SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_190-752c0bfe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_190-752c0bfe/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/ID_190-752c0bfe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_190-752c0bfe/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/ID_190-752c0bfe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_190-752c0bfe/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/ID_190-752c0bfe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_190-752c0bfe/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/ID_190-752c0bfe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_190-752c0bfe/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/ID_190-752c0bfe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_190-752c0bfe/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/ID_190-752c0bfe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_190-752c0bfe/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/ID_190-752c0bfe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_190-752c0bfe/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/ID_190-752c0bfe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_190-752c0bfe/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/ID_190-752c0bfe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_190-752c0bfe/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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -413.191147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.191147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.074834 (E_RNA) where: Base-Base interactions energy: -296.297 where: short stacking energy: -109.096 Base-Backbone interact. energy: 1.295 local terms energy: -131.072837 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 12.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -367.745570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.745570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.818678 (E_RNA) where: Base-Base interactions energy: -263.996 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.564 local terms energy: -119.258687 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 16.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -488.049200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.049200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.542123 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.457 local terms energy: -131.849842 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -375.729233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.729233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.021519 (E_RNA) where: Base-Base interactions energy: -274.169 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.316 local terms energy: -116.521933 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 14.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -499.927926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.927926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.695102 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.068 local terms energy: -138.927040 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (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: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -385.667006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.667006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.447781 (E_RNA) where: Base-Base interactions energy: -284.424 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.232 local terms energy: -116.617260 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 12.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -396.487602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.487602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.559204 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -116.728 Base-Backbone interact. energy: 1.797 local terms energy: -105.145867 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 20.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -510.808452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.808452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.443179 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.352 local terms energy: -148.864013 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -452.914612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.914612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.471729 (E_RNA) where: Base-Base interactions energy: -328.210 where: short stacking energy: -120.365 Base-Backbone interact. energy: -0.535 local terms energy: -130.726272 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -409.588621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.588621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.093047 (E_RNA) where: Base-Base interactions energy: -316.100 where: short stacking energy: -121.438 Base-Backbone interact. energy: 1.021 local terms energy: -109.014686 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 14.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639037 (E_RNA) where: Base-Base interactions energy: -284.492 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.297 local terms energy: -118.850159 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -524.269074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.269074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243433 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.095 local terms energy: -143.531302 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -453.821551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.821551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.753120 (E_RNA) where: Base-Base interactions energy: -333.930 where: short stacking energy: -128.714 Base-Backbone interact. energy: -1.054 local terms energy: -130.769668 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 11.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -401.686023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.686023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.750576 (E_RNA) where: Base-Base interactions energy: -293.537 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.097 local terms energy: -119.116750 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 11.065 (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: 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -403.703256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632104 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.080 local terms energy: -107.968023 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 18.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -541.273547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.273547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959726 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.613 local terms energy: -149.886485 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 3.686 (S_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: 8 Temperature: 0.950000 Total energy: -474.056450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.056450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.731510 (E_RNA) where: Base-Base interactions energy: -347.186 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.324 local terms energy: -134.221536 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 7.675 (S_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: 8 Temperature: 1.000000 Total energy: -454.599989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.599989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.448017 (E_RNA) where: Base-Base interactions energy: -330.859 where: short stacking energy: -125.681 Base-Backbone interact. energy: -0.447 local terms energy: -130.141424 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -424.290461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.290461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.260497 (E_RNA) where: Base-Base interactions energy: -313.447 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.696 local terms energy: -122.117746 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 11.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -413.135678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.135678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.149710 (E_RNA) where: Base-Base interactions energy: -325.901 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.386 local terms energy: -109.862991 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 23.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -533.037952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.037952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.582710 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.273 local terms energy: -142.829477 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 3.545 (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: 9 Temperature: 0.950000 Total energy: -458.448409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.448409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.321243 (E_RNA) where: Base-Base interactions energy: -329.594 where: short stacking energy: -121.530 Base-Backbone interact. energy: -1.906 local terms energy: -134.821530 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 7.873 (S_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: 9 Temperature: 1.000000 Total energy: -476.188541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.188541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.129268 (E_RNA) where: Base-Base interactions energy: -345.177 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.299 local terms energy: -139.653648 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 8.941 (S_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: -403.560291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.560291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.487394 (E_RNA) where: Base-Base interactions energy: -283.139 where: short stacking energy: -107.202 Base-Backbone interact. energy: -0.466 local terms energy: -130.882022 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 10.927 (S_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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -431.588336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.588336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.568587 (E_RNA) where: Base-Base interactions energy: -327.982 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.455 local terms energy: -130.131916 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 26.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -527.410410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.410410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.170267 (E_RNA) where: Base-Base interactions energy: -389.868 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.324 local terms energy: -139.978317 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -495.836176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.836176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.640480 (E_RNA) where: Base-Base interactions energy: -358.163 where: short stacking energy: -129.608 Base-Backbone interact. energy: -1.229 local terms energy: -147.248708 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 10.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -468.267975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.267975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.570760 (E_RNA) where: Base-Base interactions energy: -346.880 where: short stacking energy: -128.830 Base-Backbone interact. energy: -0.299 local terms energy: -127.391753 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: -398.133477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.133477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.812234 (E_RNA) where: Base-Base interactions energy: -306.627 where: short stacking energy: -116.007 Base-Backbone interact. energy: 0.433 local terms energy: -107.618233 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 15.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -446.170288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.170288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.456834 (E_RNA) where: Base-Base interactions energy: -344.545 where: short stacking energy: -130.627 Base-Backbone interact. energy: -0.307 local terms energy: -121.604762 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 20.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 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: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -423.427268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.427268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.488050 (E_RNA) where: Base-Base interactions energy: -319.952 where: short stacking energy: -105.261 Base-Backbone interact. energy: 0.340 local terms energy: -106.876187 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -387.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438983 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.038 local terms energy: -104.230868 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 7.442 (S_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: 11 Temperature: 0.900000 Total energy: -522.282851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.282851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.527029 (E_RNA) where: Base-Base interactions energy: -387.084 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.194 local terms energy: -140.249138 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 5.244 (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: 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -479.373490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.373490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.048878 (E_RNA) where: Base-Base interactions energy: -355.449 where: short stacking energy: -136.543 Base-Backbone interact. energy: -1.509 local terms energy: -129.091242 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -455.132943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.132943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.244147 (E_RNA) where: Base-Base interactions energy: -336.207 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.830 local terms energy: -127.207477 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -444.048913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.048913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.473566 (E_RNA) where: Base-Base interactions energy: -345.656 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.208 local terms energy: -120.608788 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 22.425 (S_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: 11 Temperature: 1.200000 Total energy: -398.137403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.863627 (E_RNA) where: Base-Base interactions energy: -302.620 where: short stacking energy: -111.029 Base-Backbone interact. energy: -0.409 local terms energy: -106.834408 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 11.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -427.746418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.746418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.141388 (E_RNA) where: Base-Base interactions energy: -307.526 where: short stacking energy: -116.572 Base-Backbone interact. energy: -0.571 local terms energy: -128.043779 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -452.456734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.456734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.060783 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.043 local terms energy: -108.676912 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -371.878065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.878065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478166 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -98.833 Base-Backbone interact. energy: -1.044 local terms energy: -122.343748 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 11.600 (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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -528.593714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591946 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.229 local terms energy: -138.405857 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -514.207939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.207939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.024470 (E_RNA) where: Base-Base interactions energy: -372.612 where: short stacking energy: -139.391 Base-Backbone interact. energy: -0.703 local terms energy: -144.709689 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -488.854755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.854755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.848567 (E_RNA) where: Base-Base interactions energy: -372.287 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.449 local terms energy: -123.113242 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -469.291002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.403113 (E_RNA) where: Base-Base interactions energy: -364.460 where: short stacking energy: -149.271 Base-Backbone interact. energy: 0.232 local terms energy: -126.175833 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 21.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -440.314072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.314072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.261697 (E_RNA) where: Base-Base interactions energy: -321.017 where: short stacking energy: -116.721 Base-Backbone interact. energy: 0.316 local terms energy: -132.560194 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 12.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -493.786371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.786371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.765677 (E_RNA) where: Base-Base interactions energy: -371.438 where: short stacking energy: -134.464 Base-Backbone interact. energy: 0.908 local terms energy: -125.235447 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -395.276018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.276018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.302883 (E_RNA) where: Base-Base interactions energy: -290.922 where: short stacking energy: -110.110 Base-Backbone interact. energy: 0.270 local terms energy: -120.651061 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 16.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -456.122549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.122549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.662657 (E_RNA) where: Base-Base interactions energy: -336.480 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.003 local terms energy: -126.179202 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 6.540 (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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -385.077149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655706 (E_RNA) where: Base-Base interactions energy: -275.528 where: short stacking energy: -104.630 Base-Backbone interact. energy: 0.285 local terms energy: -114.412352 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 4.579 (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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -534.159881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.955931 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -152.147 Base-Backbone interact. energy: -1.342 local terms energy: -141.187275 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -504.407111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.407111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.108398 (E_RNA) where: Base-Base interactions energy: -374.589 where: short stacking energy: -149.110 Base-Backbone interact. energy: -0.486 local terms energy: -140.033589 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 10.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -515.498686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.498686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.752993 (E_RNA) where: Base-Base interactions energy: -372.347 where: short stacking energy: -139.104 Base-Backbone interact. energy: -1.638 local terms energy: -145.767703 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -463.328827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.328827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.658456 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -129.484 Base-Backbone interact. energy: -1.104 local terms energy: -133.575442 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 19.330 (S_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: 13 Temperature: 1.150000 Total energy: -512.117994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.117994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.939927 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.203 local terms energy: -135.566008 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -437.174048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.174048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.322671 (E_RNA) where: Base-Base interactions energy: -320.062 where: short stacking energy: -124.482 Base-Backbone interact. energy: 2.313 local terms energy: -128.573531 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 9.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -494.200796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.200796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.170061 (E_RNA) where: Base-Base interactions energy: -368.347 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.082 local terms energy: -129.247327 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -398.950518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.950518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.683031 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -114.907 Base-Backbone interact. energy: -0.209 local terms energy: -115.205633 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 11.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -383.081471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116393 (E_RNA) where: Base-Base interactions energy: -280.324 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.581 local terms energy: -109.211678 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -524.581330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.581330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.541585 (E_RNA) where: Base-Base interactions energy: -380.040 where: short stacking energy: -141.366 Base-Backbone interact. energy: 0.411 local terms energy: -149.913306 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -40.630 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -518.069622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.069622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.879082 (E_RNA) where: Base-Base interactions energy: -386.937 where: short stacking energy: -149.089 Base-Backbone interact. energy: 2.775 local terms energy: -137.717515 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -501.376759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.376759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.140160 (E_RNA) where: Base-Base interactions energy: -376.217 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.444 local terms energy: -135.478708 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 10.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -509.279797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.279797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.989146 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.094 local terms energy: -140.444472 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -456.084497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.084497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.221941 (E_RNA) where: Base-Base interactions energy: -348.245 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.815 local terms energy: -128.161579 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 21.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -498.878599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.878599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.906891 (E_RNA) where: Base-Base interactions energy: -364.074 where: short stacking energy: -136.220 Base-Backbone interact. energy: 0.130 local terms energy: -135.963269 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -467.370680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.370680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.850744 (E_RNA) where: Base-Base interactions energy: -340.649 where: short stacking energy: -136.518 Base-Backbone interact. energy: 0.224 local terms energy: -130.426096 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -436.048081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.048081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.351431 (E_RNA) where: Base-Base interactions energy: -318.520 where: short stacking energy: -117.786 Base-Backbone interact. energy: -0.070 local terms energy: -122.761261 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -392.490610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.575230 (E_RNA) where: Base-Base interactions energy: -280.361 where: short stacking energy: -108.583 Base-Backbone interact. energy: -0.145 local terms energy: -117.068832 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -526.362338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.362338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.275496 (E_RNA) where: Base-Base interactions energy: -385.306 where: short stacking energy: -146.285 Base-Backbone interact. energy: -1.014 local terms energy: -145.955807 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 5.913 (S_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: -522.070572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.070572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.011501 (E_RNA) where: Base-Base interactions energy: -380.768 where: short stacking energy: -141.372 Base-Backbone interact. energy: -0.214 local terms energy: -144.029220 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 2.941 (S_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: 15 Temperature: 1.050000 Total energy: -529.574260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.574260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.987213 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -148.035 Base-Backbone interact. energy: 1.050 local terms energy: -138.738332 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -499.510495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.510495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316482 (E_RNA) where: Base-Base interactions energy: -371.144 where: short stacking energy: -150.406 Base-Backbone interact. energy: -1.062 local terms energy: -136.110940 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -502.005933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.340659 (E_RNA) where: Base-Base interactions energy: -373.765 where: short stacking energy: -130.474 Base-Backbone interact. energy: -0.122 local terms energy: -128.454262 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -37.875 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: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -446.684825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.684825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.470744 (E_RNA) where: Base-Base interactions energy: -329.532 where: short stacking energy: -130.784 Base-Backbone interact. energy: -0.286 local terms energy: -139.652762 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 22.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -451.818814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.818814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.723702 (E_RNA) where: Base-Base interactions energy: -333.664 where: short stacking energy: -133.830 Base-Backbone interact. energy: -0.278 local terms energy: -125.781863 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 7.905 (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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -529.694459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.694459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.142067 (E_RNA) where: Base-Base interactions energy: -407.185 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.113 local terms energy: -122.843832 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -356.888428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.888428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.339460 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -87.098 Base-Backbone interact. energy: -0.309 local terms energy: -115.918333 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -547.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931178 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.674 local terms energy: -152.156845 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -529.678541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.678541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.542620 (E_RNA) where: Base-Base interactions energy: -389.743 where: short stacking energy: -149.138 Base-Backbone interact. energy: -0.091 local terms energy: -144.708634 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -542.267849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.324416 (E_RNA) where: Base-Base interactions energy: -403.691 where: short stacking energy: -152.808 Base-Backbone interact. energy: 0.165 local terms energy: -139.797555 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -517.525431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.525431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.281401 (E_RNA) where: Base-Base interactions energy: -374.906 where: short stacking energy: -136.008 Base-Backbone interact. energy: -0.608 local terms energy: -144.767069 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -519.748748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.748748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.264240 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -139.723 Base-Backbone interact. energy: 0.594 local terms energy: -135.338967 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -39.581 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: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -488.489017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.489017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.337418 (E_RNA) where: Base-Base interactions energy: -372.386 where: short stacking energy: -134.564 Base-Backbone interact. energy: -0.730 local terms energy: -118.221549 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 2.848 (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: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -484.022357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.022357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.149866 (E_RNA) where: Base-Base interactions energy: -355.341 where: short stacking energy: -139.621 Base-Backbone interact. energy: 2.754 local terms energy: -134.563148 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -429.483400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.483400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.419069 (E_RNA) where: Base-Base interactions energy: -328.053 where: short stacking energy: -123.740 Base-Backbone interact. energy: -1.616 local terms energy: -124.749587 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 24.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -543.617200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.617200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.342579 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -152.544 Base-Backbone interact. energy: -0.140 local terms energy: -134.753010 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -48.223 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: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -380.288969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.288969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.886070 (E_RNA) where: Base-Base interactions energy: -283.586 where: short stacking energy: -112.591 Base-Backbone interact. energy: -0.021 local terms energy: -106.279305 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -550.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368584 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.037 local terms energy: -150.949880 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -38.740 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -539.886465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.886465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.737230 (E_RNA) where: Base-Base interactions energy: -395.973 where: short stacking energy: -146.492 Base-Backbone interact. energy: 2.088 local terms energy: -147.851450 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -40.143 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -514.705328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.705328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.681753 (E_RNA) where: Base-Base interactions energy: -380.613 where: short stacking energy: -143.883 Base-Backbone interact. energy: -1.149 local terms energy: -137.919835 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -531.246916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.246916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429434 (E_RNA) where: Base-Base interactions energy: -378.343 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.014 local terms energy: -154.072346 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -518.970781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.970781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.165592 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.538 local terms energy: -138.609944 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -486.259046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.259046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.450479 (E_RNA) where: Base-Base interactions energy: -347.492 where: short stacking energy: -124.382 Base-Backbone interact. energy: -0.352 local terms energy: -139.606589 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -33.967 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: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -473.017449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.017449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.445640 (E_RNA) where: Base-Base interactions energy: -354.079 where: short stacking energy: -136.524 Base-Backbone interact. energy: -0.492 local terms energy: -127.874483 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -557.812091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.812091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.373549 (E_RNA) where: Base-Base interactions energy: -413.298 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.021 local terms energy: -145.055149 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -417.179373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.179373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.366194 (E_RNA) where: Base-Base interactions energy: -316.020 where: short stacking energy: -121.675 Base-Backbone interact. energy: -1.871 local terms energy: -117.474634 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 18.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -393.472157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.472157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.648888 (E_RNA) where: Base-Base interactions energy: -282.386 where: short stacking energy: -110.535 Base-Backbone interact. energy: -0.587 local terms energy: -120.675196 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 10.177 (S_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: 18 Temperature: 0.900000 Total energy: -551.301658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048649 (E_RNA) where: Base-Base interactions energy: -398.195 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.007 local terms energy: -154.847278 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -531.926899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.926899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983919 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -154.587 Base-Backbone interact. energy: 2.894 local terms energy: -135.293454 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -527.964457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.964457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.739455 (E_RNA) where: Base-Base interactions energy: -396.188 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.120 local terms energy: -133.431548 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -509.441655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.441655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.666334 (E_RNA) where: Base-Base interactions energy: -377.943 where: short stacking energy: -146.536 Base-Backbone interact. energy: 0.446 local terms energy: -136.169206 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -523.508023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.508023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.375373 (E_RNA) where: Base-Base interactions energy: -377.990 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.493 local terms energy: -151.891841 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 6.867 (S_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: 18 Temperature: 1.150000 Total energy: -498.222041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.222041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.138193 (E_RNA) where: Base-Base interactions energy: -363.223 where: short stacking energy: -139.811 Base-Backbone interact. energy: -0.125 local terms energy: -140.789954 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 5.916 (S_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: -559.744883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.744883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.289067 (E_RNA) where: Base-Base interactions energy: -419.360 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.298 local terms energy: -140.630450 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -48.058 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: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -482.282264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.282264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.165616 (E_RNA) where: Base-Base interactions energy: -362.186 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.171 local terms energy: -122.808746 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -448.882159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.882159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.168765 (E_RNA) where: Base-Base interactions energy: -337.390 where: short stacking energy: -127.000 Base-Backbone interact. energy: -1.508 local terms energy: -128.270157 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 18.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -389.521984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.521984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.835411 (E_RNA) where: Base-Base interactions energy: -282.855 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.189 local terms energy: -116.790887 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -551.503729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.503729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.724018 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.195 local terms energy: -149.945416 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -41.095 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: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -544.164191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.164191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.331755 (E_RNA) where: Base-Base interactions energy: -398.540 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.009 local terms energy: -147.783630 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -527.106138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442229 (E_RNA) where: Base-Base interactions energy: -374.258 where: short stacking energy: -142.077 Base-Backbone interact. energy: 1.021 local terms energy: -158.205223 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -526.025120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.025120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.202243 (E_RNA) where: Base-Base interactions energy: -393.639 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.585 local terms energy: -133.977440 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -510.624500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.624500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.150821 (E_RNA) where: Base-Base interactions energy: -377.721 where: short stacking energy: -146.751 Base-Backbone interact. energy: -0.842 local terms energy: -135.588012 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -559.232703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.232703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.658763 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.004 local terms energy: -148.218789 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -460.982970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.982970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.119022 (E_RNA) where: Base-Base interactions energy: -326.948 where: short stacking energy: -123.864 Base-Backbone interact. energy: -0.202 local terms energy: -138.969217 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 5.136 (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: 19 Temperature: 1.250000 Total energy: -443.761030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.761030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.196623 (E_RNA) where: Base-Base interactions energy: -340.952 where: short stacking energy: -136.423 Base-Backbone interact. energy: -1.529 local terms energy: -123.715473 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 22.436 (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: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -469.407568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.407568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.636379 (E_RNA) where: Base-Base interactions energy: -355.547 where: short stacking energy: -136.052 Base-Backbone interact. energy: -0.872 local terms energy: -118.217800 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 5.229 (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: 19 Temperature: 1.350000 Total energy: -381.175441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.175441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.222898 (E_RNA) where: Base-Base interactions energy: -279.550 where: short stacking energy: -98.050 Base-Backbone interact. energy: -0.959 local terms energy: -108.660686 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -548.527331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.776216 (E_RNA) where: Base-Base interactions energy: -401.166 where: short stacking energy: -154.463 Base-Backbone interact. energy: 0.953 local terms energy: -149.563166 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -551.041800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.041800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.529397 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.014 local terms energy: -158.045118 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -520.781113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.781113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.585202 (E_RNA) where: Base-Base interactions energy: -387.655 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.216 local terms energy: -133.714864 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -38.694 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -531.739628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.739628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.166425 (E_RNA) where: Base-Base interactions energy: -388.515 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.369 local terms energy: -149.281909 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -577.824505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.824505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952680 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.042 local terms energy: -149.312387 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -510.690757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.690757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.865643 (E_RNA) where: Base-Base interactions energy: -376.999 where: short stacking energy: -139.069 Base-Backbone interact. energy: -0.597 local terms energy: -136.268908 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -460.001153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.001153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.633450 (E_RNA) where: Base-Base interactions energy: -333.297 where: short stacking energy: -128.657 Base-Backbone interact. energy: -0.083 local terms energy: -130.254008 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -470.353325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.353325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.688429 (E_RNA) where: Base-Base interactions energy: -362.434 where: short stacking energy: -139.213 Base-Backbone interact. energy: -0.720 local terms energy: -123.534721 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 16.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -476.478731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.478731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.796304 (E_RNA) where: Base-Base interactions energy: -347.332 where: short stacking energy: -131.561 Base-Backbone interact. energy: -0.330 local terms energy: -133.134124 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -374.007832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.007832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.968584 (E_RNA) where: Base-Base interactions energy: -283.651 where: short stacking energy: -106.656 Base-Backbone interact. energy: 0.534 local terms energy: -107.851899 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 16.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -543.470845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.187064 (E_RNA) where: Base-Base interactions energy: -400.196 where: short stacking energy: -149.078 Base-Backbone interact. energy: 0.577 local terms energy: -146.016872 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -544.417617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.417617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.272685 (E_RNA) where: Base-Base interactions energy: -397.776 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.026 local terms energy: -147.470653 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -527.510405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.510405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.577213 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -129.629 Base-Backbone interact. energy: -0.063 local terms energy: -154.367309 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -585.637535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.637535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.937990 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.001 local terms energy: -160.490025 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.433 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -520.816424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.816424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.013082 (E_RNA) where: Base-Base interactions energy: -374.298 where: short stacking energy: -145.994 Base-Backbone interact. energy: -0.359 local terms energy: -152.356061 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 6.197 (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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -495.767939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.767939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.680124 (E_RNA) where: Base-Base interactions energy: -364.137 where: short stacking energy: -133.290 Base-Backbone interact. energy: -0.528 local terms energy: -135.015739 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -468.286722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.286722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.563947 (E_RNA) where: Base-Base interactions energy: -357.015 where: short stacking energy: -123.014 Base-Backbone interact. energy: 0.610 local terms energy: -114.159223 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -483.262090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.262090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.996877 (E_RNA) where: Base-Base interactions energy: -361.390 where: short stacking energy: -137.377 Base-Backbone interact. energy: -0.479 local terms energy: -129.127471 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. 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: -446.324808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.324808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.060981 (E_RNA) where: Base-Base interactions energy: -355.221 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.454 local terms energy: -111.386247 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 20.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -362.261522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.261522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.070757 (E_RNA) where: Base-Base interactions energy: -267.418 where: short stacking energy: -99.353 Base-Backbone interact. energy: -0.673 local terms energy: -112.979818 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 18.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -549.074797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.074797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.113744 (E_RNA) where: Base-Base interactions energy: -396.731 where: short stacking energy: -147.536 Base-Backbone interact. energy: -0.049 local terms energy: -153.334021 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -553.645578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.645578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.253486 (E_RNA) where: Base-Base interactions energy: -411.299 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.121 local terms energy: -142.832809 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -592.070274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.070274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.322433 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.041 local terms energy: -161.605672 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -52.269 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: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -521.630340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.630340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.622634 (E_RNA) where: Base-Base interactions energy: -377.557 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.559 local terms energy: -144.506827 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -516.783746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.783746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.482336 (E_RNA) where: Base-Base interactions energy: -377.536 where: short stacking energy: -145.723 Base-Backbone interact. energy: 1.242 local terms energy: -143.187714 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -509.441744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.441744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.330605 (E_RNA) where: Base-Base interactions energy: -368.282 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.395 local terms energy: -142.653437 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -38.203 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -505.564847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.564847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.750557 (E_RNA) where: Base-Base interactions energy: -367.471 where: short stacking energy: -142.928 Base-Backbone interact. energy: -0.256 local terms energy: -145.023699 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -493.988702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.988702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.423260 (E_RNA) where: Base-Base interactions energy: -377.755 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.670 local terms energy: -116.998417 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -36.229 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: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -445.107376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.107376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.030939 (E_RNA) where: Base-Base interactions energy: -353.167 where: short stacking energy: -137.645 Base-Backbone interact. energy: -0.364 local terms energy: -114.499716 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 22.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -408.281563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.281563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.227117 (E_RNA) where: Base-Base interactions energy: -307.324 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.012 local terms energy: -111.280401 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -547.043321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.043321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.179583 (E_RNA) where: Base-Base interactions energy: -393.310 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.195 local terms energy: -154.675073 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -590.105806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.105806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.435211 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.012 local terms energy: -154.187046 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -548.556095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.556095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.739268 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -154.048 Base-Backbone interact. energy: 1.985 local terms energy: -142.403274 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -41.668 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -527.622442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.622442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.985468 (E_RNA) where: Base-Base interactions energy: -385.624 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.782 local terms energy: -144.580244 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -514.617430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.617430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469115 (E_RNA) where: Base-Base interactions energy: -381.606 where: short stacking energy: -144.394 Base-Backbone interact. energy: 1.340 local terms energy: -137.203220 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -491.220146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.220146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.087940 (E_RNA) where: Base-Base interactions energy: -370.020 where: short stacking energy: -144.522 Base-Backbone interact. energy: -0.428 local terms energy: -130.640239 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 9.868 (S_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: -484.718073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.718073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.992291 (E_RNA) where: Base-Base interactions energy: -368.301 where: short stacking energy: -144.895 Base-Backbone interact. energy: -1.022 local terms energy: -124.669128 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -497.232375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.232375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.207502 (E_RNA) where: Base-Base interactions energy: -368.469 where: short stacking energy: -137.165 Base-Backbone interact. energy: 0.631 local terms energy: -131.369298 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -439.095036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.095036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.851357 (E_RNA) where: Base-Base interactions energy: -328.856 where: short stacking energy: -131.595 Base-Backbone interact. energy: -0.458 local terms energy: -130.537230 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 20.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -444.201077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.201077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.399638 (E_RNA) where: Base-Base interactions energy: -331.762 where: short stacking energy: -130.394 Base-Backbone interact. energy: -0.421 local terms energy: -119.216476 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -611.862100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.862100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.243428 (E_RNA) where: Base-Base interactions energy: -438.785 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.002 local terms energy: -173.455991 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -536.095343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.095343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.822460 (E_RNA) where: Base-Base interactions energy: -389.629 where: short stacking energy: -151.744 Base-Backbone interact. energy: 0.259 local terms energy: -148.452881 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -546.458311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.458311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.655962 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.151 local terms energy: -132.684206 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -523.624161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.624161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.103860 (E_RNA) where: Base-Base interactions energy: -378.448 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.606 local terms energy: -147.049362 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -494.220822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.220822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.120307 (E_RNA) where: Base-Base interactions energy: -365.239 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.682 local terms energy: -135.199059 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -515.194348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.194348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.007525 (E_RNA) where: Base-Base interactions energy: -376.907 where: short stacking energy: -138.356 Base-Backbone interact. energy: 0.504 local terms energy: -139.604961 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -36.812 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: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -494.380956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.380956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.866954 (E_RNA) where: Base-Base interactions energy: -362.754 where: short stacking energy: -134.758 Base-Backbone interact. energy: -0.316 local terms energy: -135.796637 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -479.166015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.166015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.193981 (E_RNA) where: Base-Base interactions energy: -346.254 where: short stacking energy: -129.894 Base-Backbone interact. energy: 0.330 local terms energy: -135.270514 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -431.073483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.073483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.721230 (E_RNA) where: Base-Base interactions energy: -317.593 where: short stacking energy: -122.851 Base-Backbone interact. energy: -0.822 local terms energy: -131.305902 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 18.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -447.024414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.024414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.686280 (E_RNA) where: Base-Base interactions energy: -339.197 where: short stacking energy: -124.124 Base-Backbone interact. energy: -0.907 local terms energy: -111.582943 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 4.662 (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: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -603.545002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.545002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.779239 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.123 local terms energy: -164.699288 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.076 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: 25 Temperature: 0.950000 Total energy: -567.225748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.225748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.353330 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -155.377 Base-Backbone interact. energy: 1.011 local terms energy: -154.365849 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -42.975 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: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -538.975887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.975887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.167774 (E_RNA) where: Base-Base interactions energy: -395.312 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.085 local terms energy: -145.770348 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -511.649776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.649776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.900845 (E_RNA) where: Base-Base interactions energy: -373.751 where: short stacking energy: -140.486 Base-Backbone interact. energy: -0.186 local terms energy: -139.963871 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -522.972821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.972821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.267562 (E_RNA) where: Base-Base interactions energy: -376.348 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.669 local terms energy: -152.250472 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -530.104343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.104343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.586760 (E_RNA) where: Base-Base interactions energy: -395.870 where: short stacking energy: -146.968 Base-Backbone interact. energy: 0.228 local terms energy: -134.945031 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -40.326 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -508.728540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.728540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.561916 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.232 local terms energy: -139.153394 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -476.111109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.111109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.804851 (E_RNA) where: Base-Base interactions energy: -353.835 where: short stacking energy: -131.608 Base-Backbone interact. energy: -0.027 local terms energy: -129.325881 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -438.091623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.091623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.835491 (E_RNA) where: Base-Base interactions energy: -349.555 where: short stacking energy: -134.990 Base-Backbone interact. energy: -1.991 local terms energy: -108.289464 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 21.744 (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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -412.085902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.085902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.472554 (E_RNA) where: Base-Base interactions energy: -310.090 where: short stacking energy: -111.570 Base-Backbone interact. energy: -0.013 local terms energy: -113.368734 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 11.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -608.789724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.789724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813897 (E_RNA) where: Base-Base interactions energy: -444.947 where: short stacking energy: -174.603 Base-Backbone interact. energy: -0.045 local terms energy: -163.821899 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.003 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: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -556.123846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.123846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.531546 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -153.084 Base-Backbone interact. energy: 2.464 local terms energy: -149.558100 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -42.596 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: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -540.890472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.890472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.357833 (E_RNA) where: Base-Base interactions energy: -392.381 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.022 local terms energy: -150.954767 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -512.639390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.639390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923669 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -152.316 Base-Backbone interact. energy: 1.377 local terms energy: -145.791045 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 6.284 (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: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -537.291446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.291446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.852989 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -149.797 Base-Backbone interact. energy: 0.811 local terms energy: -134.249953 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -509.847458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.847458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.082610 (E_RNA) where: Base-Base interactions energy: -378.881 where: short stacking energy: -143.429 Base-Backbone interact. energy: -0.990 local terms energy: -137.211750 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -504.220873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.220873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.230264 (E_RNA) where: Base-Base interactions energy: -374.722 where: short stacking energy: -144.523 Base-Backbone interact. energy: 2.257 local terms energy: -136.574025 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -516.000977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.000977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.652914 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -147.849 Base-Backbone interact. energy: 1.599 local terms energy: -130.797723 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -39.692 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: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -446.847594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.847594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.040489 (E_RNA) where: Base-Base interactions energy: -335.456 where: short stacking energy: -124.730 Base-Backbone interact. energy: -0.048 local terms energy: -118.535841 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 7.193 (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: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -423.513670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.513670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.162075 (E_RNA) where: Base-Base interactions energy: -333.198 where: short stacking energy: -126.791 Base-Backbone interact. energy: -0.320 local terms energy: -112.643224 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 22.648 (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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -608.034859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.034859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.375961 (E_RNA) where: Base-Base interactions energy: -444.053 where: short stacking energy: -174.154 Base-Backbone interact. energy: -0.001 local terms energy: -164.321513 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.219 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -561.741656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.741656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040848 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.139 local terms energy: -142.065141 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -39.614 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -544.713340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.713340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.097594 (E_RNA) where: Base-Base interactions energy: -403.291 where: short stacking energy: -151.681 Base-Backbone interact. energy: 0.304 local terms energy: -144.110590 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -538.789460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.789460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.249635 (E_RNA) where: Base-Base interactions energy: -398.001 where: short stacking energy: -146.570 Base-Backbone interact. energy: -0.425 local terms energy: -140.823458 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -509.518849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.518849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.669985 (E_RNA) where: Base-Base interactions energy: -375.542 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.798 local terms energy: -139.329938 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -499.444808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.444808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.411848 (E_RNA) where: Base-Base interactions energy: -368.726 where: short stacking energy: -137.860 Base-Backbone interact. energy: 0.252 local terms energy: -135.937643 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -41.728 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: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -505.931682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.931682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.445327 (E_RNA) where: Base-Base interactions energy: -381.228 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.168 local terms energy: -126.049528 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -519.881186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.881186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.560065 (E_RNA) where: Base-Base interactions energy: -384.558 where: short stacking energy: -145.621 Base-Backbone interact. energy: -1.560 local terms energy: -134.442532 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -428.611557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.611557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.444744 (E_RNA) where: Base-Base interactions energy: -310.321 where: short stacking energy: -103.289 Base-Backbone interact. energy: 0.833 local terms energy: -122.594364 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -424.044785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.044785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.421795 (E_RNA) where: Base-Base interactions energy: -336.171 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.648 local terms energy: -105.602676 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 18.377 (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: 28 Temperature: 0.900000 Total energy: -602.980204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.980204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.319865 (E_RNA) where: Base-Base interactions energy: -438.110 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.034 local terms energy: -165.175999 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.189 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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -567.555972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424760 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -150.687 Base-Backbone interact. energy: 1.919 local terms energy: -161.194385 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -549.320340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.320340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.959154 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -151.396 Base-Backbone interact. energy: 0.231 local terms energy: -148.673099 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -532.967394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.967394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.673074 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -147.020 Base-Backbone interact. energy: -0.015 local terms energy: -142.795749 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -492.918373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.918373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.029803 (E_RNA) where: Base-Base interactions energy: -374.223 where: short stacking energy: -147.089 Base-Backbone interact. energy: 0.552 local terms energy: -128.358831 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -490.888274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.888274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.123759 (E_RNA) where: Base-Base interactions energy: -371.522 where: short stacking energy: -139.599 Base-Backbone interact. energy: 3.369 local terms energy: -124.970743 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -509.794703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.794703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.357345 (E_RNA) where: Base-Base interactions energy: -387.462 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.171 local terms energy: -124.724676 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -500.232142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.232142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.643331 (E_RNA) where: Base-Base interactions energy: -380.428 where: short stacking energy: -142.913 Base-Backbone interact. energy: 7.242 local terms energy: -129.457460 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 2.411 (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: 28 Temperature: 1.300000 Total energy: -436.420901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.420901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.119550 (E_RNA) where: Base-Base interactions energy: -337.379 where: short stacking energy: -121.884 Base-Backbone interact. energy: -0.580 local terms energy: -117.160338 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 18.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -450.723827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.723827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.243951 (E_RNA) where: Base-Base interactions energy: -351.282 where: short stacking energy: -141.049 Base-Backbone interact. energy: -1.149 local terms energy: -104.813015 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -604.743691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.743691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872035 (E_RNA) where: Base-Base interactions energy: -444.618 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.692 local terms energy: -159.561833 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -49.615 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: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -562.679011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.679011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.068890 (E_RNA) where: Base-Base interactions energy: -412.524 where: short stacking energy: -154.145 Base-Backbone interact. energy: 1.686 local terms energy: -152.231120 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -40.238 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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -555.461976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.461976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.026254 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -151.206 Base-Backbone interact. energy: 0.090 local terms energy: -149.997093 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -41.609 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: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -511.803800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.803800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.013823 (E_RNA) where: Base-Base interactions energy: -382.611 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.185 local terms energy: -134.217079 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 5.210 (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: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -531.410676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.410676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.460802 (E_RNA) where: Base-Base interactions energy: -395.037 where: short stacking energy: -150.610 Base-Backbone interact. energy: 1.184 local terms energy: -138.608001 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -528.352754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.352754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.245511 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -149.787 Base-Backbone interact. energy: -0.117 local terms energy: -131.843178 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -481.324507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.324507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.576867 (E_RNA) where: Base-Base interactions energy: -361.881 where: short stacking energy: -138.806 Base-Backbone interact. energy: -0.863 local terms energy: -125.833301 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 7.252 (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: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -489.186044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.186044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.918486 (E_RNA) where: Base-Base interactions energy: -375.520 where: short stacking energy: -134.546 Base-Backbone interact. energy: 0.285 local terms energy: -116.683328 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -33.595 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -438.851344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.851344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.043081 (E_RNA) where: Base-Base interactions energy: -334.553 where: short stacking energy: -128.389 Base-Backbone interact. energy: 0.399 local terms energy: -123.889065 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 19.192 (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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -429.947278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.947278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.444366 (E_RNA) where: Base-Base interactions energy: -316.228 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.039 local terms energy: -118.177516 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 4.497 (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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -605.273668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.273668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.316896 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.001 local terms energy: -167.529483 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -564.976648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.976648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.296061 (E_RNA) where: Base-Base interactions energy: -417.598 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.430 local terms energy: -147.267804 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -40.213 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: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -555.767746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.767746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.274664 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.076 local terms energy: -138.860182 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -40.108 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: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -519.175164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.175164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.940097 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -151.330 Base-Backbone interact. energy: 0.760 local terms energy: -148.166101 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -547.617742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.617742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.983161 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.442 local terms energy: -144.488333 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -519.223536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.223536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.142056 (E_RNA) where: Base-Base interactions energy: -385.037 where: short stacking energy: -148.516 Base-Backbone interact. energy: 0.236 local terms energy: -136.341167 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -518.190286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.190286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.568631 (E_RNA) where: Base-Base interactions energy: -379.772 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.274 local terms energy: -138.522580 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -37.443 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: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -475.797834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.797834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.926553 (E_RNA) where: Base-Base interactions energy: -355.804 where: short stacking energy: -140.896 Base-Backbone interact. energy: 3.171 local terms energy: -130.293076 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -443.462943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.462943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.014943 (E_RNA) where: Base-Base interactions energy: -327.492 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.079 local terms energy: -120.444569 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 4.552 (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: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -428.638718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.638718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.454690 (E_RNA) where: Base-Base interactions energy: -329.160 where: short stacking energy: -121.996 Base-Backbone interact. energy: -0.694 local terms energy: -124.601414 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 25.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -607.866483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.866483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.007027 (E_RNA) where: Base-Base interactions energy: -435.833 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.009 local terms energy: -172.164442 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -50.877 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: 31 Temperature: 0.950000 Total energy: -552.874335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.874335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.322338 (E_RNA) where: Base-Base interactions energy: -402.708 where: short stacking energy: -147.618 Base-Backbone interact. energy: 1.565 local terms energy: -152.179525 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -549.001001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.001001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.273079 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -157.492 Base-Backbone interact. energy: 0.538 local terms energy: -136.939049 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -38.059 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: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -553.759355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.759355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.746746 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.998 local terms energy: -151.733444 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -42.812 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: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -509.349521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.349521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.194750 (E_RNA) where: Base-Base interactions energy: -378.072 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.573 local terms energy: -135.549663 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 4.845 (S_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: 31 Temperature: 1.150000 Total energy: -521.031525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.031525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.049484 (E_RNA) where: Base-Base interactions energy: -390.938 where: short stacking energy: -142.329 Base-Backbone interact. energy: 3.871 local terms energy: -134.982029 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -495.273890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.273890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.976999 (E_RNA) where: Base-Base interactions energy: -365.401 where: short stacking energy: -129.312 Base-Backbone interact. energy: -0.543 local terms energy: -130.033716 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -479.545686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.545686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.615505 (E_RNA) where: Base-Base interactions energy: -347.322 where: short stacking energy: -126.647 Base-Backbone interact. energy: -0.677 local terms energy: -137.616702 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -453.743693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.743693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.546984 (E_RNA) where: Base-Base interactions energy: -332.218 where: short stacking energy: -123.626 Base-Backbone interact. energy: 0.192 local terms energy: -124.521090 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -427.262973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.262973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.875056 (E_RNA) where: Base-Base interactions energy: -336.535 where: short stacking energy: -131.449 Base-Backbone interact. energy: 0.134 local terms energy: -110.474318 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 19.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -609.660490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.660490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.663438 (E_RNA) where: Base-Base interactions energy: -442.872 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.042 local terms energy: -166.749546 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -561.455280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.455280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809447 (E_RNA) where: Base-Base interactions energy: -411.936 where: short stacking energy: -154.246 Base-Backbone interact. energy: 0.237 local terms energy: -150.110876 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -555.803278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.803278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.204218 (E_RNA) where: Base-Base interactions energy: -412.823 where: short stacking energy: -153.664 Base-Backbone interact. energy: 1.546 local terms energy: -144.927472 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -37.953 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: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -561.977946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.977946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.727809 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -148.995 Base-Backbone interact. energy: -0.551 local terms energy: -157.715510 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -44.595 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: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -522.702695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.702695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.564225 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -145.917 Base-Backbone interact. energy: 1.424 local terms energy: -143.055186 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -496.836989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.836989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.428254 (E_RNA) where: Base-Base interactions energy: -363.408 where: short stacking energy: -142.915 Base-Backbone interact. energy: -0.669 local terms energy: -145.350838 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 12.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -489.169413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.169413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.176031 (E_RNA) where: Base-Base interactions energy: -375.121 where: short stacking energy: -142.445 Base-Backbone interact. energy: 1.686 local terms energy: -118.740984 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 3.007 (S_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: -493.477995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.477995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.962985 (E_RNA) where: Base-Base interactions energy: -367.243 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.459 local terms energy: -131.261045 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 5.485 (S_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: 32 Temperature: 1.300000 Total energy: -450.345794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.345794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.304962 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -134.171 Base-Backbone interact. energy: 1.600 local terms energy: -128.730915 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -435.688651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.688651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.072113 (E_RNA) where: Base-Base interactions energy: -331.136 where: short stacking energy: -124.154 Base-Backbone interact. energy: -0.713 local terms energy: -123.223476 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 19.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -611.117078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.117078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.173333 (E_RNA) where: Base-Base interactions energy: -443.700 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.002 local terms energy: -167.471297 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -49.006 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: 33 Temperature: 0.950000 Total energy: -558.430112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.430112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.885701 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -148.798 Base-Backbone interact. energy: 1.342 local terms energy: -150.710628 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -562.264690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.264690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.408067 (E_RNA) where: Base-Base interactions energy: -422.466 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.117 local terms energy: -139.824873 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -563.859894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.859894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.941910 (E_RNA) where: Base-Base interactions energy: -420.344 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.090 local terms energy: -143.508163 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -43.650 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: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -522.655443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.655443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.763769 (E_RNA) where: Base-Base interactions energy: -386.581 where: short stacking energy: -145.030 Base-Backbone interact. energy: 2.022 local terms energy: -141.205027 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 3.108 (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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -517.267467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.267467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.236872 (E_RNA) where: Base-Base interactions energy: -389.233 where: short stacking energy: -138.814 Base-Backbone interact. energy: 5.674 local terms energy: -136.677736 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -485.438333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.438333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.957395 (E_RNA) where: Base-Base interactions energy: -358.556 where: short stacking energy: -138.444 Base-Backbone interact. energy: 2.435 local terms energy: -136.836892 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -459.392361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.392361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.394304 (E_RNA) where: Base-Base interactions energy: -335.489 where: short stacking energy: -123.757 Base-Backbone interact. energy: 0.666 local terms energy: -128.571837 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -472.766505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.766505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.774574 (E_RNA) where: Base-Base interactions energy: -363.328 where: short stacking energy: -134.333 Base-Backbone interact. energy: -1.140 local terms energy: -115.307113 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -438.071158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.071158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.767543 (E_RNA) where: Base-Base interactions energy: -324.598 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.949 local terms energy: -132.220123 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 19.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -611.052237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.052237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.344171 (E_RNA) where: Base-Base interactions energy: -448.885 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.002 local terms energy: -162.457688 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.307 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: 34 Temperature: 0.950000 Total energy: -566.996989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.996989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681133 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.916 local terms energy: -146.764501 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -577.073929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.073929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.508434 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.638 local terms energy: -151.393985 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -43.604 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: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -549.369808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.369808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.526929 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -155.295 Base-Backbone interact. energy: 0.163 local terms energy: -137.254179 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -509.268112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.268112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.355941 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -135.374 Base-Backbone interact. energy: 0.135 local terms energy: -135.193372 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -502.691425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.691425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.524116 (E_RNA) where: Base-Base interactions energy: -374.626 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.075 local terms energy: -128.822682 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -464.907605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.907605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.458669 (E_RNA) where: Base-Base interactions energy: -345.339 where: short stacking energy: -127.110 Base-Backbone interact. energy: 1.685 local terms energy: -124.803902 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -474.442818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.442818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.618637 (E_RNA) where: Base-Base interactions energy: -354.190 where: short stacking energy: -139.456 Base-Backbone interact. energy: -0.652 local terms energy: -128.776604 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 9.176 (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: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -473.789163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.789163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.408360 (E_RNA) where: Base-Base interactions energy: -352.213 where: short stacking energy: -126.788 Base-Backbone interact. energy: -0.582 local terms energy: -123.614041 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -37.817 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: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -427.686202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.686202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.229946 (E_RNA) where: Base-Base interactions energy: -334.262 where: short stacking energy: -130.756 Base-Backbone interact. energy: -0.638 local terms energy: -116.330253 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 23.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -607.239038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.239038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.294423 (E_RNA) where: Base-Base interactions energy: -448.916 where: short stacking energy: -175.162 Base-Backbone interact. energy: -0.011 local terms energy: -158.367300 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -48.615 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -583.265838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.265838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.400551 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -160.425 Base-Backbone interact. energy: 0.832 local terms energy: -156.768234 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -45.335 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: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -552.115486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.115486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.392339 (E_RNA) where: Base-Base interactions energy: -398.891 where: short stacking energy: -146.535 Base-Backbone interact. energy: 1.792 local terms energy: -155.293616 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -40.338 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: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -547.749541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.749541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.247439 (E_RNA) where: Base-Base interactions energy: -406.166 where: short stacking energy: -152.528 Base-Backbone interact. energy: 0.649 local terms energy: -142.730938 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -40.467 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: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -514.219914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.219914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.573200 (E_RNA) where: Base-Base interactions energy: -385.187 where: short stacking energy: -133.563 Base-Backbone interact. energy: 1.395 local terms energy: -130.781563 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -509.565038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.565038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.105841 (E_RNA) where: Base-Base interactions energy: -379.312 where: short stacking energy: -128.699 Base-Backbone interact. energy: 0.827 local terms energy: -132.781317 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -461.369794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.369794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.994343 (E_RNA) where: Base-Base interactions energy: -334.593 where: short stacking energy: -120.604 Base-Backbone interact. energy: 0.044 local terms energy: -128.444805 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -470.087045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.087045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.258295 (E_RNA) where: Base-Base interactions energy: -345.934 where: short stacking energy: -132.551 Base-Backbone interact. energy: -1.224 local terms energy: -135.100372 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 12.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -484.162660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.162660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.753544 (E_RNA) where: Base-Base interactions energy: -355.055 where: short stacking energy: -134.313 Base-Backbone interact. energy: -1.015 local terms energy: -131.683247 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -436.557097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.557097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.380170 (E_RNA) where: Base-Base interactions energy: -339.827 where: short stacking energy: -132.960 Base-Backbone interact. energy: 0.697 local terms energy: -119.250249 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 21.823 (S_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: 36 Temperature: 0.900000 Total energy: -614.714061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.714061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.844750 (E_RNA) where: Base-Base interactions energy: -454.825 where: short stacking energy: -177.238 Base-Backbone interact. energy: 0.283 local terms energy: -160.302798 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -584.020833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.020833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.180667 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.331 local terms energy: -155.289384 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -44.231 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -552.622868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.622868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.623946 (E_RNA) where: Base-Base interactions energy: -405.349 where: short stacking energy: -150.712 Base-Backbone interact. energy: 0.668 local terms energy: -148.943037 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -39.478 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -545.738957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.738957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.156610 (E_RNA) where: Base-Base interactions energy: -408.351 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.232 local terms energy: -137.573419 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -525.767014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.767014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.348782 (E_RNA) where: Base-Base interactions energy: -381.338 where: short stacking energy: -142.531 Base-Backbone interact. energy: -0.083 local terms energy: -146.928017 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -503.699668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.699668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.175977 (E_RNA) where: Base-Base interactions energy: -374.871 where: short stacking energy: -138.301 Base-Backbone interact. energy: 0.384 local terms energy: -130.688773 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -484.579203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.579203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.671684 (E_RNA) where: Base-Base interactions energy: -354.632 where: short stacking energy: -139.584 Base-Backbone interact. energy: -0.139 local terms energy: -134.900840 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -464.197765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.197765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.064887 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -127.561 Base-Backbone interact. energy: -0.506 local terms energy: -118.095377 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 5.867 (S_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: 36 Temperature: 1.300000 Total energy: -471.190202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.190202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383360 (E_RNA) where: Base-Base interactions energy: -346.859 where: short stacking energy: -125.569 Base-Backbone interact. energy: -1.060 local terms energy: -127.464293 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 4.193 (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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -418.908271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.908271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.816462 (E_RNA) where: Base-Base interactions energy: -338.374 where: short stacking energy: -129.936 Base-Backbone interact. energy: -1.032 local terms energy: -94.410416 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 14.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -599.616837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.616837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746389 (E_RNA) where: Base-Base interactions energy: -439.520 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.309 local terms energy: -159.917235 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -557.420928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.420928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.978699 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -159.972 Base-Backbone interact. energy: 1.217 local terms energy: -144.855506 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -580.805364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.805364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.876632 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.435 local terms energy: -160.382242 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -545.045255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.045255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.451443 (E_RNA) where: Base-Base interactions energy: -389.892 where: short stacking energy: -139.281 Base-Backbone interact. energy: -0.321 local terms energy: -155.238652 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -43.060 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -527.451557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.451557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.628282 (E_RNA) where: Base-Base interactions energy: -385.298 where: short stacking energy: -145.744 Base-Backbone interact. energy: 2.517 local terms energy: -148.847493 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -527.098854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.098854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.609539 (E_RNA) where: Base-Base interactions energy: -387.530 where: short stacking energy: -142.886 Base-Backbone interact. energy: -0.098 local terms energy: -139.981208 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -490.629548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.629548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.325697 (E_RNA) where: Base-Base interactions energy: -369.559 where: short stacking energy: -137.101 Base-Backbone interact. energy: 0.286 local terms energy: -122.052195 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -502.167796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.167796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.663652 (E_RNA) where: Base-Base interactions energy: -367.805 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.683 local terms energy: -142.176400 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 8.496 (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: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -467.742360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.742360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.293203 (E_RNA) where: Base-Base interactions energy: -345.546 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.354 local terms energy: -127.392734 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -437.373059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.373059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.522857 (E_RNA) where: Base-Base interactions energy: -333.044 where: short stacking energy: -124.904 Base-Backbone interact. energy: -1.073 local terms energy: -121.405887 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 18.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -614.914800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.914800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.070194 (E_RNA) where: Base-Base interactions energy: -449.118 where: short stacking energy: -174.869 Base-Backbone interact. energy: -0.001 local terms energy: -165.951204 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -561.991750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.991750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.377836 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -157.069 Base-Backbone interact. energy: 0.413 local terms energy: -148.438052 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -585.095180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.095180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.221552 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.399 local terms energy: -164.226793 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -47.942 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -549.279409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.279409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.601506 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -151.787 Base-Backbone interact. energy: 1.217 local terms energy: -143.544313 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -520.625058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.625058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.907250 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.185 local terms energy: -135.374264 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -523.409573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.409573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.061490 (E_RNA) where: Base-Base interactions energy: -388.440 where: short stacking energy: -145.388 Base-Backbone interact. energy: -0.863 local terms energy: -135.758412 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -507.864446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.864446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.582574 (E_RNA) where: Base-Base interactions energy: -375.545 where: short stacking energy: -141.036 Base-Backbone interact. energy: -0.089 local terms energy: -133.948236 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -490.122155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.122155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.125892 (E_RNA) where: Base-Base interactions energy: -367.530 where: short stacking energy: -127.358 Base-Backbone interact. energy: -0.764 local terms energy: -126.831780 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -463.862356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.862356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.294882 (E_RNA) where: Base-Base interactions energy: -331.820 where: short stacking energy: -121.153 Base-Backbone interact. energy: -1.558 local terms energy: -138.916127 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -414.143652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.143652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.798300 (E_RNA) where: Base-Base interactions energy: -312.086 where: short stacking energy: -114.207 Base-Backbone interact. energy: -0.752 local terms energy: -120.960238 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 19.655 (S_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: 39 Temperature: 0.900000 Total energy: -607.474002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.474002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.706777 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.006 local terms energy: -164.463325 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -49.818 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -584.837761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.199087 (E_RNA) where: Base-Base interactions energy: -423.482 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.190 local terms energy: -161.526568 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -45.282 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -549.439268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.439268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.787576 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -152.932 Base-Backbone interact. energy: 0.673 local terms energy: -139.290573 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -37.055 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: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -521.352539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.352539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.079369 (E_RNA) where: Base-Base interactions energy: -389.080 where: short stacking energy: -143.065 Base-Backbone interact. energy: -0.723 local terms energy: -132.277046 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -34.199 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -549.481058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.481058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.123276 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -156.070 Base-Backbone interact. energy: -1.341 local terms energy: -148.828451 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -503.024259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.024259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.928551 (E_RNA) where: Base-Base interactions energy: -364.770 where: short stacking energy: -136.684 Base-Backbone interact. energy: -0.239 local terms energy: -141.919015 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -506.779602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.779602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.009813 (E_RNA) where: Base-Base interactions energy: -380.271 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.068 local terms energy: -129.670972 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -488.005428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.005428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.850548 (E_RNA) where: Base-Base interactions energy: -363.640 where: short stacking energy: -137.056 Base-Backbone interact. energy: -0.619 local terms energy: -128.591714 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -467.234788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.234788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.560109 (E_RNA) where: Base-Base interactions energy: -345.473 where: short stacking energy: -128.395 Base-Backbone interact. energy: -0.370 local terms energy: -127.717927 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -429.982424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.982424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.997580 (E_RNA) where: Base-Base interactions energy: -318.173 where: short stacking energy: -121.204 Base-Backbone interact. energy: -0.239 local terms energy: -139.773633 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 28.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -591.952284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.952284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.201410 (E_RNA) where: Base-Base interactions energy: -437.867 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.316 local terms energy: -154.576470 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -606.750951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.750951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.905676 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.001 local terms energy: -167.759146 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -534.104713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.104713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.004965 (E_RNA) where: Base-Base interactions energy: -381.869 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.333 local terms energy: -153.802972 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -547.228539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.228539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.582614 (E_RNA) where: Base-Base interactions energy: -406.109 where: short stacking energy: -151.639 Base-Backbone interact. energy: 1.522 local terms energy: -142.995389 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -37.386 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: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -544.612089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.612089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.315160 (E_RNA) where: Base-Base interactions energy: -397.783 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.191 local terms energy: -147.341793 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -41.247 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: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -511.040365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.040365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.149782 (E_RNA) where: Base-Base interactions energy: -381.397 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.299 local terms energy: -130.453233 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -35.313 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: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -495.486529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.486529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.387408 (E_RNA) where: Base-Base interactions energy: -361.983 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.360 local terms energy: -137.044487 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -500.128951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.128951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.732889 (E_RNA) where: Base-Base interactions energy: -376.069 where: short stacking energy: -138.003 Base-Backbone interact. energy: 1.095 local terms energy: -125.758097 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -476.223772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.223772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.788969 (E_RNA) where: Base-Base interactions energy: -365.701 where: short stacking energy: -137.480 Base-Backbone interact. energy: 6.787 local terms energy: -122.874636 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -425.046161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.046161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.699687 (E_RNA) where: Base-Base interactions energy: -318.224 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.803 local terms energy: -121.672425 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 15.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -590.091682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.734912 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.265 local terms energy: -155.048753 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -598.265552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.598151 (E_RNA) where: Base-Base interactions energy: -442.851 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.004 local terms energy: -155.743210 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.301 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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -544.536338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.536338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.715088 (E_RNA) where: Base-Base interactions energy: -407.438 where: short stacking energy: -152.027 Base-Backbone interact. energy: 0.143 local terms energy: -137.420114 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -38.520 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: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -546.090772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.090772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.229947 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.308 local terms energy: -145.267403 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -547.286207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.286207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.544314 (E_RNA) where: Base-Base interactions energy: -410.304 where: short stacking energy: -154.961 Base-Backbone interact. energy: 2.350 local terms energy: -139.590449 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -515.348838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.348838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.988860 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -144.608 Base-Backbone interact. energy: -0.124 local terms energy: -121.803823 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -34.583 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -506.511397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.511397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.314594 (E_RNA) where: Base-Base interactions energy: -367.075 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.751 local terms energy: -145.488110 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -508.822436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.822436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.831532 (E_RNA) where: Base-Base interactions energy: -376.832 where: short stacking energy: -140.636 Base-Backbone interact. energy: 3.718 local terms energy: -139.718011 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -473.635670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.635670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.488121 (E_RNA) where: Base-Base interactions energy: -346.787 where: short stacking energy: -128.061 Base-Backbone interact. energy: -1.748 local terms energy: -130.952391 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 5.852 (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: 41 Temperature: 1.350000 Total energy: -422.693345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.693345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.051605 (E_RNA) where: Base-Base interactions energy: -327.987 where: short stacking energy: -134.152 Base-Backbone interact. energy: -0.259 local terms energy: -114.805937 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 20.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -605.455317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.455317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.538636 (E_RNA) where: Base-Base interactions energy: -445.848 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.001 local terms energy: -161.263842 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -584.727344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.727344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838564 (E_RNA) where: Base-Base interactions energy: -423.239 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.206 local terms energy: -161.393385 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -549.536496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.536496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.810375 (E_RNA) where: Base-Base interactions energy: -405.625 where: short stacking energy: -148.734 Base-Backbone interact. energy: 0.469 local terms energy: -144.654885 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -39.263 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: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -538.361258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.361258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.958786 (E_RNA) where: Base-Base interactions energy: -390.051 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.562 local terms energy: -148.345867 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -532.115947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.115947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.734387 (E_RNA) where: Base-Base interactions energy: -396.447 where: short stacking energy: -144.129 Base-Backbone interact. energy: -0.381 local terms energy: -135.906769 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -42.136 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: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -543.827912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.827912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.805984 (E_RNA) where: Base-Base interactions energy: -395.154 where: short stacking energy: -148.939 Base-Backbone interact. energy: -1.735 local terms energy: -147.917331 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -535.183259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.183259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.564236 (E_RNA) where: Base-Base interactions energy: -388.405 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.166 local terms energy: -146.993764 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -42.157 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: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -492.436068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.436068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.646237 (E_RNA) where: Base-Base interactions energy: -369.374 where: short stacking energy: -135.509 Base-Backbone interact. energy: -0.946 local terms energy: -125.326092 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -433.579960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.579960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.355237 (E_RNA) where: Base-Base interactions energy: -324.427 where: short stacking energy: -129.861 Base-Backbone interact. energy: 1.066 local terms energy: -132.994686 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 22.775 (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: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -429.274348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.274348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.677509 (E_RNA) where: Base-Base interactions energy: -325.252 where: short stacking energy: -121.315 Base-Backbone interact. energy: -0.473 local terms energy: -109.951989 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -607.873918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.873918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.136474 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.001 local terms energy: -173.687287 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -587.157936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502923 (E_RNA) where: Base-Base interactions energy: -431.085 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.240 local terms energy: -156.178153 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -44.560 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -543.420457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.420457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.256312 (E_RNA) where: Base-Base interactions energy: -395.217 where: short stacking energy: -145.141 Base-Backbone interact. energy: 0.279 local terms energy: -149.318235 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -551.707844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.707844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.179052 (E_RNA) where: Base-Base interactions energy: -409.829 where: short stacking energy: -154.039 Base-Backbone interact. energy: 1.485 local terms energy: -143.834872 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -40.255 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: 43 Temperature: 1.100000 Total energy: -522.223784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.223784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.715107 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -141.007 Base-Backbone interact. energy: -0.717 local terms energy: -130.014269 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -33.212 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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -530.907816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.907816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.231013 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -146.183 Base-Backbone interact. energy: 0.621 local terms energy: -139.870436 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -34.129 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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -529.466790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.466790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.893333 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -143.989 Base-Backbone interact. energy: -0.795 local terms energy: -137.285604 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -485.498828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.498828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.370967 (E_RNA) where: Base-Base interactions energy: -361.125 where: short stacking energy: -123.593 Base-Backbone interact. energy: 0.298 local terms energy: -125.544289 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -40.398 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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -426.272768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.272768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.214432 (E_RNA) where: Base-Base interactions energy: -323.314 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.866 local terms energy: -120.035078 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 17.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -461.637902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.637902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.971572 (E_RNA) where: Base-Base interactions energy: -344.521 where: short stacking energy: -132.739 Base-Backbone interact. energy: -0.755 local terms energy: -130.695017 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 14.334 (S_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: 44 Temperature: 0.900000 Total energy: -610.049135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.049135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.313767 (E_RNA) where: Base-Base interactions energy: -447.128 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.003 local terms energy: -163.182589 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -593.776542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.776542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.834902 (E_RNA) where: Base-Base interactions energy: -429.404 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.164 local terms energy: -164.266441 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -45.718 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: 44 Temperature: 1.000000 Total energy: -531.814300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.814300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.689832 (E_RNA) where: Base-Base interactions energy: -384.477 where: short stacking energy: -143.117 Base-Backbone interact. energy: -0.238 local terms energy: -148.974747 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -547.520498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.520498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.898261 (E_RNA) where: Base-Base interactions energy: -397.341 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.031 local terms energy: -150.526588 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -541.704069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.704069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.251545 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -143.601 Base-Backbone interact. energy: -0.151 local terms energy: -150.385306 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -510.856474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.856474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.848050 (E_RNA) where: Base-Base interactions energy: -367.977 where: short stacking energy: -137.902 Base-Backbone interact. energy: -0.239 local terms energy: -143.632291 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -525.794316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.794316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.039490 (E_RNA) where: Base-Base interactions energy: -399.068 where: short stacking energy: -149.826 Base-Backbone interact. energy: 1.514 local terms energy: -128.485678 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -471.375357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.375357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.593634 (E_RNA) where: Base-Base interactions energy: -358.048 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.393 local terms energy: -117.152674 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -443.480046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.480046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.736550 (E_RNA) where: Base-Base interactions energy: -341.322 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.837 local terms energy: -120.577473 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 19.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -452.078035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.078035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.193597 (E_RNA) where: Base-Base interactions energy: -332.816 where: short stacking energy: -124.981 Base-Backbone interact. energy: -1.291 local terms energy: -128.086285 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -612.017643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.017643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.135481 (E_RNA) where: Base-Base interactions energy: -448.029 where: short stacking energy: -174.680 Base-Backbone interact. energy: -0.001 local terms energy: -164.105829 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.678 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -589.602459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.687394 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.589 local terms energy: -164.141176 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -46.028 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: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -534.255919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.255919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.041316 (E_RNA) where: Base-Base interactions energy: -391.465 where: short stacking energy: -144.976 Base-Backbone interact. energy: 0.009 local terms energy: -143.585211 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -554.786821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.786821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355851 (E_RNA) where: Base-Base interactions energy: -407.373 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.550 local terms energy: -147.432544 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -544.575657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.575657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.241030 (E_RNA) where: Base-Base interactions energy: -407.599 where: short stacking energy: -150.815 Base-Backbone interact. energy: -0.587 local terms energy: -137.055280 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -38.078 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: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -545.237360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.237360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.816383 (E_RNA) where: Base-Base interactions energy: -403.490 where: short stacking energy: -148.332 Base-Backbone interact. energy: 2.535 local terms energy: -144.861708 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -39.452 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: 45 Temperature: 1.200000 Total energy: -513.754989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.754989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.210876 (E_RNA) where: Base-Base interactions energy: -381.574 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.312 local terms energy: -137.324597 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -468.802984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.802984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.400931 (E_RNA) where: Base-Base interactions energy: -353.828 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.673 local terms energy: -119.900502 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -418.082849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.082849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.651552 (E_RNA) where: Base-Base interactions energy: -325.053 where: short stacking energy: -120.838 Base-Backbone interact. energy: -0.190 local terms energy: -113.408791 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 20.569 (S_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: 45 Temperature: 1.350000 Total energy: -432.800143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.800143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.222016 (E_RNA) where: Base-Base interactions energy: -330.591 where: short stacking energy: -118.737 Base-Backbone interact. energy: 0.195 local terms energy: -110.825163 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -601.380099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.380099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.414052 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.235 local terms energy: -166.673835 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -46.441 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: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -603.541068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.541068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.697199 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.014 local terms energy: -165.744554 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -49.286 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: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -556.534074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.534074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653034 (E_RNA) where: Base-Base interactions energy: -397.893 where: short stacking energy: -145.479 Base-Backbone interact. energy: 0.371 local terms energy: -159.130627 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -41.452 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: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -526.353542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.353542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.280304 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -144.675 Base-Backbone interact. energy: 0.901 local terms energy: -148.324868 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -533.578612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.578612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.455104 (E_RNA) where: Base-Base interactions energy: -392.984 where: short stacking energy: -143.110 Base-Backbone interact. energy: 1.212 local terms energy: -143.683368 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -521.524952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.524952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.155401 (E_RNA) where: Base-Base interactions energy: -380.572 where: short stacking energy: -132.985 Base-Backbone interact. energy: -1.021 local terms energy: -141.562669 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -524.172523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.172523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.582057 (E_RNA) where: Base-Base interactions energy: -389.565 where: short stacking energy: -144.573 Base-Backbone interact. energy: -0.303 local terms energy: -134.713652 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -464.062175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.062175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.179603 (E_RNA) where: Base-Base interactions energy: -347.663 where: short stacking energy: -128.189 Base-Backbone interact. energy: -0.077 local terms energy: -123.439293 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -459.338954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.338954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.624241 (E_RNA) where: Base-Base interactions energy: -330.483 where: short stacking energy: -124.434 Base-Backbone interact. energy: -0.080 local terms energy: -137.061890 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 8.285 (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: 46 Temperature: 1.350000 Total energy: -413.145094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.145094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.623288 (E_RNA) where: Base-Base interactions energy: -311.680 where: short stacking energy: -116.527 Base-Backbone interact. energy: 0.817 local terms energy: -119.759930 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 17.478 (S_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: 47 Temperature: 0.900000 Total energy: -584.438080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.438080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.705616 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.604 local terms energy: -149.805588 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -45.945 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: 47 Temperature: 0.950000 Total energy: -604.946461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.946461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.042838 (E_RNA) where: Base-Base interactions energy: -444.288 where: short stacking energy: -175.686 Base-Backbone interact. energy: -0.002 local terms energy: -160.752425 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -544.210709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.210709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.677739 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -147.568 Base-Backbone interact. energy: 1.073 local terms energy: -148.264369 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -529.215587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.215587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.585861 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -146.536 Base-Backbone interact. energy: 1.114 local terms energy: -146.596473 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -528.146729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.146729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.246393 (E_RNA) where: Base-Base interactions energy: -388.001 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.595 local terms energy: -140.650354 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -39.575 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -521.646062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.646062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.464905 (E_RNA) where: Base-Base interactions energy: -388.890 where: short stacking energy: -150.554 Base-Backbone interact. energy: 5.971 local terms energy: -139.545380 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -515.885514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.885514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.136686 (E_RNA) where: Base-Base interactions energy: -371.590 where: short stacking energy: -138.746 Base-Backbone interact. energy: 2.732 local terms energy: -149.278390 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -481.991556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.991556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.142508 (E_RNA) where: Base-Base interactions energy: -365.924 where: short stacking energy: -137.405 Base-Backbone interact. energy: -1.055 local terms energy: -125.162849 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -453.272856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.272856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.274585 (E_RNA) where: Base-Base interactions energy: -328.430 where: short stacking energy: -121.172 Base-Backbone interact. energy: 0.363 local terms energy: -135.207703 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 10.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -418.478183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.478183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.857363 (E_RNA) where: Base-Base interactions energy: -315.921 where: short stacking energy: -124.127 Base-Backbone interact. energy: -1.528 local terms energy: -121.434364 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 20.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -605.503641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.503641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.773449 (E_RNA) where: Base-Base interactions energy: -438.613 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.001 local terms energy: -167.159676 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -584.309156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.309156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.710209 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.115 local terms energy: -155.102341 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -47.100 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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -555.494328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.494328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.751026 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -151.160 Base-Backbone interact. energy: 0.073 local terms energy: -148.878503 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -41.994 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: 48 Temperature: 1.050000 Total energy: -524.764053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.764053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.175172 (E_RNA) where: Base-Base interactions energy: -382.216 where: short stacking energy: -143.492 Base-Backbone interact. energy: 0.250 local terms energy: -144.209510 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -38.762 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: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -544.403850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.403850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.616051 (E_RNA) where: Base-Base interactions energy: -405.751 where: short stacking energy: -154.076 Base-Backbone interact. energy: 1.929 local terms energy: -140.793233 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -40.031 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: 48 Temperature: 1.150000 Total energy: -508.689737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.689737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.949781 (E_RNA) where: Base-Base interactions energy: -377.502 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.201 local terms energy: -132.246979 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -517.130333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.130333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.391326 (E_RNA) where: Base-Base interactions energy: -378.374 where: short stacking energy: -144.938 Base-Backbone interact. energy: 3.752 local terms energy: -143.768788 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -40.214 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: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -487.048719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.048719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.446103 (E_RNA) where: Base-Base interactions energy: -355.287 where: short stacking energy: -129.090 Base-Backbone interact. energy: -0.937 local terms energy: -141.222159 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 10.397 (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: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -441.877029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.877029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.585121 (E_RNA) where: Base-Base interactions energy: -338.453 where: short stacking energy: -128.979 Base-Backbone interact. energy: 1.090 local terms energy: -124.221957 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 19.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -470.999423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.999423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.810213 (E_RNA) where: Base-Base interactions energy: -340.627 where: short stacking energy: -131.773 Base-Backbone interact. energy: 1.369 local terms energy: -135.552412 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -603.151322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.151322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.444754 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.002 local terms energy: -164.504865 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -48.493 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -567.901836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.352579 (E_RNA) where: Base-Base interactions energy: -414.953 where: short stacking energy: -157.643 Base-Backbone interact. energy: 2.365 local terms energy: -155.764180 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -572.908724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.908724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.331724 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.204 local terms energy: -152.451951 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -44.707 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: 49 Temperature: 1.050000 Total energy: -524.465726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.465726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.798435 (E_RNA) where: Base-Base interactions energy: -390.522 where: short stacking energy: -146.393 Base-Backbone interact. energy: 0.398 local terms energy: -136.674840 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -38.558 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: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -548.638369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.638369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.167073 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -151.329 Base-Backbone interact. energy: 0.111 local terms energy: -144.053871 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -40.897 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: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -527.050946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.050946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.543085 (E_RNA) where: Base-Base interactions energy: -386.429 where: short stacking energy: -140.393 Base-Backbone interact. energy: 1.609 local terms energy: -142.722868 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -37.832 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: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -514.951376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.951376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.958182 (E_RNA) where: Base-Base interactions energy: -372.643 where: short stacking energy: -137.452 Base-Backbone interact. energy: 0.668 local terms energy: -143.982472 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -488.314070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.314070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.915762 (E_RNA) where: Base-Base interactions energy: -347.164 where: short stacking energy: -125.980 Base-Backbone interact. energy: -1.102 local terms energy: -142.650312 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -455.422417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.422417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.292316 (E_RNA) where: Base-Base interactions energy: -340.743 where: short stacking energy: -127.027 Base-Backbone interact. energy: -0.119 local terms energy: -133.430176 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 18.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -462.276519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.276519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.337924 (E_RNA) where: Base-Base interactions energy: -345.826 where: short stacking energy: -140.193 Base-Backbone interact. energy: -0.142 local terms energy: -124.370354 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -604.214901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.214901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.425816 (E_RNA) where: Base-Base interactions energy: -449.235 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.003 local terms energy: -155.187477 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -49.038 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: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -571.774334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.774334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.181139 (E_RNA) where: Base-Base interactions energy: -413.588 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.537 local terms energy: -158.056261 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -43.075 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: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -582.857669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.857669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083150 (E_RNA) where: Base-Base interactions energy: -426.673 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.284 local terms energy: -156.269954 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.225 (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: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -521.843864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.843864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.322207 (E_RNA) where: Base-Base interactions energy: -397.044 where: short stacking energy: -152.424 Base-Backbone interact. energy: 2.228 local terms energy: -128.506475 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -553.422168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.422168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.184331 (E_RNA) where: Base-Base interactions energy: -414.271 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.127 local terms energy: -139.786679 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -534.845382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.845382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.836126 (E_RNA) where: Base-Base interactions energy: -394.301 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.384 local terms energy: -141.151062 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -526.991717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.991717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.152562 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -143.082 Base-Backbone interact. energy: 0.115 local terms energy: -130.247996 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -497.516819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.516819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.855870 (E_RNA) where: Base-Base interactions energy: -368.519 where: short stacking energy: -128.531 Base-Backbone interact. energy: -1.081 local terms energy: -129.255692 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -446.893806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.893806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.193682 (E_RNA) where: Base-Base interactions energy: -340.978 where: short stacking energy: -132.672 Base-Backbone interact. energy: 1.772 local terms energy: -122.987937 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 15.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -454.719646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.719646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.709959 (E_RNA) where: Base-Base interactions energy: -347.063 where: short stacking energy: -125.643 Base-Backbone interact. energy: -0.121 local terms energy: -118.525925 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 10.990 (S_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: 51 Temperature: 0.900000 Total energy: -605.173470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.173470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.526794 (E_RNA) where: Base-Base interactions energy: -447.544 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.001 local terms energy: -158.241186 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -580.181062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.181062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364103 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.019 local terms energy: -156.384711 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -565.725626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.725626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204789 (E_RNA) where: Base-Base interactions energy: -411.740 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.220 local terms energy: -154.244519 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -41.948 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: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -555.245964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.245964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.863604 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -148.043 Base-Backbone interact. energy: 3.107 local terms energy: -149.860989 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -39.510 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -526.877052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.877052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.220046 (E_RNA) where: Base-Base interactions energy: -382.795 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.697 local terms energy: -144.727770 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -518.956798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.956798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.424636 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -149.897 Base-Backbone interact. energy: 1.386 local terms energy: -129.559298 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -37.623 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: 51 Temperature: 1.200000 Total energy: -519.642267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.642267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.787457 (E_RNA) where: Base-Base interactions energy: -373.377 where: short stacking energy: -135.873 Base-Backbone interact. energy: 0.914 local terms energy: -149.324636 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -482.749232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.749232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.369791 (E_RNA) where: Base-Base interactions energy: -361.891 where: short stacking energy: -137.341 Base-Backbone interact. energy: -1.810 local terms energy: -123.668320 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. 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: -458.801070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.801070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.814327 (E_RNA) where: Base-Base interactions energy: -338.763 where: short stacking energy: -132.840 Base-Backbone interact. energy: -0.035 local terms energy: -138.016359 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 18.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -442.634526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.634526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.912711 (E_RNA) where: Base-Base interactions energy: -327.827 where: short stacking energy: -126.087 Base-Backbone interact. energy: -0.674 local terms energy: -123.024423 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -590.271790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.271790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.565399 (E_RNA) where: Base-Base interactions energy: -434.098 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.123 local terms energy: -156.344004 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -595.918205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.214109 (E_RNA) where: Base-Base interactions energy: -430.039 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.240 local terms energy: -166.892785 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -554.544931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870148 (E_RNA) where: Base-Base interactions energy: -400.602 where: short stacking energy: -146.842 Base-Backbone interact. energy: 0.100 local terms energy: -154.367981 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -558.706772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.706772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.283334 (E_RNA) where: Base-Base interactions energy: -410.951 where: short stacking energy: -153.361 Base-Backbone interact. energy: 0.869 local terms energy: -149.201364 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -42.491 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -508.587047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.587047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.898197 (E_RNA) where: Base-Base interactions energy: -381.771 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.221 local terms energy: -127.906428 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -36.639 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: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -520.877480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.877480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.398893 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -147.964 Base-Backbone interact. energy: 0.565 local terms energy: -135.406781 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -37.036 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: 52 Temperature: 1.200000 Total energy: -518.185959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.185959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.804190 (E_RNA) where: Base-Base interactions energy: -389.592 where: short stacking energy: -145.411 Base-Backbone interact. energy: -0.775 local terms energy: -128.437663 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -479.738659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.738659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.587950 (E_RNA) where: Base-Base interactions energy: -364.339 where: short stacking energy: -143.626 Base-Backbone interact. energy: -0.965 local terms energy: -116.284246 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -459.119048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.119048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.167549 (E_RNA) where: Base-Base interactions energy: -341.055 where: short stacking energy: -128.405 Base-Backbone interact. energy: -0.003 local terms energy: -127.109801 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -441.527510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.527510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.063966 (E_RNA) where: Base-Base interactions energy: -331.896 where: short stacking energy: -120.453 Base-Backbone interact. energy: 3.916 local terms energy: -130.083692 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 16.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -596.556374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.556374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.711511 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.080 local terms energy: -159.656616 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -606.278298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.278298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.414788 (E_RNA) where: Base-Base interactions energy: -437.982 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.001 local terms energy: -168.432195 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -545.496171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.496171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.941823 (E_RNA) where: Base-Base interactions energy: -398.799 where: short stacking energy: -146.029 Base-Backbone interact. energy: 0.448 local terms energy: -147.590858 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -553.736316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.736316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.010937 (E_RNA) where: Base-Base interactions energy: -408.985 where: short stacking energy: -153.858 Base-Backbone interact. energy: 1.004 local terms energy: -146.030512 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -39.148 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: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -521.874268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.874268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.592885 (E_RNA) where: Base-Base interactions energy: -381.481 where: short stacking energy: -138.235 Base-Backbone interact. energy: 1.500 local terms energy: -142.612354 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -527.139365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.139365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.527679 (E_RNA) where: Base-Base interactions energy: -389.978 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.003 local terms energy: -137.547061 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -522.989813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.989813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.897509 (E_RNA) where: Base-Base interactions energy: -383.418 where: short stacking energy: -147.220 Base-Backbone interact. energy: -0.499 local terms energy: -139.980114 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -485.443318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.443318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.225041 (E_RNA) where: Base-Base interactions energy: -369.710 where: short stacking energy: -136.468 Base-Backbone interact. energy: -0.367 local terms energy: -120.148345 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -453.673291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.673291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.217183 (E_RNA) where: Base-Base interactions energy: -332.987 where: short stacking energy: -123.359 Base-Backbone interact. energy: 0.183 local terms energy: -125.413358 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -430.425427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.425427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.847746 (E_RNA) where: Base-Base interactions energy: -324.276 where: short stacking energy: -114.584 Base-Backbone interact. energy: -0.837 local terms energy: -126.508175 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 20.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -614.116369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.116369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.335493 (E_RNA) where: Base-Base interactions energy: -443.797 where: short stacking energy: -177.182 Base-Backbone interact. energy: -0.011 local terms energy: -170.526825 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -584.433616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502795 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.041 local terms energy: -161.825998 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -561.363853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.524141 (E_RNA) where: Base-Base interactions energy: -411.237 where: short stacking energy: -154.951 Base-Backbone interact. energy: 0.824 local terms energy: -151.111261 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -41.410 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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -549.956573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.956573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.187546 (E_RNA) where: Base-Base interactions energy: -408.175 where: short stacking energy: -152.342 Base-Backbone interact. energy: 3.367 local terms energy: -145.379049 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -537.809882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.809882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.976436 (E_RNA) where: Base-Base interactions energy: -403.308 where: short stacking energy: -152.472 Base-Backbone interact. energy: 1.228 local terms energy: -135.896678 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -39.590 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: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -507.708441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.708441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.447010 (E_RNA) where: Base-Base interactions energy: -383.542 where: short stacking energy: -140.514 Base-Backbone interact. energy: 3.314 local terms energy: -128.218359 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -525.317980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.317980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.635625 (E_RNA) where: Base-Base interactions energy: -392.893 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.328 local terms energy: -132.414304 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -38.477 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: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -510.608071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.608071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.976819 (E_RNA) where: Base-Base interactions energy: -395.712 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.659 local terms energy: -118.606085 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -456.831317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.831317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.505732 (E_RNA) where: Base-Base interactions energy: -353.438 where: short stacking energy: -126.026 Base-Backbone interact. energy: 0.132 local terms energy: -109.199969 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -446.819599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.819599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.752971 (E_RNA) where: Base-Base interactions energy: -349.858 where: short stacking energy: -131.740 Base-Backbone interact. energy: -0.207 local terms energy: -113.688800 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 16.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -602.954891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049893 (E_RNA) where: Base-Base interactions energy: -443.913 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.041 local terms energy: -159.095042 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -577.288546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.422609 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.135 local terms energy: -151.125587 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -42.256 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: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -587.314360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.496333 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.007 local terms energy: -158.764914 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -48.205 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: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -562.202229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.202229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.520359 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -162.403 Base-Backbone interact. energy: 0.241 local terms energy: -147.392002 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -547.576393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.576393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.308135 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -150.560 Base-Backbone interact. energy: -0.238 local terms energy: -151.260207 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -504.637840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.637840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.960179 (E_RNA) where: Base-Base interactions energy: -378.753 where: short stacking energy: -143.689 Base-Backbone interact. energy: -0.298 local terms energy: -126.909396 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -32.855 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: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -524.551733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.551733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.020107 (E_RNA) where: Base-Base interactions energy: -386.281 where: short stacking energy: -143.929 Base-Backbone interact. energy: -1.348 local terms energy: -137.391363 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -465.119661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.119661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.671438 (E_RNA) where: Base-Base interactions energy: -339.678 where: short stacking energy: -133.256 Base-Backbone interact. energy: -0.255 local terms energy: -128.738530 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -499.379398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.379398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.790241 (E_RNA) where: Base-Base interactions energy: -375.684 where: short stacking energy: -138.385 Base-Backbone interact. energy: -1.372 local terms energy: -122.734414 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -41.372 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: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -440.996693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.996693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.770946 (E_RNA) where: Base-Base interactions energy: -323.198 where: short stacking energy: -125.786 Base-Backbone interact. energy: 1.531 local terms energy: -133.103681 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 13.774 (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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -613.923277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.923277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.057995 (E_RNA) where: Base-Base interactions energy: -445.585 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.587 local terms energy: -167.885848 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -51.526 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -567.837745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.837745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.146425 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -158.109 Base-Backbone interact. energy: -1.095 local terms energy: -151.305356 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -559.154370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.154370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.572499 (E_RNA) where: Base-Base interactions energy: -409.934 where: short stacking energy: -156.138 Base-Backbone interact. energy: 0.249 local terms energy: -149.887454 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -583.367873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.501341 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.574 local terms energy: -161.056699 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -538.925256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.925256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.354172 (E_RNA) where: Base-Base interactions energy: -397.111 where: short stacking energy: -146.243 Base-Backbone interact. energy: 1.148 local terms energy: -143.390418 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -507.467388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.467388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.862759 (E_RNA) where: Base-Base interactions energy: -383.476 where: short stacking energy: -136.478 Base-Backbone interact. energy: -0.475 local terms energy: -124.911739 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -37.194 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -523.156476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.156476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.034488 (E_RNA) where: Base-Base interactions energy: -390.101 where: short stacking energy: -147.262 Base-Backbone interact. energy: 0.044 local terms energy: -133.977800 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -460.947262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.947262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.594993 (E_RNA) where: Base-Base interactions energy: -341.151 where: short stacking energy: -128.309 Base-Backbone interact. energy: -0.091 local terms energy: -121.352884 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -31.458 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: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -490.631774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.631774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.035309 (E_RNA) where: Base-Base interactions energy: -362.964 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.118 local terms energy: -129.953599 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -439.305644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.305644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.229451 (E_RNA) where: Base-Base interactions energy: -329.771 where: short stacking energy: -126.900 Base-Backbone interact. energy: 0.109 local terms energy: -128.568023 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 18.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -620.837499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.837499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.174103 (E_RNA) where: Base-Base interactions energy: -450.998 where: short stacking energy: -179.985 Base-Backbone interact. energy: -0.001 local terms energy: -170.409847 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -557.844853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.844853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.310399 (E_RNA) where: Base-Base interactions energy: -400.826 where: short stacking energy: -147.043 Base-Backbone interact. energy: 0.853 local terms energy: -158.337312 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -42.359 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -560.646471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.646471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.920828 (E_RNA) where: Base-Base interactions energy: -406.393 where: short stacking energy: -155.949 Base-Backbone interact. energy: 0.207 local terms energy: -154.734806 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -40.115 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: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -596.698954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.698954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.957320 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -167.321 Base-Backbone interact. energy: 0.266 local terms energy: -166.589477 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -50.429 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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -544.596585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.596585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.172109 (E_RNA) where: Base-Base interactions energy: -402.431 where: short stacking energy: -153.661 Base-Backbone interact. energy: 1.313 local terms energy: -144.054176 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -39.177 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -516.419780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.419780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.242332 (E_RNA) where: Base-Base interactions energy: -377.671 where: short stacking energy: -144.185 Base-Backbone interact. energy: 0.997 local terms energy: -140.568783 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -550.445666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.445666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.100993 (E_RNA) where: Base-Base interactions energy: -407.362 where: short stacking energy: -151.175 Base-Backbone interact. energy: 1.605 local terms energy: -145.344191 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -493.544936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.544936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.455977 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.282 local terms energy: -126.279534 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -447.052162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.052162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.526140 (E_RNA) where: Base-Base interactions energy: -332.376 where: short stacking energy: -126.071 Base-Backbone interact. energy: 0.702 local terms energy: -121.852199 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -426.311723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.311723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.701321 (E_RNA) where: Base-Base interactions energy: -321.344 where: short stacking energy: -126.212 Base-Backbone interact. energy: -0.089 local terms energy: -123.268435 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 18.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -612.782047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.782047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.065262 (E_RNA) where: Base-Base interactions energy: -441.013 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.042 local terms energy: -173.923307 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -566.014496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.014496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656653 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.123 local terms energy: -152.942992 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -602.681268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.681268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.886228 (E_RNA) where: Base-Base interactions energy: -438.394 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.578 local terms energy: -163.914007 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.505 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: 58 Temperature: 1.050000 Total energy: -557.904133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.105150 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -156.146 Base-Backbone interact. energy: 1.937 local terms energy: -144.280283 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -43.374 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -521.366365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.366365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.559092 (E_RNA) where: Base-Base interactions energy: -387.229 where: short stacking energy: -150.728 Base-Backbone interact. energy: -0.145 local terms energy: -136.185650 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -528.351125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.351125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.366035 (E_RNA) where: Base-Base interactions energy: -385.138 where: short stacking energy: -144.956 Base-Backbone interact. energy: 0.236 local terms energy: -147.464029 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -493.295556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.295556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.541594 (E_RNA) where: Base-Base interactions energy: -373.419 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.261 local terms energy: -120.862265 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -522.062950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.062950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.626903 (E_RNA) where: Base-Base interactions energy: -390.317 where: short stacking energy: -145.369 Base-Backbone interact. energy: 2.261 local terms energy: -134.570489 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -39.910 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: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -443.091821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.091821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.508157 (E_RNA) where: Base-Base interactions energy: -338.744 where: short stacking energy: -126.297 Base-Backbone interact. energy: -0.256 local terms energy: -118.508547 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 14.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -430.468048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.468048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.590048 (E_RNA) where: Base-Base interactions energy: -330.197 where: short stacking energy: -122.468 Base-Backbone interact. energy: -0.056 local terms energy: -107.336609 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -610.220174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.220174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.382046 (E_RNA) where: Base-Base interactions energy: -453.744 where: short stacking energy: -176.425 Base-Backbone interact. energy: -0.002 local terms energy: -156.635446 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -614.096360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.096360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.191423 (E_RNA) where: Base-Base interactions energy: -446.026 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.247 local terms energy: -167.919123 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.021 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: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -556.623489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.623489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.954220 (E_RNA) where: Base-Base interactions energy: -410.386 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.582 local terms energy: -145.985779 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -42.288 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -557.957128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.957128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.249394 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.247 local terms energy: -149.250912 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -42.287 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: 59 Temperature: 1.100000 Total energy: -529.297102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.297102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.729372 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -143.124 Base-Backbone interact. energy: 0.745 local terms energy: -144.784066 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -523.383259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.383259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.243432 (E_RNA) where: Base-Base interactions energy: -381.113 where: short stacking energy: -137.245 Base-Backbone interact. energy: 1.582 local terms energy: -147.711601 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -499.705085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.705085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.487813 (E_RNA) where: Base-Base interactions energy: -372.633 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.599 local terms energy: -131.255035 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -534.836934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.836934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.417788 (E_RNA) where: Base-Base interactions energy: -383.840 where: short stacking energy: -148.681 Base-Backbone interact. energy: -2.183 local terms energy: -150.394611 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -443.983499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.983499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.207654 (E_RNA) where: Base-Base interactions energy: -340.761 where: short stacking energy: -119.778 Base-Backbone interact. energy: 1.867 local terms energy: -117.313175 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 12.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -424.277440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.277440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.381356 (E_RNA) where: Base-Base interactions energy: -305.172 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.168 local terms energy: -125.040973 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -31.639 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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -610.954469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.954469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.092383 (E_RNA) where: Base-Base interactions energy: -438.087 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.004 local terms energy: -173.001319 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -598.755049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.755049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994040 (E_RNA) where: Base-Base interactions energy: -429.938 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.020 local terms energy: -169.036806 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.957 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -560.117135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.117135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.308140 (E_RNA) where: Base-Base interactions energy: -419.948 where: short stacking energy: -158.247 Base-Backbone interact. energy: 0.006 local terms energy: -140.366308 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -537.460851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.460851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.964944 (E_RNA) where: Base-Base interactions energy: -389.961 where: short stacking energy: -146.293 Base-Backbone interact. energy: 0.577 local terms energy: -148.580702 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -529.164655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.164655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.938974 (E_RNA) where: Base-Base interactions energy: -389.679 where: short stacking energy: -145.270 Base-Backbone interact. energy: 0.231 local terms energy: -140.490375 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -516.217721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.217721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.496096 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -138.378 Base-Backbone interact. energy: -0.195 local terms energy: -139.383451 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -528.923064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.923064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.600496 (E_RNA) where: Base-Base interactions energy: -387.820 where: short stacking energy: -141.288 Base-Backbone interact. energy: -0.378 local terms energy: -141.402405 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -40.929 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: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -489.419736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.419736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.881553 (E_RNA) where: Base-Base interactions energy: -367.795 where: short stacking energy: -140.473 Base-Backbone interact. energy: -0.158 local terms energy: -123.928268 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -431.121886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.121886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.167809 (E_RNA) where: Base-Base interactions energy: -311.139 where: short stacking energy: -111.769 Base-Backbone interact. energy: -0.275 local terms energy: -127.753476 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -414.328968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.328968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.615461 (E_RNA) where: Base-Base interactions energy: -323.284 where: short stacking energy: -113.563 Base-Backbone interact. energy: 0.435 local terms energy: -109.766920 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 18.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -610.497268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.497268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.777820 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.000 local terms energy: -173.195974 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -49.945 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: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -564.324348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.324348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.531044 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -157.098 Base-Backbone interact. energy: 0.469 local terms energy: -148.715539 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -40.862 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: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -588.997477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.997477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.217861 (E_RNA) where: Base-Base interactions energy: -429.766 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.009 local terms energy: -159.442729 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -533.895385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.895385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.281341 (E_RNA) where: Base-Base interactions energy: -394.605 where: short stacking energy: -145.469 Base-Backbone interact. energy: 0.033 local terms energy: -139.708804 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -40.842 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -537.879702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.879702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.956433 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -153.489 Base-Backbone interact. energy: 0.798 local terms energy: -140.618582 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -524.671957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.671957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.154269 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.413 local terms energy: -131.536225 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -506.946055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.946055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048675 (E_RNA) where: Base-Base interactions energy: -376.965 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.228 local terms energy: -131.855790 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -478.193945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.193945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.827603 (E_RNA) where: Base-Base interactions energy: -364.016 where: short stacking energy: -128.031 Base-Backbone interact. energy: -0.722 local terms energy: -116.090061 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -401.107437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.107437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.038727 (E_RNA) where: Base-Base interactions energy: -305.014 where: short stacking energy: -110.122 Base-Backbone interact. energy: -0.072 local terms energy: -106.952409 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 10.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -431.180637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.180637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.529977 (E_RNA) where: Base-Base interactions energy: -340.918 where: short stacking energy: -130.143 Base-Backbone interact. energy: 0.985 local terms energy: -107.596976 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 16.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -603.438306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.438306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.479215 (E_RNA) where: Base-Base interactions energy: -443.625 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.049 local terms energy: -159.805574 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -569.216714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.216714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.572852 (E_RNA) where: Base-Base interactions energy: -421.294 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.212 local terms energy: -148.067512 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -595.471007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.471007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.680299 (E_RNA) where: Base-Base interactions energy: -440.176 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.159 local terms energy: -155.345563 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -545.570159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.570159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.083668 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -146.428 Base-Backbone interact. energy: 0.368 local terms energy: -142.515639 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -523.172171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.172171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.633815 (E_RNA) where: Base-Base interactions energy: -378.412 where: short stacking energy: -144.002 Base-Backbone interact. energy: 0.845 local terms energy: -147.066965 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -527.370668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.370668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.487448 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -150.406 Base-Backbone interact. energy: 0.851 local terms energy: -138.004078 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -499.495426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.495426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.170905 (E_RNA) where: Base-Base interactions energy: -373.833 where: short stacking energy: -140.950 Base-Backbone interact. energy: 2.292 local terms energy: -129.629399 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -478.402798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.402798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.807233 (E_RNA) where: Base-Base interactions energy: -351.108 where: short stacking energy: -130.294 Base-Backbone interact. energy: -0.943 local terms energy: -128.756771 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -439.694958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.694958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.971412 (E_RNA) where: Base-Base interactions energy: -336.020 where: short stacking energy: -126.653 Base-Backbone interact. energy: 4.357 local terms energy: -124.308655 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 16.276 (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: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -394.331633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.331633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.457104 (E_RNA) where: Base-Base interactions energy: -290.498 where: short stacking energy: -106.251 Base-Backbone interact. energy: -1.293 local terms energy: -111.666256 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 9.125 (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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -602.220211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.510282 (E_RNA) where: Base-Base interactions energy: -440.063 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.122 local terms energy: -162.325457 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -587.733348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.733348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926502 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.041 local terms energy: -152.859115 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.454 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: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -552.924183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.924183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.348736 (E_RNA) where: Base-Base interactions energy: -408.148 where: short stacking energy: -151.849 Base-Backbone interact. energy: 3.432 local terms energy: -148.632703 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -529.437740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.437740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.749743 (E_RNA) where: Base-Base interactions energy: -396.026 where: short stacking energy: -147.910 Base-Backbone interact. energy: 1.613 local terms energy: -140.336961 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -521.120053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.120053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.235285 (E_RNA) where: Base-Base interactions energy: -390.290 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.068 local terms energy: -133.575780 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -529.242946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.242946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.724565 (E_RNA) where: Base-Base interactions energy: -391.109 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.559 local terms energy: -138.056174 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -38.075 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: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -507.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.927750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.561370 (E_RNA) where: Base-Base interactions energy: -369.140 where: short stacking energy: -137.340 Base-Backbone interact. energy: 0.647 local terms energy: -141.068816 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -434.272108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.272108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.568330 (E_RNA) where: Base-Base interactions energy: -333.029 where: short stacking energy: -124.669 Base-Backbone interact. energy: -0.364 local terms energy: -120.175441 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 19.296 (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: 63 Temperature: 1.300000 Total energy: -457.315252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.315252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.880296 (E_RNA) where: Base-Base interactions energy: -344.919 where: short stacking energy: -126.019 Base-Backbone interact. energy: -0.128 local terms energy: -113.833498 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -400.067368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.067368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.759562 (E_RNA) where: Base-Base interactions energy: -289.884 where: short stacking energy: -104.832 Base-Backbone interact. energy: -0.804 local terms energy: -120.071469 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 10.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -590.709385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.709385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943950 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.009 local terms energy: -158.548293 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -595.378199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.378199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.561821 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.156 local terms energy: -154.782429 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -49.517 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -554.337143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.337143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.704816 (E_RNA) where: Base-Base interactions energy: -409.608 where: short stacking energy: -159.259 Base-Backbone interact. energy: 3.720 local terms energy: -148.817272 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -534.404261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.404261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.948459 (E_RNA) where: Base-Base interactions energy: -396.670 where: short stacking energy: -150.901 Base-Backbone interact. energy: 1.462 local terms energy: -139.740341 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -540.492621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.492621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960409 (E_RNA) where: Base-Base interactions energy: -396.463 where: short stacking energy: -150.281 Base-Backbone interact. energy: 4.364 local terms energy: -148.860706 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -40.042 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: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -518.222695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.222695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.006250 (E_RNA) where: Base-Base interactions energy: -378.822 where: short stacking energy: -145.651 Base-Backbone interact. energy: 1.113 local terms energy: -142.297509 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -508.376331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.376331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.668462 (E_RNA) where: Base-Base interactions energy: -373.870 where: short stacking energy: -137.229 Base-Backbone interact. energy: 0.346 local terms energy: -135.144309 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -38.014 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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -417.271713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.271713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.532129 (E_RNA) where: Base-Base interactions energy: -312.494 where: short stacking energy: -123.394 Base-Backbone interact. energy: 7.093 local terms energy: -130.131469 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 18.260 (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: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -405.328097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.328097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.574905 (E_RNA) where: Base-Base interactions energy: -306.288 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.285 local terms energy: -110.001823 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 11.247 (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: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -450.715608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.715608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.318946 (E_RNA) where: Base-Base interactions energy: -336.383 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.133 local terms energy: -115.803656 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -612.586008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.586008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.655119 (E_RNA) where: Base-Base interactions energy: -444.524 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.051 local terms energy: -168.080639 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -52.176 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: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -558.395656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.395656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.144436 (E_RNA) where: Base-Base interactions energy: -404.237 where: short stacking energy: -148.527 Base-Backbone interact. energy: 1.191 local terms energy: -156.098281 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -603.751410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.751410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.045900 (E_RNA) where: Base-Base interactions energy: -442.931 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.123 local terms energy: -160.992245 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -535.573616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.573616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.202036 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -151.800 Base-Backbone interact. energy: 0.809 local terms energy: -138.127277 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -531.119599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.119599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.584036 (E_RNA) where: Base-Base interactions energy: -392.337 where: short stacking energy: -148.301 Base-Backbone interact. energy: -0.488 local terms energy: -140.759302 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -515.471326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.471326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.157958 (E_RNA) where: Base-Base interactions energy: -383.801 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.780 local terms energy: -135.576753 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -515.941517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.941517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.060892 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -140.739 Base-Backbone interact. energy: -1.770 local terms energy: -132.780231 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -445.458564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.458564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.271103 (E_RNA) where: Base-Base interactions energy: -340.412 where: short stacking energy: -125.025 Base-Backbone interact. energy: 1.915 local terms energy: -121.774099 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 14.813 (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: 65 Temperature: 1.300000 Total energy: -414.047003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.047003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.633332 (E_RNA) where: Base-Base interactions energy: -297.825 where: short stacking energy: -114.966 Base-Backbone interact. energy: -0.177 local terms energy: -126.631543 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -442.203142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.203142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.311092 (E_RNA) where: Base-Base interactions energy: -326.924 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.769 local terms energy: -123.618129 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 9.108 (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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -612.769046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.769046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.087941 (E_RNA) where: Base-Base interactions energy: -441.125 where: short stacking energy: -173.645 Base-Backbone interact. energy: 0.105 local terms energy: -172.067841 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -50.318 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -546.053603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.053603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.429912 (E_RNA) where: Base-Base interactions energy: -403.543 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.296 local terms energy: -143.591014 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -592.278143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.278143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.691936 (E_RNA) where: Base-Base interactions energy: -436.825 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.041 local terms energy: -156.139808 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -540.272829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.272829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.349696 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.522 local terms energy: -139.986402 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -40.903 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -519.678112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.678112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.599847 (E_RNA) where: Base-Base interactions energy: -368.439 where: short stacking energy: -128.390 Base-Backbone interact. energy: 0.846 local terms energy: -153.006881 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -523.648801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.648801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.698694 (E_RNA) where: Base-Base interactions energy: -393.556 where: short stacking energy: -142.498 Base-Backbone interact. energy: 3.105 local terms energy: -134.247879 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -509.838337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.838337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.955022 (E_RNA) where: Base-Base interactions energy: -372.725 where: short stacking energy: -136.871 Base-Backbone interact. energy: 0.340 local terms energy: -138.569767 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -431.435110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.435110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.385101 (E_RNA) where: Base-Base interactions energy: -323.082 where: short stacking energy: -121.974 Base-Backbone interact. energy: -0.153 local terms energy: -124.150773 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 15.950 (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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -450.655206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.655206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.770328 (E_RNA) where: Base-Base interactions energy: -341.395 where: short stacking energy: -136.837 Base-Backbone interact. energy: -0.573 local terms energy: -115.803129 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -406.698654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.698654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.070797 (E_RNA) where: Base-Base interactions energy: -295.225 where: short stacking energy: -117.432 Base-Backbone interact. energy: -0.542 local terms energy: -130.303352 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 19.372 (S_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: 67 Temperature: 0.900000 Total energy: -603.905585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.905585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148369 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.042 local terms energy: -164.823798 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -605.842568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.842568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895438 (E_RNA) where: Base-Base interactions energy: -441.851 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.003 local terms energy: -164.041649 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -50.373 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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -553.444098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.444098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.477158 (E_RNA) where: Base-Base interactions energy: -402.726 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.193 local terms energy: -152.557973 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -545.088495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.088495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.363644 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -145.262 Base-Backbone interact. energy: -0.442 local terms energy: -143.944640 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -40.858 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: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -529.817815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.817815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.613225 (E_RNA) where: Base-Base interactions energy: -390.628 where: short stacking energy: -142.609 Base-Backbone interact. energy: 0.612 local terms energy: -140.596945 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -516.944248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.944248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.328169 (E_RNA) where: Base-Base interactions energy: -374.730 where: short stacking energy: -140.035 Base-Backbone interact. energy: 1.960 local terms energy: -148.607109 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -507.665563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.665563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.764958 (E_RNA) where: Base-Base interactions energy: -375.697 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.884 local terms energy: -133.184063 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -464.615186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.615186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.034101 (E_RNA) where: Base-Base interactions energy: -356.218 where: short stacking energy: -144.276 Base-Backbone interact. energy: -1.137 local terms energy: -116.678935 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 9.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -432.841188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.841188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.744019 (E_RNA) where: Base-Base interactions energy: -335.398 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.469 local terms energy: -111.876777 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 14.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -395.126288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.126288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.279206 (E_RNA) where: Base-Base interactions energy: -296.084 where: short stacking energy: -105.433 Base-Backbone interact. energy: -0.281 local terms energy: -109.635872 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -606.281208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.281208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.444070 (E_RNA) where: Base-Base interactions energy: -446.975 where: short stacking energy: -175.012 Base-Backbone interact. energy: -0.164 local terms energy: -159.304206 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -612.376462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.376462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.847502 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -175.129 Base-Backbone interact. energy: -0.158 local terms energy: -169.065365 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -553.501884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.501884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.653641 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.741 local terms energy: -149.380086 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -42.255 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: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -539.143896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.143896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.412954 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -144.901 Base-Backbone interact. energy: -2.423 local terms energy: -135.374765 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -525.235469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.235469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.483700 (E_RNA) where: Base-Base interactions energy: -389.580 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.519 local terms energy: -137.352734 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -516.657500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.657500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.033263 (E_RNA) where: Base-Base interactions energy: -381.092 where: short stacking energy: -133.095 Base-Backbone interact. energy: -0.199 local terms energy: -135.742221 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -491.766871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.766871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.962144 (E_RNA) where: Base-Base interactions energy: -360.918 where: short stacking energy: -133.567 Base-Backbone interact. energy: 1.688 local terms energy: -134.732823 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -460.358841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.358841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.568864 (E_RNA) where: Base-Base interactions energy: -341.585 where: short stacking energy: -122.284 Base-Backbone interact. energy: -0.281 local terms energy: -128.702607 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 10.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -421.505194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.505194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.514673 (E_RNA) where: Base-Base interactions energy: -319.330 where: short stacking energy: -123.326 Base-Backbone interact. energy: -0.318 local terms energy: -116.866669 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 15.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -405.299078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.299078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.995112 (E_RNA) where: Base-Base interactions energy: -299.598 where: short stacking energy: -110.622 Base-Backbone interact. energy: -0.266 local terms energy: -114.131688 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -610.394761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.394761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.488096 (E_RNA) where: Base-Base interactions energy: -435.739 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.005 local terms energy: -174.744654 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -50.985 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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -606.385173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.554020 (E_RNA) where: Base-Base interactions energy: -444.962 where: short stacking energy: -174.279 Base-Backbone interact. energy: -0.001 local terms energy: -161.590694 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -51.718 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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -549.911128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.911128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.508358 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.693 local terms energy: -140.893339 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -42.716 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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -527.639217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.639217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.164431 (E_RNA) where: Base-Base interactions energy: -392.237 where: short stacking energy: -143.083 Base-Backbone interact. energy: -0.638 local terms energy: -135.289850 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -529.365176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.365176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.359872 (E_RNA) where: Base-Base interactions energy: -386.409 where: short stacking energy: -141.319 Base-Backbone interact. energy: 0.184 local terms energy: -145.134152 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -518.883945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.883945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.270379 (E_RNA) where: Base-Base interactions energy: -383.354 where: short stacking energy: -138.109 Base-Backbone interact. energy: 2.007 local terms energy: -137.923770 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -37.836 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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -528.625870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.625870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.784478 (E_RNA) where: Base-Base interactions energy: -390.547 where: short stacking energy: -141.776 Base-Backbone interact. energy: 2.062 local terms energy: -140.299938 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -473.820345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.820345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.273116 (E_RNA) where: Base-Base interactions energy: -353.602 where: short stacking energy: -129.424 Base-Backbone interact. energy: -0.231 local terms energy: -127.440527 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 7.453 (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: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -423.700564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.700564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.615452 (E_RNA) where: Base-Base interactions energy: -321.770 where: short stacking energy: -113.386 Base-Backbone interact. energy: 5.645 local terms energy: -122.489903 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 14.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -403.851760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.851760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.076336 (E_RNA) where: Base-Base interactions energy: -300.159 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.732 local terms energy: -114.185643 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 11.225 (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: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -614.269690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.269690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.469276 (E_RNA) where: Base-Base interactions energy: -445.721 where: short stacking energy: -177.004 Base-Backbone interact. energy: -0.001 local terms energy: -168.746946 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -603.030819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.030819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.153270 (E_RNA) where: Base-Base interactions energy: -441.579 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.003 local terms energy: -161.571163 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.652 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -533.691291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.691291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.110346 (E_RNA) where: Base-Base interactions energy: -398.610 where: short stacking energy: -146.302 Base-Backbone interact. energy: -0.409 local terms energy: -135.365815 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -549.200363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.200363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.755705 (E_RNA) where: Base-Base interactions energy: -406.260 where: short stacking energy: -153.937 Base-Backbone interact. energy: 1.052 local terms energy: -144.547205 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -540.157818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.157818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.749809 (E_RNA) where: Base-Base interactions energy: -399.807 where: short stacking energy: -153.473 Base-Backbone interact. energy: 1.570 local terms energy: -142.512483 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -512.835049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.835049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.439368 (E_RNA) where: Base-Base interactions energy: -380.080 where: short stacking energy: -138.471 Base-Backbone interact. energy: 0.356 local terms energy: -133.715556 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -524.252926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.252926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.045606 (E_RNA) where: Base-Base interactions energy: -405.095 where: short stacking energy: -156.897 Base-Backbone interact. energy: 1.447 local terms energy: -121.397739 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -471.265174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.265174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.432182 (E_RNA) where: Base-Base interactions energy: -341.160 where: short stacking energy: -133.724 Base-Backbone interact. energy: -0.651 local terms energy: -140.620896 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 11.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -436.907717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.907717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.429303 (E_RNA) where: Base-Base interactions energy: -313.277 where: short stacking energy: -117.473 Base-Backbone interact. energy: -0.140 local terms energy: -137.011549 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 13.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -402.396415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.396415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.335163 (E_RNA) where: Base-Base interactions energy: -290.951 where: short stacking energy: -109.622 Base-Backbone interact. energy: -1.401 local terms energy: -115.983266 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -603.283394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.283394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.397077 (E_RNA) where: Base-Base interactions energy: -445.466 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.002 local terms energy: -157.929439 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -612.679867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.679867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.130105 (E_RNA) where: Base-Base interactions energy: -451.127 where: short stacking energy: -176.644 Base-Backbone interact. energy: -0.000 local terms energy: -162.002339 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.790 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: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -534.475249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.475249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.598389 (E_RNA) where: Base-Base interactions energy: -394.193 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.282 local terms energy: -141.250588 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -544.880394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.880394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.224312 (E_RNA) where: Base-Base interactions energy: -398.023 where: short stacking energy: -153.947 Base-Backbone interact. energy: 4.023 local terms energy: -152.223790 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -530.214754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.214754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.703549 (E_RNA) where: Base-Base interactions energy: -397.571 where: short stacking energy: -152.861 Base-Backbone interact. energy: 1.217 local terms energy: -134.349115 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -535.737771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.737771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.954546 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -146.491 Base-Backbone interact. energy: 2.581 local terms energy: -145.235005 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -506.538170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.538170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.206136 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -142.332 Base-Backbone interact. energy: -0.102 local terms energy: -129.541094 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -469.931876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.931876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.845920 (E_RNA) where: Base-Base interactions energy: -340.106 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.349 local terms energy: -138.390938 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -451.434862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.434862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.827837 (E_RNA) where: Base-Base interactions energy: -346.657 where: short stacking energy: -126.023 Base-Backbone interact. energy: -0.472 local terms energy: -115.699288 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 11.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -431.552602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.552602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.208441 (E_RNA) where: Base-Base interactions energy: -314.073 where: short stacking energy: -121.654 Base-Backbone interact. energy: -0.139 local terms energy: -124.996690 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 7.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -607.296870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.296870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.439656 (E_RNA) where: Base-Base interactions energy: -438.143 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.008 local terms energy: -169.287890 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -50.969 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: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -598.057269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.057269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183660 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.003 local terms energy: -161.723582 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.531 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: 72 Temperature: 1.000000 Total energy: -563.657457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.657457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.794223 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -156.100 Base-Backbone interact. energy: 0.416 local terms energy: -148.318579 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -531.203397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.203397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.084417 (E_RNA) where: Base-Base interactions energy: -387.719 where: short stacking energy: -148.329 Base-Backbone interact. energy: 1.332 local terms energy: -147.697721 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -529.998641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.998641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.492732 (E_RNA) where: Base-Base interactions energy: -388.842 where: short stacking energy: -145.620 Base-Backbone interact. energy: -0.166 local terms energy: -141.484140 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -522.635990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.635990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.795115 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -149.791 Base-Backbone interact. energy: 5.965 local terms energy: -141.576847 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -505.925335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.925335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.961526 (E_RNA) where: Base-Base interactions energy: -367.531 where: short stacking energy: -141.271 Base-Backbone interact. energy: -0.547 local terms energy: -139.883166 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 2.036 (S_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: 72 Temperature: 1.250000 Total energy: -456.284159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.284159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.119141 (E_RNA) where: Base-Base interactions energy: -346.091 where: short stacking energy: -121.489 Base-Backbone interact. energy: 0.118 local terms energy: -113.146505 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -437.567719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.567719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.184486 (E_RNA) where: Base-Base interactions energy: -329.973 where: short stacking energy: -128.895 Base-Backbone interact. energy: 0.111 local terms energy: -120.322104 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 12.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -408.723787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.723787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.374517 (E_RNA) where: Base-Base interactions energy: -289.675 where: short stacking energy: -112.126 Base-Backbone interact. energy: 1.108 local terms energy: -125.807367 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -614.272070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.272070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.505980 (E_RNA) where: Base-Base interactions energy: -453.086 where: short stacking energy: -176.176 Base-Backbone interact. energy: -0.042 local terms energy: -161.378544 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.599 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: 73 Temperature: 0.950000 Total energy: -594.934000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.934000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.051711 (E_RNA) where: Base-Base interactions energy: -432.651 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.072 local terms energy: -162.329459 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -558.710969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.710969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259617 (E_RNA) where: Base-Base interactions energy: -412.480 where: short stacking energy: -152.654 Base-Backbone interact. energy: 0.533 local terms energy: -147.312074 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -39.759 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -553.100379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.100379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.564802 (E_RNA) where: Base-Base interactions energy: -415.218 where: short stacking energy: -155.392 Base-Backbone interact. energy: 0.096 local terms energy: -138.442976 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -526.961382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.961382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.292914 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.909 local terms energy: -140.152854 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -512.653870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.653870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.778872 (E_RNA) where: Base-Base interactions energy: -397.529 where: short stacking energy: -144.118 Base-Backbone interact. energy: 0.954 local terms energy: -116.203799 where: bonds (distance) C4'-P energy: -9.853 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -37.447 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -524.028997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.028997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.927902 (E_RNA) where: Base-Base interactions energy: -382.356 where: short stacking energy: -146.045 Base-Backbone interact. energy: -0.246 local terms energy: -142.325129 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -40.508 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: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -450.292042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.292042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.325502 (E_RNA) where: Base-Base interactions energy: -333.531 where: short stacking energy: -128.440 Base-Backbone interact. energy: 0.630 local terms energy: -130.424616 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 13.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -447.461742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.461742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.386103 (E_RNA) where: Base-Base interactions energy: -329.754 where: short stacking energy: -123.100 Base-Backbone interact. energy: -0.325 local terms energy: -121.307572 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -414.706760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.706760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.695317 (E_RNA) where: Base-Base interactions energy: -302.611 where: short stacking energy: -113.900 Base-Backbone interact. energy: 3.290 local terms energy: -122.374147 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -606.875205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.875205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.166990 (E_RNA) where: Base-Base interactions energy: -438.253 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.122 local terms energy: -168.792460 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -49.693 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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -603.793430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.793430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902671 (E_RNA) where: Base-Base interactions energy: -447.772 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.001 local terms energy: -156.590111 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -559.998318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.410371 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -152.816 Base-Backbone interact. energy: 1.981 local terms energy: -146.056912 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -43.815 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: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -546.803417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.803417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.481898 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -151.947 Base-Backbone interact. energy: 1.933 local terms energy: -146.208168 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -533.481619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.481619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.965727 (E_RNA) where: Base-Base interactions energy: -401.576 where: short stacking energy: -147.636 Base-Backbone interact. energy: 0.423 local terms energy: -132.812508 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -508.981126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.981126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.987934 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -137.341 Base-Backbone interact. energy: 0.146 local terms energy: -149.147256 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -526.742743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.742743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.268610 (E_RNA) where: Base-Base interactions energy: -398.261 where: short stacking energy: -139.220 Base-Backbone interact. energy: -0.741 local terms energy: -128.266073 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -436.152505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.152505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.535610 (E_RNA) where: Base-Base interactions energy: -326.543 where: short stacking energy: -130.285 Base-Backbone interact. energy: 0.134 local terms energy: -124.127296 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 14.383 (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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -455.465164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.465164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.101684 (E_RNA) where: Base-Base interactions energy: -348.811 where: short stacking energy: -127.772 Base-Backbone interact. energy: 4.245 local terms energy: -113.535157 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -415.470054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.470054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.157685 (E_RNA) where: Base-Base interactions energy: -341.112 where: short stacking energy: -125.199 Base-Backbone interact. energy: -0.071 local terms energy: -76.974082 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -8.993 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -607.290619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.290619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.468294 (E_RNA) where: Base-Base interactions energy: -439.374 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.001 local terms energy: -168.093144 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.331 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: 75 Temperature: 0.950000 Total energy: -607.571017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.571017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.167080 (E_RNA) where: Base-Base interactions energy: -442.097 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.001 local terms energy: -166.068463 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -558.403840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.403840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.776622 (E_RNA) where: Base-Base interactions energy: -409.310 where: short stacking energy: -149.459 Base-Backbone interact. energy: 0.607 local terms energy: -150.073695 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -551.235241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.235241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.614505 (E_RNA) where: Base-Base interactions energy: -406.653 where: short stacking energy: -153.373 Base-Backbone interact. energy: 0.571 local terms energy: -145.532610 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -532.628168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.628168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.748953 (E_RNA) where: Base-Base interactions energy: -399.817 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.355 local terms energy: -132.576308 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -39.558 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: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -503.053176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.053176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.403768 (E_RNA) where: Base-Base interactions energy: -366.142 where: short stacking energy: -134.616 Base-Backbone interact. energy: -1.443 local terms energy: -136.863077 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -517.206325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.206325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.686836 (E_RNA) where: Base-Base interactions energy: -378.790 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.595 local terms energy: -141.301612 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -455.346290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.346290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.639831 (E_RNA) where: Base-Base interactions energy: -333.013 where: short stacking energy: -123.319 Base-Backbone interact. energy: -0.782 local terms energy: -124.845165 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 3.294 (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: 75 Temperature: 1.300000 Total energy: -457.233242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.233242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.753564 (E_RNA) where: Base-Base interactions energy: -340.540 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.259 local terms energy: -131.953686 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -36.798 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -405.731154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.731154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.595788 (E_RNA) where: Base-Base interactions energy: -292.796 where: short stacking energy: -112.974 Base-Backbone interact. energy: -0.871 local terms energy: -117.928883 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -607.682527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.682527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886168 (E_RNA) where: Base-Base interactions energy: -442.142 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.001 local terms energy: -165.742868 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -601.820143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.820143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.943463 (E_RNA) where: Base-Base interactions energy: -442.454 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.167 local terms energy: -159.321723 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -566.733168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.733168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.383799 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -161.569 Base-Backbone interact. energy: 0.760 local terms energy: -146.519070 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -39.995 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: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -547.858956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.858956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.998753 (E_RNA) where: Base-Base interactions energy: -400.458 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.799 local terms energy: -147.741826 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -41.457 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: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -528.000062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.000062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.105770 (E_RNA) where: Base-Base interactions energy: -394.245 where: short stacking energy: -150.133 Base-Backbone interact. energy: -1.140 local terms energy: -133.720993 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -527.330087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.330087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.087194 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.845 local terms energy: -138.515502 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -512.440798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.440798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.988078 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -146.968 Base-Backbone interact. energy: 0.877 local terms energy: -121.268800 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -459.051147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.051147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.927568 (E_RNA) where: Base-Base interactions energy: -345.526 where: short stacking energy: -121.257 Base-Backbone interact. energy: 1.047 local terms energy: -115.448816 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -407.713458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.713458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.197433 (E_RNA) where: Base-Base interactions energy: -305.473 where: short stacking energy: -110.510 Base-Backbone interact. energy: 1.856 local terms energy: -112.580016 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 8.484 (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: 76 Temperature: 1.350000 Total energy: -412.358189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.358189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.858668 (E_RNA) where: Base-Base interactions energy: -310.061 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.535 local terms energy: -116.262993 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 14.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -614.250128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.250128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.675571 (E_RNA) where: Base-Base interactions energy: -445.018 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.001 local terms energy: -169.656730 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -603.640668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.640668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.970830 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -174.807 Base-Backbone interact. energy: -0.015 local terms energy: -163.751622 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.031 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -561.688851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.688851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.925313 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -160.063 Base-Backbone interact. energy: 0.003 local terms energy: -144.158280 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -40.293 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -532.230963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.230963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.658134 (E_RNA) where: Base-Base interactions energy: -393.742 where: short stacking energy: -143.700 Base-Backbone interact. energy: -1.399 local terms energy: -137.516636 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -537.184069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.184069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.767245 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.281 local terms energy: -134.514762 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -542.477874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.477874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.847189 (E_RNA) where: Base-Base interactions energy: -384.825 where: short stacking energy: -142.176 Base-Backbone interact. energy: 0.852 local terms energy: -158.873980 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -507.195842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.195842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.966423 (E_RNA) where: Base-Base interactions energy: -372.956 where: short stacking energy: -140.942 Base-Backbone interact. energy: 1.142 local terms energy: -138.990123 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -414.630519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.630519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.827733 (E_RNA) where: Base-Base interactions energy: -299.440 where: short stacking energy: -113.559 Base-Backbone interact. energy: 5.312 local terms energy: -130.699167 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -462.550571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.550571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.708540 (E_RNA) where: Base-Base interactions energy: -345.685 where: short stacking energy: -125.477 Base-Backbone interact. energy: -0.194 local terms energy: -120.829755 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -430.028834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.028834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.319670 (E_RNA) where: Base-Base interactions energy: -317.926 where: short stacking energy: -123.824 Base-Backbone interact. energy: 1.146 local terms energy: -129.539414 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 16.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -616.861939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.861939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.126897 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.001 local terms energy: -172.762421 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -600.243657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.243657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483209 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.001 local terms energy: -162.780739 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -51.346 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: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -562.188107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.188107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.548973 (E_RNA) where: Base-Base interactions energy: -414.256 where: short stacking energy: -151.661 Base-Backbone interact. energy: 0.618 local terms energy: -148.911057 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -555.702222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.702222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.062241 (E_RNA) where: Base-Base interactions energy: -412.090 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.684 local terms energy: -143.287803 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -543.240793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.240793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.055811 (E_RNA) where: Base-Base interactions energy: -401.339 where: short stacking energy: -145.824 Base-Backbone interact. energy: 0.169 local terms energy: -142.886191 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -39.656 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: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -510.179032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.179032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.580924 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -144.221 Base-Backbone interact. energy: 1.567 local terms energy: -140.523543 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 3.402 (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: 78 Temperature: 1.200000 Total energy: -509.176727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.176727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.931224 (E_RNA) where: Base-Base interactions energy: -380.567 where: short stacking energy: -136.144 Base-Backbone interact. energy: 0.384 local terms energy: -129.828843 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -393.849180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.849180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.733839 (E_RNA) where: Base-Base interactions energy: -280.866 where: short stacking energy: -96.482 Base-Backbone interact. energy: 0.740 local terms energy: -118.607543 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -431.399508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.399508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.822316 (E_RNA) where: Base-Base interactions energy: -321.900 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.109 local terms energy: -123.813162 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 14.423 (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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -462.597470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.597470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.989261 (E_RNA) where: Base-Base interactions energy: -339.710 where: short stacking energy: -123.647 Base-Backbone interact. energy: 0.686 local terms energy: -126.965615 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 3.392 (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: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -616.192657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.192657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.583356 (E_RNA) where: Base-Base interactions energy: -442.874 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.005 local terms energy: -173.704474 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -51.363 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: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -602.765793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.765793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815585 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.244 local terms energy: -162.893966 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -48.867 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: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -560.676970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.676970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093436 (E_RNA) where: Base-Base interactions energy: -406.505 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.234 local terms energy: -154.354394 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -41.599 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -549.276047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.276047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.725062 (E_RNA) where: Base-Base interactions energy: -408.118 where: short stacking energy: -150.470 Base-Backbone interact. energy: -1.368 local terms energy: -140.238325 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -41.581 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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -541.929169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.929169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.151926 (E_RNA) where: Base-Base interactions energy: -404.844 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.591 local terms energy: -136.717650 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -518.890728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.890728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.634543 (E_RNA) where: Base-Base interactions energy: -383.009 where: short stacking energy: -142.705 Base-Backbone interact. energy: 5.446 local terms energy: -142.071439 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -508.948918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.948918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.000165 (E_RNA) where: Base-Base interactions energy: -370.328 where: short stacking energy: -147.589 Base-Backbone interact. energy: -2.744 local terms energy: -136.928000 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -461.046207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.046207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.197062 (E_RNA) where: Base-Base interactions energy: -343.162 where: short stacking energy: -129.596 Base-Backbone interact. energy: -0.085 local terms energy: -133.950421 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 16.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -411.703210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.703210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.138943 (E_RNA) where: Base-Base interactions energy: -295.214 where: short stacking energy: -109.569 Base-Backbone interact. energy: 0.342 local terms energy: -122.266181 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 5.436 (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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -463.408578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.408578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.380298 (E_RNA) where: Base-Base interactions energy: -350.064 where: short stacking energy: -136.948 Base-Backbone interact. energy: -0.699 local terms energy: -115.617132 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -34.411 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: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -608.208487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.208487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.463330 (E_RNA) where: Base-Base interactions energy: -441.813 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.001 local terms energy: -166.648884 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -602.460480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.460480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.543754 (E_RNA) where: Base-Base interactions energy: -440.998 where: short stacking energy: -171.697 Base-Backbone interact. energy: 0.068 local terms energy: -161.613304 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.190 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -551.437922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.437922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.821404 (E_RNA) where: Base-Base interactions energy: -408.503 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.822 local terms energy: -142.496824 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -548.695420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.695420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.938201 (E_RNA) where: Base-Base interactions energy: -403.521 where: short stacking energy: -149.319 Base-Backbone interact. energy: 3.005 local terms energy: -148.421312 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -41.880 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -536.710580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.710580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.078993 (E_RNA) where: Base-Base interactions energy: -403.258 where: short stacking energy: -146.850 Base-Backbone interact. energy: 2.669 local terms energy: -136.490037 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -41.019 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: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -527.406201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.406201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.598554 (E_RNA) where: Base-Base interactions energy: -399.766 where: short stacking energy: -146.312 Base-Backbone interact. energy: 0.623 local terms energy: -128.454963 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -42.636 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -474.655417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.655417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.222806 (E_RNA) where: Base-Base interactions energy: -353.715 where: short stacking energy: -133.411 Base-Backbone interact. energy: 2.651 local terms energy: -138.158413 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 14.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -515.932861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.932861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.556834 (E_RNA) where: Base-Base interactions energy: -382.959 where: short stacking energy: -150.390 Base-Backbone interact. energy: 5.534 local terms energy: -139.131659 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -464.610438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.610438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.927848 (E_RNA) where: Base-Base interactions energy: -354.683 where: short stacking energy: -127.170 Base-Backbone interact. energy: 2.118 local terms energy: -114.363312 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -412.261185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.261185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.141971 (E_RNA) where: Base-Base interactions energy: -302.249 where: short stacking energy: -121.481 Base-Backbone interact. energy: 0.912 local terms energy: -122.804296 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 11.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -600.610601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.610601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.817850 (E_RNA) where: Base-Base interactions energy: -440.773 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.018 local terms energy: -160.027380 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -49.238 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: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -599.596666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.596666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.921522 (E_RNA) where: Base-Base interactions energy: -440.519 where: short stacking energy: -174.455 Base-Backbone interact. energy: -0.001 local terms energy: -159.401335 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -561.553222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.553222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.290909 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.450 local terms energy: -154.720990 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -537.743404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.743404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.225273 (E_RNA) where: Base-Base interactions energy: -395.951 where: short stacking energy: -144.806 Base-Backbone interact. energy: -0.600 local terms energy: -141.674163 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -523.566795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.566795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.571351 (E_RNA) where: Base-Base interactions energy: -384.852 where: short stacking energy: -146.385 Base-Backbone interact. energy: 0.373 local terms energy: -145.092303 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 6.005 (S_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: 81 Temperature: 1.150000 Total energy: -518.017405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.017405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.891901 (E_RNA) where: Base-Base interactions energy: -379.437 where: short stacking energy: -135.073 Base-Backbone interact. energy: 0.059 local terms energy: -139.620272 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -472.848965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.848965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010577 (E_RNA) where: Base-Base interactions energy: -352.483 where: short stacking energy: -131.694 Base-Backbone interact. energy: -0.557 local terms energy: -130.970819 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 11.162 (S_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: 81 Temperature: 1.250000 Total energy: -474.434880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.434880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.831784 (E_RNA) where: Base-Base interactions energy: -360.945 where: short stacking energy: -135.543 Base-Backbone interact. energy: 0.320 local terms energy: -115.206728 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -501.906915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.906915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.785789 (E_RNA) where: Base-Base interactions energy: -374.346 where: short stacking energy: -144.617 Base-Backbone interact. energy: 5.804 local terms energy: -134.243900 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -417.136925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.136925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.820294 (E_RNA) where: Base-Base interactions energy: -307.564 where: short stacking energy: -121.040 Base-Backbone interact. energy: 5.073 local terms energy: -127.328820 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 12.683 (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: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -611.111186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.111186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.328219 (E_RNA) where: Base-Base interactions energy: -442.613 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.000 local terms energy: -168.715023 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -49.788 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: 82 Temperature: 0.950000 Total energy: -600.439863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.439863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.594698 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.023 local terms energy: -156.314315 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -52.027 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -555.795874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.795874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.505015 (E_RNA) where: Base-Base interactions energy: -409.574 where: short stacking energy: -155.492 Base-Backbone interact. energy: 0.091 local terms energy: -147.021758 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -555.610464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.610464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.817468 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -151.702 Base-Backbone interact. energy: 1.735 local terms energy: -150.993601 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -42.140 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -543.962762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.962762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.952258 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -150.916 Base-Backbone interact. energy: 0.129 local terms energy: -140.774144 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -41.201 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: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -527.153444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.153444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.762685 (E_RNA) where: Base-Base interactions energy: -380.344 where: short stacking energy: -139.534 Base-Backbone interact. energy: 0.252 local terms energy: -147.670415 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -499.592566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.592566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.204189 (E_RNA) where: Base-Base interactions energy: -368.507 where: short stacking energy: -129.172 Base-Backbone interact. energy: 2.434 local terms energy: -134.131454 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -32.595 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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -469.332318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.332318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.584110 (E_RNA) where: Base-Base interactions energy: -351.054 where: short stacking energy: -130.220 Base-Backbone interact. energy: -0.012 local terms energy: -129.517153 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 11.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -509.379976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.718663 (E_RNA) where: Base-Base interactions energy: -376.964 where: short stacking energy: -138.902 Base-Backbone interact. energy: 1.506 local terms energy: -135.261159 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -399.188897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.188897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.996761 (E_RNA) where: Base-Base interactions energy: -303.283 where: short stacking energy: -114.165 Base-Backbone interact. energy: 0.066 local terms energy: -102.779276 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 6.808 (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: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -615.240486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.240486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.607651 (E_RNA) where: Base-Base interactions energy: -449.669 where: short stacking energy: -177.937 Base-Backbone interact. energy: -0.003 local terms energy: -168.517717 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -604.370394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.370394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.592545 (E_RNA) where: Base-Base interactions energy: -443.794 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.006 local terms energy: -160.791837 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.067 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: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -549.434294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.434294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.764020 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -148.650 Base-Backbone interact. energy: 0.806 local terms energy: -145.679954 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -547.699653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.086866 (E_RNA) where: Base-Base interactions energy: -409.376 where: short stacking energy: -148.380 Base-Backbone interact. energy: 0.458 local terms energy: -139.169045 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -552.248726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.248726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.871111 (E_RNA) where: Base-Base interactions energy: -409.273 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.265 local terms energy: -143.332600 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -505.996456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.996456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.515345 (E_RNA) where: Base-Base interactions energy: -366.013 where: short stacking energy: -127.377 Base-Backbone interact. energy: -1.025 local terms energy: -139.477515 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -33.107 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: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -514.292928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.292928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.045266 (E_RNA) where: Base-Base interactions energy: -383.545 where: short stacking energy: -140.344 Base-Backbone interact. energy: 0.525 local terms energy: -136.024965 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -519.720464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.720464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.920982 (E_RNA) where: Base-Base interactions energy: -374.179 where: short stacking energy: -140.427 Base-Backbone interact. energy: 0.057 local terms energy: -146.798771 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -456.006444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.006444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.214142 (E_RNA) where: Base-Base interactions energy: -345.474 where: short stacking energy: -127.726 Base-Backbone interact. energy: -0.114 local terms energy: -126.625856 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 16.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -370.248378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.248378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.614403 (E_RNA) where: Base-Base interactions energy: -278.688 where: short stacking energy: -100.692 Base-Backbone interact. energy: 2.494 local terms energy: -105.420607 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 11.366 (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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -610.613928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.613928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.816441 (E_RNA) where: Base-Base interactions energy: -442.697 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.001 local terms energy: -168.122667 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -610.151783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.151783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.488216 (E_RNA) where: Base-Base interactions energy: -449.247 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.002 local terms energy: -161.239998 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -50.279 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -554.413549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.413549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.910887 (E_RNA) where: Base-Base interactions energy: -413.587 where: short stacking energy: -155.533 Base-Backbone interact. energy: 3.259 local terms energy: -144.583064 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -41.942 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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -543.588237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.588237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.186837 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -146.345 Base-Backbone interact. energy: -0.624 local terms energy: -144.805520 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -40.331 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -533.804307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.804307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.206606 (E_RNA) where: Base-Base interactions energy: -393.750 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.154 local terms energy: -140.301728 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -512.528261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.528261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.543917 (E_RNA) where: Base-Base interactions energy: -372.639 where: short stacking energy: -138.826 Base-Backbone interact. energy: 2.690 local terms energy: -144.594376 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -524.781485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.781485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.431357 (E_RNA) where: Base-Base interactions energy: -391.490 where: short stacking energy: -149.008 Base-Backbone interact. energy: 0.498 local terms energy: -134.439255 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -499.160522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.160522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.931335 (E_RNA) where: Base-Base interactions energy: -390.702 where: short stacking energy: -144.417 Base-Backbone interact. energy: 5.534 local terms energy: -114.762878 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -35.020 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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -448.649971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.649971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.232653 (E_RNA) where: Base-Base interactions energy: -335.080 where: short stacking energy: -129.691 Base-Backbone interact. energy: -0.940 local terms energy: -128.212703 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 15.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -356.268742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.268742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.702900 (E_RNA) where: Base-Base interactions energy: -255.183 where: short stacking energy: -108.971 Base-Backbone interact. energy: 1.307 local terms energy: -114.827580 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 12.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -618.866383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.866383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.081126 (E_RNA) where: Base-Base interactions energy: -447.018 where: short stacking energy: -178.203 Base-Backbone interact. energy: -0.240 local terms energy: -171.822999 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -52.287 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -604.603967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.603967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.979162 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.001 local terms energy: -165.367505 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -551.048273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.048273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.321490 (E_RNA) where: Base-Base interactions energy: -407.319 where: short stacking energy: -146.926 Base-Backbone interact. energy: 1.479 local terms energy: -145.481364 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -40.118 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -544.425078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.425078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.856381 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -156.732 Base-Backbone interact. energy: 4.175 local terms energy: -144.842844 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -529.372304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.372304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.637764 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -137.194 Base-Backbone interact. energy: -1.825 local terms energy: -139.269893 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -540.691050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.691050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.379931 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -151.996 Base-Backbone interact. energy: 0.057 local terms energy: -138.460759 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -514.718230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.718230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.244627 (E_RNA) where: Base-Base interactions energy: -376.705 where: short stacking energy: -146.307 Base-Backbone interact. energy: 0.657 local terms energy: -142.196946 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -522.263282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.263282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.222537 (E_RNA) where: Base-Base interactions energy: -380.034 where: short stacking energy: -149.165 Base-Backbone interact. energy: 1.343 local terms energy: -144.531181 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -434.424660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.424660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.761161 (E_RNA) where: Base-Base interactions energy: -333.669 where: short stacking energy: -127.447 Base-Backbone interact. energy: -1.030 local terms energy: -118.062833 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 18.337 (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: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -354.336434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.336434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.382221 (E_RNA) where: Base-Base interactions energy: -268.390 where: short stacking energy: -102.353 Base-Backbone interact. energy: -0.197 local terms energy: -97.795193 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 12.046 (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: 86 Temperature: 0.900000 Total energy: -608.663913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.667953 (E_RNA) where: Base-Base interactions energy: -447.246 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.001 local terms energy: -161.420752 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -47.436 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: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -606.767705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.767705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841284 (E_RNA) where: Base-Base interactions energy: -444.787 where: short stacking energy: -173.432 Base-Backbone interact. energy: -0.001 local terms energy: -162.052404 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.428 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -540.461436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.461436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.588642 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -148.869 Base-Backbone interact. energy: 1.485 local terms energy: -149.009868 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -551.252106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.252106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.602122 (E_RNA) where: Base-Base interactions energy: -402.259 where: short stacking energy: -151.932 Base-Backbone interact. energy: 1.638 local terms energy: -150.981104 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -45.283 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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -534.230123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.230123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.728756 (E_RNA) where: Base-Base interactions energy: -388.667 where: short stacking energy: -136.623 Base-Backbone interact. energy: -2.240 local terms energy: -143.821429 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -531.861146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.861146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.097799 (E_RNA) where: Base-Base interactions energy: -394.724 where: short stacking energy: -148.490 Base-Backbone interact. energy: 0.083 local terms energy: -137.456719 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -40.947 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: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -531.813810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.813810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.914047 (E_RNA) where: Base-Base interactions energy: -400.809 where: short stacking energy: -146.103 Base-Backbone interact. energy: 1.826 local terms energy: -132.930960 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -41.829 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: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -494.196935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.196935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.096039 (E_RNA) where: Base-Base interactions energy: -371.230 where: short stacking energy: -135.508 Base-Backbone interact. energy: -1.286 local terms energy: -124.579859 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -448.975234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.975234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.979646 (E_RNA) where: Base-Base interactions energy: -349.633 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.437 local terms energy: -112.909604 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 14.004 (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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -347.363124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.363124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.139321 (E_RNA) where: Base-Base interactions energy: -260.010 where: short stacking energy: -92.464 Base-Backbone interact. energy: -0.052 local terms energy: -98.076918 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 10.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -605.623906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.623906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.804539 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.123 local terms energy: -165.791184 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.097 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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -610.684608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.684608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.777685 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.001 local terms energy: -171.340605 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -550.272468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.272468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.670674 (E_RNA) where: Base-Base interactions energy: -414.123 where: short stacking energy: -151.051 Base-Backbone interact. energy: 0.090 local terms energy: -136.637082 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -41.379 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -563.779461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.097838 (E_RNA) where: Base-Base interactions energy: -422.117 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.014 local terms energy: -141.966364 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -534.282076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.282076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.198185 (E_RNA) where: Base-Base interactions energy: -399.616 where: short stacking energy: -151.425 Base-Backbone interact. energy: 2.594 local terms energy: -138.176569 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -540.293775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.293775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.765717 (E_RNA) where: Base-Base interactions energy: -402.858 where: short stacking energy: -148.049 Base-Backbone interact. energy: 0.284 local terms energy: -138.191714 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -515.597775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.597775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.607539 (E_RNA) where: Base-Base interactions energy: -392.338 where: short stacking energy: -147.912 Base-Backbone interact. energy: 2.977 local terms energy: -127.247385 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -471.787662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.787662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.929610 (E_RNA) where: Base-Base interactions energy: -360.911 where: short stacking energy: -134.646 Base-Backbone interact. energy: 2.515 local terms energy: -127.533888 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -484.472773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.472773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.488626 (E_RNA) where: Base-Base interactions energy: -362.449 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.451 local terms energy: -124.589014 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -380.164317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.164317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.509242 (E_RNA) where: Base-Base interactions energy: -277.447 where: short stacking energy: -100.284 Base-Backbone interact. energy: 0.647 local terms energy: -110.708687 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -607.323534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.323534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.508491 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.001 local terms energy: -166.035888 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -604.752422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.752422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.885618 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -170.336 Base-Backbone interact. energy: -0.156 local terms energy: -168.219520 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -562.328401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.328401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.728824 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -150.499 Base-Backbone interact. energy: 1.944 local terms energy: -148.886900 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -42.228 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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -537.960268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.960268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.785110 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -146.043 Base-Backbone interact. energy: 1.798 local terms energy: -151.571856 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -545.093057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.093057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.438581 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.235 local terms energy: -136.818951 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -39.812 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: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -523.797763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.797763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.400040 (E_RNA) where: Base-Base interactions energy: -385.857 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.718 local terms energy: -138.824867 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -508.669751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.669751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.836728 (E_RNA) where: Base-Base interactions energy: -366.397 where: short stacking energy: -137.511 Base-Backbone interact. energy: 0.793 local terms energy: -144.232495 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -475.330597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.330597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.311784 (E_RNA) where: Base-Base interactions energy: -360.169 where: short stacking energy: -135.018 Base-Backbone interact. energy: -0.212 local terms energy: -129.931437 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 14.981 (S_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: 88 Temperature: 1.300000 Total energy: -492.374673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.374673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.084522 (E_RNA) where: Base-Base interactions energy: -362.846 where: short stacking energy: -131.048 Base-Backbone interact. energy: 1.443 local terms energy: -131.681929 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -412.180625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.180625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.591438 (E_RNA) where: Base-Base interactions energy: -289.772 where: short stacking energy: -109.875 Base-Backbone interact. energy: 0.605 local terms energy: -129.424365 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -610.004385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.004385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.246687 (E_RNA) where: Base-Base interactions energy: -448.813 where: short stacking energy: -174.983 Base-Backbone interact. energy: -0.240 local terms energy: -161.194081 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -602.022692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.022692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.213184 (E_RNA) where: Base-Base interactions energy: -442.105 where: short stacking energy: -172.064 Base-Backbone interact. energy: -0.002 local terms energy: -160.107142 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -50.241 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: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -563.357248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.357248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.866491 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -150.832 Base-Backbone interact. energy: 4.154 local terms energy: -151.655882 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -560.504552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.813730 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.361 local terms energy: -141.028287 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -40.095 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -524.956320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.956320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.553804 (E_RNA) where: Base-Base interactions energy: -382.106 where: short stacking energy: -140.882 Base-Backbone interact. energy: -1.429 local terms energy: -142.018625 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -525.352468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.352468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.806756 (E_RNA) where: Base-Base interactions energy: -383.686 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.402 local terms energy: -142.718541 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -526.602076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.602076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.038741 (E_RNA) where: Base-Base interactions energy: -380.444 where: short stacking energy: -139.247 Base-Backbone interact. energy: -0.377 local terms energy: -146.217429 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -500.693471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.693471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.755921 (E_RNA) where: Base-Base interactions energy: -376.465 where: short stacking energy: -138.994 Base-Backbone interact. energy: -0.029 local terms energy: -125.262099 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -456.941439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.941439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.701555 (E_RNA) where: Base-Base interactions energy: -345.348 where: short stacking energy: -127.915 Base-Backbone interact. energy: 2.432 local terms energy: -133.785431 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -367.069891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.069891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.117957 (E_RNA) where: Base-Base interactions energy: -269.019 where: short stacking energy: -109.080 Base-Backbone interact. energy: 0.843 local terms energy: -111.941323 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 13.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -618.581435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.581435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.662920 (E_RNA) where: Base-Base interactions energy: -451.752 where: short stacking energy: -175.831 Base-Backbone interact. energy: -0.000 local terms energy: -166.910751 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.104 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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -606.525912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.525912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.525912 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -173.450 Base-Backbone interact. energy: -0.001 local terms energy: -167.156574 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -564.488451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.488451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710909 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -156.604 Base-Backbone interact. energy: 0.705 local terms energy: -141.434524 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -43.556 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: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -544.142941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.142941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.542416 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -151.130 Base-Backbone interact. energy: -0.342 local terms energy: -138.375183 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -41.197 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -535.297460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.297460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.996721 (E_RNA) where: Base-Base interactions energy: -397.253 where: short stacking energy: -149.565 Base-Backbone interact. energy: 1.823 local terms energy: -140.566452 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -516.142110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.142110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.950074 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -143.256 Base-Backbone interact. energy: 0.743 local terms energy: -132.545100 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -518.093256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.093256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.685261 (E_RNA) where: Base-Base interactions energy: -397.971 where: short stacking energy: -146.037 Base-Backbone interact. energy: -1.030 local terms energy: -119.684289 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -502.652095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.652095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.523737 (E_RNA) where: Base-Base interactions energy: -374.557 where: short stacking energy: -133.587 Base-Backbone interact. energy: -0.030 local terms energy: -130.937203 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 2.872 (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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -459.972951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.972951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.892440 (E_RNA) where: Base-Base interactions energy: -342.576 where: short stacking energy: -135.448 Base-Backbone interact. energy: -0.462 local terms energy: -129.854392 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 12.919 (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: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -385.020017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.020017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.757370 (E_RNA) where: Base-Base interactions energy: -287.175 where: short stacking energy: -104.188 Base-Backbone interact. energy: 1.027 local terms energy: -102.609231 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -611.232736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.232736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.411782 (E_RNA) where: Base-Base interactions energy: -448.144 where: short stacking energy: -177.975 Base-Backbone interact. energy: -0.041 local terms energy: -163.226492 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -50.692 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: 91 Temperature: 0.950000 Total energy: -601.961343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.961343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.086052 (E_RNA) where: Base-Base interactions energy: -440.290 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.010 local terms energy: -161.785195 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.155 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: 91 Temperature: 1.000000 Total energy: -570.109762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.109762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773164 (E_RNA) where: Base-Base interactions energy: -421.581 where: short stacking energy: -157.025 Base-Backbone interact. energy: 3.892 local terms energy: -153.189642 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -536.902477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.902477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.067171 (E_RNA) where: Base-Base interactions energy: -390.048 where: short stacking energy: -143.883 Base-Backbone interact. energy: -1.197 local terms energy: -145.821798 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -529.242449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.242449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.035014 (E_RNA) where: Base-Base interactions energy: -398.061 where: short stacking energy: -150.406 Base-Backbone interact. energy: 2.825 local terms energy: -134.799095 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -527.193704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.193704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.745116 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -145.873 Base-Backbone interact. energy: -1.010 local terms energy: -146.627754 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -512.240913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.240913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.794990 (E_RNA) where: Base-Base interactions energy: -378.951 where: short stacking energy: -143.685 Base-Backbone interact. energy: 3.486 local terms energy: -140.137527 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -503.638372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.638372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.993002 (E_RNA) where: Base-Base interactions energy: -374.421 where: short stacking energy: -145.804 Base-Backbone interact. energy: 0.938 local terms energy: -132.510234 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -467.817076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.817076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.029240 (E_RNA) where: Base-Base interactions energy: -356.341 where: short stacking energy: -128.737 Base-Backbone interact. energy: -0.039 local terms energy: -124.648940 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 13.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -382.955148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.955148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.382226 (E_RNA) where: Base-Base interactions energy: -290.421 where: short stacking energy: -108.886 Base-Backbone interact. energy: 0.021 local terms energy: -100.982904 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -605.296685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.296685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.396172 (E_RNA) where: Base-Base interactions energy: -448.453 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.017 local terms energy: -156.926460 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -50.825 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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -599.660372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.660372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.697043 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.003 local terms energy: -155.645656 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.626 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -557.851057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.851057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.119333 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -152.461 Base-Backbone interact. energy: 1.148 local terms energy: -148.956976 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -542.398605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.398605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.241216 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.514 local terms energy: -138.076699 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -538.044217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.044217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.631530 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -151.152 Base-Backbone interact. energy: 0.322 local terms energy: -129.052835 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -526.501511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.501511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.301343 (E_RNA) where: Base-Base interactions energy: -393.854 where: short stacking energy: -145.307 Base-Backbone interact. energy: -0.015 local terms energy: -133.432638 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -517.238603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.238603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.478782 (E_RNA) where: Base-Base interactions energy: -374.168 where: short stacking energy: -137.543 Base-Backbone interact. energy: 0.179 local terms energy: -145.112201 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -493.693700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.693700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.376284 (E_RNA) where: Base-Base interactions energy: -371.068 where: short stacking energy: -134.391 Base-Backbone interact. energy: 0.736 local terms energy: -127.044331 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 3.683 (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: 92 Temperature: 1.300000 Total energy: -455.511519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.511519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.439415 (E_RNA) where: Base-Base interactions energy: -338.718 where: short stacking energy: -130.511 Base-Backbone interact. energy: -0.120 local terms energy: -130.601565 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 13.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -362.970925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.970925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.090578 (E_RNA) where: Base-Base interactions energy: -262.361 where: short stacking energy: -99.245 Base-Backbone interact. energy: 0.555 local terms energy: -114.284548 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 13.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -615.056076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.056076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.146393 (E_RNA) where: Base-Base interactions energy: -447.225 where: short stacking energy: -177.308 Base-Backbone interact. energy: -0.001 local terms energy: -167.920622 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -52.055 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -595.327872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.327872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.557863 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.002 local terms energy: -160.477283 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -49.493 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: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -560.377726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.377726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.514117 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -155.863 Base-Backbone interact. energy: 0.372 local terms energy: -146.173205 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -550.052746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.052746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.472053 (E_RNA) where: Base-Base interactions energy: -402.356 where: short stacking energy: -150.538 Base-Backbone interact. energy: 0.997 local terms energy: -149.112151 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -546.698002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.698002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.755632 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -149.745 Base-Backbone interact. energy: 1.821 local terms energy: -153.956176 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -517.912624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.912624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.945232 (E_RNA) where: Base-Base interactions energy: -374.055 where: short stacking energy: -128.468 Base-Backbone interact. energy: -1.434 local terms energy: -145.455748 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -513.280941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.280941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.446544 (E_RNA) where: Base-Base interactions energy: -376.445 where: short stacking energy: -140.139 Base-Backbone interact. energy: 0.830 local terms energy: -140.831905 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -464.972870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.972870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.751671 (E_RNA) where: Base-Base interactions energy: -343.025 where: short stacking energy: -123.684 Base-Backbone interact. energy: 0.917 local terms energy: -136.643975 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 13.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -471.677227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.677227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.973490 (E_RNA) where: Base-Base interactions energy: -343.802 where: short stacking energy: -126.238 Base-Backbone interact. energy: 0.185 local terms energy: -133.356681 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -371.578223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.578223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.396819 (E_RNA) where: Base-Base interactions energy: -279.356 where: short stacking energy: -103.660 Base-Backbone interact. energy: 2.788 local terms energy: -103.828325 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -610.435690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.435690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.563649 (E_RNA) where: Base-Base interactions energy: -442.977 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.001 local terms energy: -167.907443 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -611.584033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.584033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.027335 (E_RNA) where: Base-Base interactions energy: -449.010 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.001 local terms energy: -163.017217 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -563.950544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.950544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.727397 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.259 local terms energy: -137.063590 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -544.453056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.453056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.728403 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -146.552 Base-Backbone interact. energy: 0.990 local terms energy: -137.351588 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -36.965 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: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -532.140666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.140666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.321897 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -151.266 Base-Backbone interact. energy: 3.575 local terms energy: -138.765204 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -40.977 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -548.120684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.120684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050195 (E_RNA) where: Base-Base interactions energy: -396.559 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.130 local terms energy: -153.361032 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -516.754037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.754037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.058351 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -142.821 Base-Backbone interact. energy: 2.569 local terms energy: -128.534258 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -479.668597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.668597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.914242 (E_RNA) where: Base-Base interactions energy: -369.592 where: short stacking energy: -140.414 Base-Backbone interact. energy: 6.604 local terms energy: -130.925554 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 14.246 (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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -468.212405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.212405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.607847 (E_RNA) where: Base-Base interactions energy: -359.411 where: short stacking energy: -131.092 Base-Backbone interact. energy: 0.750 local terms energy: -110.946801 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -31.659 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: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -367.450454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.450454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.475129 (E_RNA) where: Base-Base interactions energy: -280.767 where: short stacking energy: -94.799 Base-Backbone interact. energy: -0.080 local terms energy: -96.628529 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 10.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -606.918040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.918040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.086182 (E_RNA) where: Base-Base interactions energy: -446.289 where: short stacking energy: -175.419 Base-Backbone interact. energy: -0.013 local terms energy: -160.784563 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -51.423 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: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -610.157872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.157872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.426384 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.003 local terms energy: -164.535318 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -556.833461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.833461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.996790 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -156.837 Base-Backbone interact. energy: 0.186 local terms energy: -141.082370 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -558.427818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.427818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.040014 (E_RNA) where: Base-Base interactions energy: -402.136 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.975 local terms energy: -156.929274 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -43.643 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: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -544.699045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.699045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.186442 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -154.073 Base-Backbone interact. energy: -2.330 local terms energy: -133.817143 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -528.384672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.384672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.349546 (E_RNA) where: Base-Base interactions energy: -389.291 where: short stacking energy: -142.851 Base-Backbone interact. energy: -1.451 local terms energy: -138.607432 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -515.600093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.600093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.855602 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -140.112 Base-Backbone interact. energy: 0.632 local terms energy: -129.813444 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -483.118994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.118994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.212409 (E_RNA) where: Base-Base interactions energy: -368.751 where: short stacking energy: -140.098 Base-Backbone interact. energy: -0.320 local terms energy: -127.141712 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 13.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -486.071498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.071498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.921236 (E_RNA) where: Base-Base interactions energy: -361.957 where: short stacking energy: -134.995 Base-Backbone interact. energy: 0.404 local terms energy: -129.368327 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -364.154726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.154726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.890793 (E_RNA) where: Base-Base interactions energy: -262.611 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.712 local terms energy: -109.567484 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -617.115913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.115913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.569554 (E_RNA) where: Base-Base interactions energy: -444.962 where: short stacking energy: -173.991 Base-Backbone interact. energy: -0.011 local terms energy: -172.595582 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -50.456 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: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -607.057704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.057704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.359307 (E_RNA) where: Base-Base interactions energy: -443.749 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.041 local terms energy: -163.569444 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -554.628635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.628635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.711423 (E_RNA) where: Base-Base interactions energy: -425.527 where: short stacking energy: -159.811 Base-Backbone interact. energy: 0.695 local terms energy: -130.844555 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -546.226991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.226991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.370527 (E_RNA) where: Base-Base interactions energy: -401.185 where: short stacking energy: -147.091 Base-Backbone interact. energy: -0.529 local terms energy: -144.656877 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -39.995 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: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -542.615024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.615024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.953403 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.728 local terms energy: -134.513014 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -540.871689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.871689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.200039 (E_RNA) where: Base-Base interactions energy: -396.952 where: short stacking energy: -143.442 Base-Backbone interact. energy: 0.411 local terms energy: -144.658608 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -515.157198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.157198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.097925 (E_RNA) where: Base-Base interactions energy: -377.862 where: short stacking energy: -143.250 Base-Backbone interact. energy: 0.365 local terms energy: -138.600899 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -475.262878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.262878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.193078 (E_RNA) where: Base-Base interactions energy: -367.494 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.187 local terms energy: -120.512306 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -34.857 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: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -474.218099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.218099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.006601 (E_RNA) where: Base-Base interactions energy: -351.631 where: short stacking energy: -127.813 Base-Backbone interact. energy: 2.800 local terms energy: -126.175641 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -340.000719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.000719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.300204 (E_RNA) where: Base-Base interactions energy: -241.362 where: short stacking energy: -85.940 Base-Backbone interact. energy: -1.266 local terms energy: -113.671997 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 16.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -617.207107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.207107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.286163 (E_RNA) where: Base-Base interactions energy: -451.293 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.002 local terms energy: -165.990985 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.296 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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -605.167140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.167140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.397453 (E_RNA) where: Base-Base interactions energy: -441.343 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.001 local terms energy: -164.053517 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -52.594 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: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -558.897669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.897669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.036572 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -153.834 Base-Backbone interact. energy: 0.463 local terms energy: -150.650929 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -538.822666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.822666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.276705 (E_RNA) where: Base-Base interactions energy: -398.362 where: short stacking energy: -152.140 Base-Backbone interact. energy: -1.384 local terms energy: -139.531036 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -39.330 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: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -548.996944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.996944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318067 (E_RNA) where: Base-Base interactions energy: -404.050 where: short stacking energy: -151.998 Base-Backbone interact. energy: -1.050 local terms energy: -144.218559 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -40.226 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: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -518.128609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.128609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.127195 (E_RNA) where: Base-Base interactions energy: -381.560 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.004 local terms energy: -137.562885 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -39.470 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -537.797444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.797444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.480036 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -154.298 Base-Backbone interact. energy: 2.459 local terms energy: -135.345567 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -39.623 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: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -495.437148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.437148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.996570 (E_RNA) where: Base-Base interactions energy: -375.030 where: short stacking energy: -136.897 Base-Backbone interact. energy: 3.499 local terms energy: -124.465094 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -38.011 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -470.365868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.365868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.189800 (E_RNA) where: Base-Base interactions energy: -360.640 where: short stacking energy: -133.587 Base-Backbone interact. energy: -0.150 local terms energy: -126.399175 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 16.824 (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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -348.010338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.010338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.258931 (E_RNA) where: Base-Base interactions energy: -251.351 where: short stacking energy: -91.225 Base-Backbone interact. energy: 3.038 local terms energy: -112.946258 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 13.249 (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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -614.851313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.851313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.964816 (E_RNA) where: Base-Base interactions energy: -448.012 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.364 local terms energy: -166.589261 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -603.859720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.859720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.255718 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.001 local terms energy: -164.589319 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -22.091 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -565.030130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.030130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.296049 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.933 local terms energy: -146.220314 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -556.119923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.119923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.815114 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -152.271 Base-Backbone interact. energy: -1.171 local terms energy: -146.618298 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -527.987846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.987846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.222192 (E_RNA) where: Base-Base interactions energy: -391.116 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.531 local terms energy: -137.576083 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -506.427300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.427300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.820181 (E_RNA) where: Base-Base interactions energy: -391.810 where: short stacking energy: -143.071 Base-Backbone interact. energy: 0.071 local terms energy: -115.080676 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -36.186 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -507.721153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.721153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.140681 (E_RNA) where: Base-Base interactions energy: -380.404 where: short stacking energy: -142.240 Base-Backbone interact. energy: -0.474 local terms energy: -128.262483 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -508.151463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.151463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.388290 (E_RNA) where: Base-Base interactions energy: -383.943 where: short stacking energy: -145.847 Base-Backbone interact. energy: 0.834 local terms energy: -125.278856 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -468.606799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.606799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.171014 (E_RNA) where: Base-Base interactions energy: -349.445 where: short stacking energy: -139.946 Base-Backbone interact. energy: 6.023 local terms energy: -139.749362 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 14.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -323.913704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.913704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.436248 (E_RNA) where: Base-Base interactions energy: -239.853 where: short stacking energy: -98.147 Base-Backbone interact. energy: -1.139 local terms energy: -95.444931 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -598.586412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.883022 (E_RNA) where: Base-Base interactions energy: -442.589 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.002 local terms energy: -156.292666 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -605.939365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.939365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.482129 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -172.569 Base-Backbone interact. energy: -0.010 local terms energy: -166.340957 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -568.169043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.169043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.247133 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -159.979 Base-Backbone interact. energy: 0.708 local terms energy: -145.019641 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -554.947694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.947694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.817467 (E_RNA) where: Base-Base interactions energy: -402.052 where: short stacking energy: -146.006 Base-Backbone interact. energy: -0.413 local terms energy: -153.352026 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -527.453997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.453997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.918190 (E_RNA) where: Base-Base interactions energy: -392.100 where: short stacking energy: -143.967 Base-Backbone interact. energy: 0.061 local terms energy: -135.879534 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -37.462 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -523.924785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.924785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.012113 (E_RNA) where: Base-Base interactions energy: -383.145 where: short stacking energy: -138.448 Base-Backbone interact. energy: 0.498 local terms energy: -142.364474 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -498.676249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.676249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.701297 (E_RNA) where: Base-Base interactions energy: -364.254 where: short stacking energy: -139.120 Base-Backbone interact. energy: 0.681 local terms energy: -137.128471 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -463.647521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.647521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.850023 (E_RNA) where: Base-Base interactions energy: -349.292 where: short stacking energy: -126.910 Base-Backbone interact. energy: 0.106 local terms energy: -127.664316 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 13.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -510.274498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.274498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.547928 (E_RNA) where: Base-Base interactions energy: -367.911 where: short stacking energy: -138.247 Base-Backbone interact. energy: -0.068 local terms energy: -143.569066 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -341.940588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.940588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.669724 (E_RNA) where: Base-Base interactions energy: -254.042 where: short stacking energy: -91.383 Base-Backbone interact. energy: -0.371 local terms energy: -103.257336 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 15.729 (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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -611.558829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.558829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.755011 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.004 local terms energy: -172.823216 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -51.728 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -601.319255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.319255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.600164 (E_RNA) where: Base-Base interactions energy: -442.487 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.002 local terms energy: -159.111540 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -52.172 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: 100 Temperature: 1.000000 Total energy: -556.023283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.023283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.496489 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.902 local terms energy: -145.042207 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -563.577815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.577815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.177913 (E_RNA) where: Base-Base interactions energy: -417.869 where: short stacking energy: -158.865 Base-Backbone interact. energy: 0.716 local terms energy: -147.025160 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -41.269 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: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -543.876409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.876409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.991783 (E_RNA) where: Base-Base interactions energy: -395.455 where: short stacking energy: -142.737 Base-Backbone interact. energy: 2.696 local terms energy: -152.232705 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -531.657728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.657728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.601719 (E_RNA) where: Base-Base interactions energy: -395.506 where: short stacking energy: -148.892 Base-Backbone interact. energy: 1.455 local terms energy: -138.551257 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -492.955263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.955263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.621247 (E_RNA) where: Base-Base interactions energy: -357.341 where: short stacking energy: -130.048 Base-Backbone interact. energy: -0.156 local terms energy: -137.311003 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 1.666 (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: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -473.927237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.927237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.063968 (E_RNA) where: Base-Base interactions energy: -354.608 where: short stacking energy: -133.631 Base-Backbone interact. energy: -0.077 local terms energy: -134.378345 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 15.137 (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: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -524.053080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.053080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.832044 (E_RNA) where: Base-Base interactions energy: -392.197 where: short stacking energy: -146.736 Base-Backbone interact. energy: -0.066 local terms energy: -132.568418 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -36.897 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: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -313.671303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.671303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.733276 (E_RNA) where: Base-Base interactions energy: -230.046 where: short stacking energy: -75.336 Base-Backbone interact. energy: 1.021 local terms energy: -95.707810 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 11.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -609.440604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.440604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.643080 (E_RNA) where: Base-Base interactions energy: -433.501 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.336 local terms energy: -175.806204 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -52.766 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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -603.481170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.481170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.536635 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.002 local terms energy: -166.242075 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -51.125 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: 101 Temperature: 1.000000 Total energy: -560.150508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.381665 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -153.717 Base-Backbone interact. energy: 0.298 local terms energy: -147.153179 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -558.706139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.706139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.195445 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -157.879 Base-Backbone interact. energy: 3.136 local terms energy: -146.041938 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -41.529 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -531.608428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.608428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.359863 (E_RNA) where: Base-Base interactions energy: -397.780 where: short stacking energy: -150.477 Base-Backbone interact. energy: 2.837 local terms energy: -137.416872 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -534.221854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.221854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.884635 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -141.669 Base-Backbone interact. energy: 0.851 local terms energy: -143.936619 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -496.466920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.466920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.729369 (E_RNA) where: Base-Base interactions energy: -366.941 where: short stacking energy: -136.433 Base-Backbone interact. energy: -0.439 local terms energy: -130.349596 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -518.523488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.523488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.912451 (E_RNA) where: Base-Base interactions energy: -390.480 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.601 local terms energy: -127.831652 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -37.566 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: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -468.652231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.652231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.844726 (E_RNA) where: Base-Base interactions energy: -357.224 where: short stacking energy: -134.871 Base-Backbone interact. energy: -0.895 local terms energy: -124.726461 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 14.192 (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: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -333.140763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.140763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.168760 (E_RNA) where: Base-Base interactions energy: -226.006 where: short stacking energy: -87.910 Base-Backbone interact. energy: -0.773 local terms energy: -121.389803 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 15.028 (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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.976474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.976474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.092909 (E_RNA) where: Base-Base interactions energy: -439.010 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.013 local terms energy: -169.069310 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -604.957655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.957655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.074660 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.001 local terms energy: -168.064556 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -565.367265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.367265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.869693 (E_RNA) where: Base-Base interactions energy: -414.912 where: short stacking energy: -157.278 Base-Backbone interact. energy: 2.313 local terms energy: -153.921586 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -555.745781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.745781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.136060 (E_RNA) where: Base-Base interactions energy: -411.659 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.248 local terms energy: -144.228959 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -542.721468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.721468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.265603 (E_RNA) where: Base-Base interactions energy: -403.362 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.050 local terms energy: -139.853206 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -535.237852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.237852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.850689 (E_RNA) where: Base-Base interactions energy: -396.142 where: short stacking energy: -149.234 Base-Backbone interact. energy: 4.161 local terms energy: -143.869555 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -37.823 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: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -523.860145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.860145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.464511 (E_RNA) where: Base-Base interactions energy: -388.612 where: short stacking energy: -148.672 Base-Backbone interact. energy: 1.762 local terms energy: -143.614792 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -497.212286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.212286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.271492 (E_RNA) where: Base-Base interactions energy: -360.583 where: short stacking energy: -136.354 Base-Backbone interact. energy: 0.114 local terms energy: -140.021500 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -451.344749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.344749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.697138 (E_RNA) where: Base-Base interactions energy: -337.513 where: short stacking energy: -123.986 Base-Backbone interact. energy: 1.093 local terms energy: -125.277203 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 10.352 (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: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -356.005419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.005419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.504602 (E_RNA) where: Base-Base interactions energy: -268.683 where: short stacking energy: -103.004 Base-Backbone interact. energy: -0.601 local terms energy: -98.220586 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 11.499 (S_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: -610.962216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.962216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.132190 (E_RNA) where: Base-Base interactions energy: -448.414 where: short stacking energy: -174.370 Base-Backbone interact. energy: -0.000 local terms energy: -162.717857 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.440 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: 103 Temperature: 0.950000 Total energy: -609.857477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.857477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.958261 (E_RNA) where: Base-Base interactions energy: -447.385 where: short stacking energy: -173.601 Base-Backbone interact. energy: -0.000 local terms energy: -162.572785 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -563.752654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967364 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -154.193 Base-Backbone interact. energy: 2.488 local terms energy: -146.779668 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -543.053256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.053256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.415580 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.607 local terms energy: -139.330830 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -37.627 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: 103 Temperature: 1.100000 Total energy: -556.055125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.055125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.431522 (E_RNA) where: Base-Base interactions energy: -404.332 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.080 local terms energy: -152.020094 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -523.644895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.644895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.128657 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -146.573 Base-Backbone interact. energy: 0.556 local terms energy: -134.996559 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -38.619 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: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -532.327932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.327932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.074431 (E_RNA) where: Base-Base interactions energy: -398.386 where: short stacking energy: -151.783 Base-Backbone interact. energy: 6.707 local terms energy: -142.395669 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -525.475151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.475151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.820245 (E_RNA) where: Base-Base interactions energy: -393.679 where: short stacking energy: -146.135 Base-Backbone interact. energy: -0.020 local terms energy: -133.804562 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -467.797789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.797789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.171246 (E_RNA) where: Base-Base interactions energy: -347.520 where: short stacking energy: -128.888 Base-Backbone interact. energy: 0.135 local terms energy: -132.786421 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 12.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -405.886171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.886171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.135164 (E_RNA) where: Base-Base interactions energy: -295.017 where: short stacking energy: -114.736 Base-Backbone interact. energy: 1.717 local terms energy: -120.835372 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 8.249 (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: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -602.748965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.748965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.953222 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.007 local terms energy: -161.311633 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -602.005205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.208739 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.006 local terms energy: -162.015825 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -51.857 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: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -570.092226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.092226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.539615 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -156.914 Base-Backbone interact. energy: 0.223 local terms energy: -154.197597 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -562.307534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.307534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.419472 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.092 local terms energy: -157.924254 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -558.290859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.290859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.504105 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -151.903 Base-Backbone interact. energy: 5.222 local terms energy: -157.456564 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -524.355113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.355113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.186879 (E_RNA) where: Base-Base interactions energy: -384.060 where: short stacking energy: -140.816 Base-Backbone interact. energy: 0.114 local terms energy: -141.240912 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -526.668167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.668167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.259729 (E_RNA) where: Base-Base interactions energy: -393.605 where: short stacking energy: -144.585 Base-Backbone interact. energy: 1.372 local terms energy: -135.026384 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -541.162349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.162349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.729736 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -151.134 Base-Backbone interact. energy: 1.416 local terms energy: -139.755460 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -39.262 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: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -447.386226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.386226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.799558 (E_RNA) where: Base-Base interactions energy: -343.536 where: short stacking energy: -131.125 Base-Backbone interact. energy: -0.453 local terms energy: -106.810804 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 3.413 (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: 104 Temperature: 1.350000 Total energy: -449.985977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.985977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.943506 (E_RNA) where: Base-Base interactions energy: -332.141 where: short stacking energy: -123.051 Base-Backbone interact. energy: -0.916 local terms energy: -127.886612 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 10.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -604.679294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.679294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.981957 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.014 local terms energy: -164.305918 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -51.662 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -616.187749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.187749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.626111 (E_RNA) where: Base-Base interactions energy: -447.961 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.000 local terms energy: -168.664794 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -553.000838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.000838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.523035 (E_RNA) where: Base-Base interactions energy: -406.734 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.144 local terms energy: -146.644984 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -565.320448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.320448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.026223 (E_RNA) where: Base-Base interactions energy: -415.431 where: short stacking energy: -151.853 Base-Backbone interact. energy: 0.018 local terms energy: -150.612448 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -545.834328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.834328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.105493 (E_RNA) where: Base-Base interactions energy: -409.166 where: short stacking energy: -149.837 Base-Backbone interact. energy: 0.111 local terms energy: -137.554825 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -528.050649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.050649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.603492 (E_RNA) where: Base-Base interactions energy: -396.732 where: short stacking energy: -148.496 Base-Backbone interact. energy: -0.471 local terms energy: -131.399621 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -39.506 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: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -508.787931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.787931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.279942 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -134.024 Base-Backbone interact. energy: -0.046 local terms energy: -132.365082 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -524.873326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.873326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.181950 (E_RNA) where: Base-Base interactions energy: -385.661 where: short stacking energy: -144.044 Base-Backbone interact. energy: 2.950 local terms energy: -142.471150 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -459.496822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.496822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.095157 (E_RNA) where: Base-Base interactions energy: -346.345 where: short stacking energy: -128.767 Base-Backbone interact. energy: -0.251 local terms energy: -117.499528 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 4.598 (S_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: 105 Temperature: 1.350000 Total energy: -451.246309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.246309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.789006 (E_RNA) where: Base-Base interactions energy: -342.790 where: short stacking energy: -123.301 Base-Backbone interact. energy: 1.119 local terms energy: -120.117394 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 10.543 (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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -615.728465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.728465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.187847 (E_RNA) where: Base-Base interactions energy: -453.670 where: short stacking energy: -178.265 Base-Backbone interact. energy: -0.005 local terms energy: -162.512775 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -594.014833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.165863 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.003 local terms energy: -162.418025 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.151 (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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -571.175001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.175001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.362106 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.168 local terms energy: -144.452910 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -551.611131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.611131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.043492 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -152.302 Base-Backbone interact. energy: 0.872 local terms energy: -150.834739 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -38.690 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -542.356156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.356156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.728073 (E_RNA) where: Base-Base interactions energy: -400.448 where: short stacking energy: -150.461 Base-Backbone interact. energy: 1.714 local terms energy: -144.227655 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -521.174657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.174657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.517137 (E_RNA) where: Base-Base interactions energy: -386.600 where: short stacking energy: -140.064 Base-Backbone interact. energy: -0.413 local terms energy: -134.503555 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -39.117 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -527.901604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.901604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.314621 (E_RNA) where: Base-Base interactions energy: -381.659 where: short stacking energy: -143.923 Base-Backbone interact. energy: 3.633 local terms energy: -150.288066 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -500.517791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.517791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.823736 (E_RNA) where: Base-Base interactions energy: -379.028 where: short stacking energy: -137.299 Base-Backbone interact. energy: 7.239 local terms energy: -129.034350 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -38.731 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: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -457.607594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.607594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.146271 (E_RNA) where: Base-Base interactions energy: -347.929 where: short stacking energy: -135.459 Base-Backbone interact. energy: -1.346 local terms energy: -120.871689 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 12.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -458.825312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.825312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.037391 (E_RNA) where: Base-Base interactions energy: -332.578 where: short stacking energy: -113.345 Base-Backbone interact. energy: 2.741 local terms energy: -132.200285 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -613.423104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.423104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.711221 (E_RNA) where: Base-Base interactions energy: -449.913 where: short stacking energy: -177.418 Base-Backbone interact. energy: -0.001 local terms energy: -163.994499 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -593.216174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.216174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.323498 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.006 local terms energy: -162.147587 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -579.586617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055031 (E_RNA) where: Base-Base interactions energy: -412.680 where: short stacking energy: -156.398 Base-Backbone interact. energy: 0.366 local terms energy: -167.741067 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -44.741 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -560.289694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.289694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.466619 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.092 local terms energy: -145.739408 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -42.722 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: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -541.320718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.681418 (E_RNA) where: Base-Base interactions energy: -399.432 where: short stacking energy: -150.791 Base-Backbone interact. energy: 1.407 local terms energy: -143.657126 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -39.764 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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -526.480249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.480249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.207971 (E_RNA) where: Base-Base interactions energy: -393.217 where: short stacking energy: -143.007 Base-Backbone interact. energy: 4.005 local terms energy: -137.996563 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -517.200078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.200078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.676261 (E_RNA) where: Base-Base interactions energy: -387.668 where: short stacking energy: -143.781 Base-Backbone interact. energy: 3.241 local terms energy: -133.249161 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -465.529494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.529494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.715862 (E_RNA) where: Base-Base interactions energy: -344.740 where: short stacking energy: -127.007 Base-Backbone interact. energy: 0.340 local terms energy: -133.315763 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 12.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -496.335191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.335191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.106397 (E_RNA) where: Base-Base interactions energy: -372.352 where: short stacking energy: -134.612 Base-Backbone interact. energy: 0.589 local terms energy: -125.343701 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -34.115 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: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -432.813095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.813095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.397090 (E_RNA) where: Base-Base interactions energy: -314.561 where: short stacking energy: -121.708 Base-Backbone interact. energy: -1.572 local terms energy: -123.264080 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 6.584 (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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -609.326463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.326463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.551981 (E_RNA) where: Base-Base interactions energy: -448.054 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.001 local terms energy: -161.497540 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -594.965320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.965320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.241337 (E_RNA) where: Base-Base interactions energy: -439.035 where: short stacking energy: -173.586 Base-Backbone interact. energy: -0.003 local terms energy: -156.203051 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -570.749498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.749498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.188070 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -160.201 Base-Backbone interact. energy: 0.404 local terms energy: -150.543485 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -548.528838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.528838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.015513 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.453 local terms energy: -138.962196 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -546.898181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.898181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.550787 (E_RNA) where: Base-Base interactions energy: -399.489 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.485 local terms energy: -147.576808 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -533.247077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.247077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.066997 (E_RNA) where: Base-Base interactions energy: -390.910 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.328 local terms energy: -142.829137 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -470.991500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.991500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.472607 (E_RNA) where: Base-Base interactions energy: -350.530 where: short stacking energy: -134.720 Base-Backbone interact. energy: -0.999 local terms energy: -131.943726 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 12.481 (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: 108 Temperature: 1.250000 Total energy: -505.162419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.162419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.839801 (E_RNA) where: Base-Base interactions energy: -372.692 where: short stacking energy: -135.855 Base-Backbone interact. energy: -0.212 local terms energy: -134.935559 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -498.769911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.769911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.195060 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -143.369 Base-Backbone interact. energy: 0.234 local terms energy: -135.227507 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 4.425 (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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -415.703257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.703257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.672178 (E_RNA) where: Base-Base interactions energy: -304.040 where: short stacking energy: -112.220 Base-Backbone interact. energy: -1.525 local terms energy: -122.107614 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 11.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -613.349811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.349811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.504469 (E_RNA) where: Base-Base interactions energy: -445.700 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.001 local terms energy: -167.803318 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -587.367333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.367333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.566955 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.003 local terms energy: -147.433251 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -46.832 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -575.138515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.407332 (E_RNA) where: Base-Base interactions energy: -423.278 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.290 local terms energy: -151.839225 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -41.239 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: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -558.700968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.700968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.978926 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -156.603 Base-Backbone interact. energy: 1.196 local terms energy: -141.715351 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -544.415382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.415382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.031427 (E_RNA) where: Base-Base interactions energy: -401.848 where: short stacking energy: -154.188 Base-Backbone interact. energy: 0.393 local terms energy: -143.575985 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -524.965655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.965655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.754051 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -145.788 Base-Backbone interact. energy: 0.239 local terms energy: -134.115442 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -476.720902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.720902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.037579 (E_RNA) where: Base-Base interactions energy: -359.093 where: short stacking energy: -138.179 Base-Backbone interact. energy: 0.009 local terms energy: -134.953354 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 17.317 (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: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -510.174509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.174509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.708222 (E_RNA) where: Base-Base interactions energy: -375.628 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.287 local terms energy: -135.793102 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -500.828713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.828713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203098 (E_RNA) where: Base-Base interactions energy: -374.192 where: short stacking energy: -137.976 Base-Backbone interact. energy: 4.682 local terms energy: -136.693403 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -452.238298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.238298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.208671 (E_RNA) where: Base-Base interactions energy: -336.254 where: short stacking energy: -127.492 Base-Backbone interact. energy: 1.316 local terms energy: -122.270687 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -612.375584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.375584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.458535 (E_RNA) where: Base-Base interactions energy: -443.400 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.001 local terms energy: -169.057728 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -589.860283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.860283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025395 (E_RNA) where: Base-Base interactions energy: -436.132 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.001 local terms energy: -153.892889 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -46.979 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -577.425408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.425408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.532514 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.215 local terms energy: -155.246582 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -43.306 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -554.936190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.936190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.326542 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -151.770 Base-Backbone interact. energy: -0.417 local terms energy: -154.787969 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -550.572478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.572478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827764 (E_RNA) where: Base-Base interactions energy: -407.206 where: short stacking energy: -150.804 Base-Backbone interact. energy: -0.258 local terms energy: -143.590225 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -524.331040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.331040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.979590 (E_RNA) where: Base-Base interactions energy: -383.732 where: short stacking energy: -146.744 Base-Backbone interact. energy: 0.371 local terms energy: -141.618819 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -498.866596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.866596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.620945 (E_RNA) where: Base-Base interactions energy: -372.347 where: short stacking energy: -135.243 Base-Backbone interact. energy: 1.972 local terms energy: -130.246213 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -477.695235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.695235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.688468 (E_RNA) where: Base-Base interactions energy: -361.770 where: short stacking energy: -135.801 Base-Backbone interact. energy: 0.497 local terms energy: -131.414804 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 14.993 (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: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -493.093980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.093980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.235795 (E_RNA) where: Base-Base interactions energy: -377.877 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.568 local terms energy: -116.790845 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -10.060 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -436.831731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.831731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.314615 (E_RNA) where: Base-Base interactions energy: -315.405 where: short stacking energy: -117.717 Base-Backbone interact. energy: -1.083 local terms energy: -130.826748 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 10.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -610.659132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.659132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.801863 (E_RNA) where: Base-Base interactions energy: -447.938 where: short stacking energy: -174.592 Base-Backbone interact. energy: -0.042 local terms energy: -162.822152 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -583.561661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.561661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764786 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.221 local terms energy: -149.824170 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -43.424 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -585.866771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631627 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.245 local terms energy: -158.050516 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -563.916559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.916559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.060805 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -154.778 Base-Backbone interact. energy: 2.625 local terms energy: -146.512551 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -44.344 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: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -552.082955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.082955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.614551 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.492 local terms energy: -145.591539 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -527.410221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.410221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.078159 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -148.252 Base-Backbone interact. energy: 2.056 local terms energy: -135.156005 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -511.031048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.031048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.398352 (E_RNA) where: Base-Base interactions energy: -368.359 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.204 local terms energy: -146.835391 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -506.872417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.872417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.733823 (E_RNA) where: Base-Base interactions energy: -376.882 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.339 local terms energy: -130.513361 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -471.954372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.954372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.726262 (E_RNA) where: Base-Base interactions energy: -363.312 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.498 local terms energy: -119.916353 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 11.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -444.874331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.874331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.471691 (E_RNA) where: Base-Base interactions energy: -322.098 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.190 local terms energy: -126.183511 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -607.372385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.372385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.488935 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.176 local terms energy: -167.066212 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -52.367 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: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -577.304876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.304876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.437306 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.124 local terms energy: -148.197271 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -592.245991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.245991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.334556 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.001 local terms energy: -153.270810 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -50.218 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -558.650912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.650912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884304 (E_RNA) where: Base-Base interactions energy: -410.275 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.185 local terms energy: -148.424024 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -43.497 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -538.884608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.884608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.219157 (E_RNA) where: Base-Base interactions energy: -396.299 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.374 local terms energy: -142.546426 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -544.902444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.902444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.452601 (E_RNA) where: Base-Base interactions energy: -406.921 where: short stacking energy: -149.173 Base-Backbone interact. energy: 1.252 local terms energy: -139.783424 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -512.349759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.349759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.214677 (E_RNA) where: Base-Base interactions energy: -383.825 where: short stacking energy: -136.760 Base-Backbone interact. energy: -2.349 local terms energy: -128.040690 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -508.049809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.049809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.748691 (E_RNA) where: Base-Base interactions energy: -376.813 where: short stacking energy: -134.984 Base-Backbone interact. energy: 0.648 local terms energy: -132.583098 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -38.273 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: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -448.375960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.375960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.670369 (E_RNA) where: Base-Base interactions energy: -342.835 where: short stacking energy: -126.375 Base-Backbone interact. energy: 1.521 local terms energy: -119.356873 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -35.856 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: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -423.022380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.022380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.031659 (E_RNA) where: Base-Base interactions energy: -311.335 where: short stacking energy: -113.790 Base-Backbone interact. energy: -0.264 local terms energy: -118.432327 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -610.741884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.741884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.990386 (E_RNA) where: Base-Base interactions energy: -438.275 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.003 local terms energy: -172.712891 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -52.085 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: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -595.293991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.293991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.575108 (E_RNA) where: Base-Base interactions energy: -436.067 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.156 local terms energy: -159.351573 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -49.361 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: 113 Temperature: 1.000000 Total energy: -583.068747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.251814 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.117 local terms energy: -153.913150 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -43.775 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: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -544.711324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.711324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.611665 (E_RNA) where: Base-Base interactions energy: -401.642 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.046 local terms energy: -143.923232 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -552.231967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.231967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.437054 (E_RNA) where: Base-Base interactions energy: -411.591 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.399 local terms energy: -140.447563 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -44.140 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -518.227752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.227752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.823961 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -141.902 Base-Backbone interact. energy: -1.416 local terms energy: -130.057520 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -517.703722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.703722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.999130 (E_RNA) where: Base-Base interactions energy: -394.663 where: short stacking energy: -141.280 Base-Backbone interact. energy: 1.130 local terms energy: -124.465639 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -470.235406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.235406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.161334 (E_RNA) where: Base-Base interactions energy: -357.425 where: short stacking energy: -137.969 Base-Backbone interact. energy: 1.676 local terms energy: -128.411749 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 13.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -506.433044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.433044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.511250 (E_RNA) where: Base-Base interactions energy: -376.842 where: short stacking energy: -142.980 Base-Backbone interact. energy: 3.500 local terms energy: -135.169620 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -429.243084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.243084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.567249 (E_RNA) where: Base-Base interactions energy: -323.066 where: short stacking energy: -121.010 Base-Backbone interact. energy: 1.664 local terms energy: -114.165834 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -607.437916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.437916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.551020 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.156 local terms energy: -163.966098 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.320 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: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -599.771071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.771071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.866125 (E_RNA) where: Base-Base interactions energy: -438.317 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.575 local terms energy: -162.298791 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -573.794669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.980034 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -158.296 Base-Backbone interact. energy: 0.518 local terms energy: -153.362328 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -44.357 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -530.021036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.021036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235884 (E_RNA) where: Base-Base interactions energy: -392.958 where: short stacking energy: -143.550 Base-Backbone interact. energy: 0.277 local terms energy: -137.554932 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -523.833936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.833936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.837893 (E_RNA) where: Base-Base interactions energy: -384.483 where: short stacking energy: -142.716 Base-Backbone interact. energy: -0.391 local terms energy: -139.963551 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -548.218808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.218808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.506460 (E_RNA) where: Base-Base interactions energy: -411.611 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.139 local terms energy: -136.756708 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -42.520 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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -528.923260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.923260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.798005 (E_RNA) where: Base-Base interactions energy: -380.020 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.317 local terms energy: -149.461166 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -465.198085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.198085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.217783 (E_RNA) where: Base-Base interactions energy: -357.504 where: short stacking energy: -132.685 Base-Backbone interact. energy: -0.354 local terms energy: -119.360185 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 12.020 (S_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: 114 Temperature: 1.300000 Total energy: -485.690082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.690082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.327862 (E_RNA) where: Base-Base interactions energy: -364.999 where: short stacking energy: -135.089 Base-Backbone interact. energy: -0.045 local terms energy: -122.283531 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -38.465 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -430.370111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.370111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.431718 (E_RNA) where: Base-Base interactions energy: -327.056 where: short stacking energy: -115.173 Base-Backbone interact. energy: 3.034 local terms energy: -119.410342 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 13.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -606.406715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.647854 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.000 local terms energy: -166.550664 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -601.692929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.998481 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.001 local terms energy: -169.543461 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -576.107560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.107560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454887 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -164.702 Base-Backbone interact. energy: 1.940 local terms energy: -154.866280 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -528.974651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.974651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.756295 (E_RNA) where: Base-Base interactions energy: -398.689 where: short stacking energy: -146.103 Base-Backbone interact. energy: 2.733 local terms energy: -134.800633 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -538.181790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.181790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.361720 (E_RNA) where: Base-Base interactions energy: -401.507 where: short stacking energy: -143.199 Base-Backbone interact. energy: 0.005 local terms energy: -136.859682 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -35.899 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: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -542.175358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.175358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.546091 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -152.151 Base-Backbone interact. energy: 0.993 local terms energy: -133.313919 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -38.705 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: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -530.328111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.328111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.011580 (E_RNA) where: Base-Base interactions energy: -393.649 where: short stacking energy: -149.176 Base-Backbone interact. energy: 1.323 local terms energy: -138.684814 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -38.614 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: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -485.982944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.983052 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -130.941 Base-Backbone interact. energy: 0.222 local terms energy: -130.729978 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -453.807528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.807528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.700158 (E_RNA) where: Base-Base interactions energy: -351.993 where: short stacking energy: -129.377 Base-Backbone interact. energy: 1.650 local terms energy: -117.357252 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 13.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -434.728178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.728178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.466289 (E_RNA) where: Base-Base interactions energy: -322.987 where: short stacking energy: -112.121 Base-Backbone interact. energy: 3.483 local terms energy: -118.961734 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -608.318682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.318682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.436722 (E_RNA) where: Base-Base interactions energy: -448.707 where: short stacking energy: -174.817 Base-Backbone interact. energy: -0.001 local terms energy: -159.728766 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.406 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: 116 Temperature: 0.950000 Total energy: -607.217746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.217746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.672798 (E_RNA) where: Base-Base interactions energy: -439.194 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.046 local terms energy: -168.432179 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -577.337473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.337473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.452339 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.036 local terms energy: -158.966414 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -538.643898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.643898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.661875 (E_RNA) where: Base-Base interactions energy: -394.103 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.250 local terms energy: -146.308299 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -546.189388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.189388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.687712 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -159.186 Base-Backbone interact. energy: 0.462 local terms energy: -136.172692 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -528.789297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.789297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.321764 (E_RNA) where: Base-Base interactions energy: -387.299 where: short stacking energy: -147.812 Base-Backbone interact. energy: 0.347 local terms energy: -142.369592 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -40.164 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -523.459269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.459269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.072084 (E_RNA) where: Base-Base interactions energy: -391.911 where: short stacking energy: -140.380 Base-Backbone interact. energy: -0.137 local terms energy: -132.023858 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -36.753 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: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -498.680665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.680665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.726086 (E_RNA) where: Base-Base interactions energy: -363.087 where: short stacking energy: -131.319 Base-Backbone interact. energy: 2.506 local terms energy: -139.327973 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -448.886710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.886710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.586804 (E_RNA) where: Base-Base interactions energy: -336.410 where: short stacking energy: -132.043 Base-Backbone interact. energy: 1.527 local terms energy: -125.703865 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 11.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -424.715389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.715389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.678524 (E_RNA) where: Base-Base interactions energy: -314.066 where: short stacking energy: -123.299 Base-Backbone interact. energy: 0.413 local terms energy: -118.025435 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -610.484965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.484965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.641149 (E_RNA) where: Base-Base interactions energy: -443.704 where: short stacking energy: -173.580 Base-Backbone interact. energy: -0.000 local terms energy: -166.936694 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -608.011279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.011279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219218 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.005 local terms energy: -167.909486 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.398 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: 117 Temperature: 1.000000 Total energy: -576.805492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.805492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252970 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.194 local terms energy: -150.589444 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -556.330010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.330010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797620 (E_RNA) where: Base-Base interactions energy: -411.976 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.310 local terms energy: -144.512379 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -42.648 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: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -515.563057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.563057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.730840 (E_RNA) where: Base-Base interactions energy: -378.617 where: short stacking energy: -138.422 Base-Backbone interact. energy: 0.399 local terms energy: -138.512952 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -538.431637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.431637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.570106 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.760 local terms energy: -138.978692 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -525.761995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.761995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.052284 (E_RNA) where: Base-Base interactions energy: -401.677 where: short stacking energy: -151.783 Base-Backbone interact. energy: 5.803 local terms energy: -130.177979 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -39.376 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: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -460.557833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.557833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.557931 (E_RNA) where: Base-Base interactions energy: -349.689 where: short stacking energy: -133.531 Base-Backbone interact. energy: 4.284 local terms energy: -130.153453 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 15.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -478.498353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.498353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.139769 (E_RNA) where: Base-Base interactions energy: -359.157 where: short stacking energy: -128.961 Base-Backbone interact. energy: -0.014 local terms energy: -120.968668 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -436.885452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.885452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.475752 (E_RNA) where: Base-Base interactions energy: -312.603 where: short stacking energy: -113.185 Base-Backbone interact. energy: 0.726 local terms energy: -129.597908 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 4.590 (S_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: 118 Temperature: 0.900000 Total energy: -612.547523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.547523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.864014 (E_RNA) where: Base-Base interactions energy: -442.692 where: short stacking energy: -175.603 Base-Backbone interact. energy: -0.647 local terms energy: -169.524766 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -601.358968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.358968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.549314 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.002 local terms energy: -166.891920 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -51.195 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: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -573.136833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.136833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.657600 (E_RNA) where: Base-Base interactions energy: -422.012 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.168 local terms energy: -151.477076 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -549.098132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.098132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.657929 (E_RNA) where: Base-Base interactions energy: -407.033 where: short stacking energy: -151.334 Base-Backbone interact. energy: 0.781 local terms energy: -143.406100 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -544.900009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.900009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623425 (E_RNA) where: Base-Base interactions energy: -405.646 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.623 local terms energy: -139.354841 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -514.972743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.972743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.139675 (E_RNA) where: Base-Base interactions energy: -376.649 where: short stacking energy: -133.053 Base-Backbone interact. energy: 0.202 local terms energy: -141.692488 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -525.783713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.783713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.192303 (E_RNA) where: Base-Base interactions energy: -392.841 where: short stacking energy: -148.787 Base-Backbone interact. energy: 0.201 local terms energy: -133.552616 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -469.555339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.555339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.928235 (E_RNA) where: Base-Base interactions energy: -364.966 where: short stacking energy: -139.602 Base-Backbone interact. energy: 0.271 local terms energy: -116.232835 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 11.373 (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: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -495.342834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.342834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.328745 (E_RNA) where: Base-Base interactions energy: -361.548 where: short stacking energy: -134.544 Base-Backbone interact. energy: -0.211 local terms energy: -135.569756 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -41.314 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: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -424.469451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.469451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.356429 (E_RNA) where: Base-Base interactions energy: -314.456 where: short stacking energy: -105.888 Base-Backbone interact. energy: -0.781 local terms energy: -111.118936 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -607.238525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.238525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.764753 (E_RNA) where: Base-Base interactions energy: -435.866 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.001 local terms energy: -171.897632 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -50.157 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: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -577.988998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.988998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.722226 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.310 local terms energy: -148.014437 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -593.749334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.749334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.009039 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -176.184 Base-Backbone interact. energy: -0.002 local terms energy: -150.536058 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -549.874290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.874290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430042 (E_RNA) where: Base-Base interactions energy: -406.513 where: short stacking energy: -149.047 Base-Backbone interact. energy: -0.274 local terms energy: -143.643013 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -39.423 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: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -555.722613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.722613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.159407 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -160.956 Base-Backbone interact. energy: 2.738 local terms energy: -145.513043 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -526.044986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.044986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.467678 (E_RNA) where: Base-Base interactions energy: -395.790 where: short stacking energy: -141.893 Base-Backbone interact. energy: 0.753 local terms energy: -131.430558 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -40.547 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: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -525.086658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.086658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.419165 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -141.312 Base-Backbone interact. energy: -0.142 local terms energy: -138.909185 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -38.427 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: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -492.363816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.363816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.660401 (E_RNA) where: Base-Base interactions energy: -372.508 where: short stacking energy: -142.407 Base-Backbone interact. energy: -0.047 local terms energy: -122.105493 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -465.974294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.974294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.878632 (E_RNA) where: Base-Base interactions energy: -345.503 where: short stacking energy: -142.451 Base-Backbone interact. energy: 0.406 local terms energy: -135.781868 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 14.904 (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: 119 Temperature: 1.350000 Total energy: -400.630582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.630582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.950516 (E_RNA) where: Base-Base interactions energy: -288.358 where: short stacking energy: -105.482 Base-Backbone interact. energy: 0.134 local terms energy: -120.726625 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -614.506783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.506783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.706379 (E_RNA) where: Base-Base interactions energy: -446.606 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.160 local terms energy: -167.940182 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -585.306086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.306086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.630374 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.156 local terms energy: -158.096427 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -599.746800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.746800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.010221 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.012 local terms energy: -160.735300 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -52.844 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: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -550.312230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.312230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.559636 (E_RNA) where: Base-Base interactions energy: -394.679 where: short stacking energy: -151.090 Base-Backbone interact. energy: 0.100 local terms energy: -155.979773 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -523.358527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.358527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.253115 (E_RNA) where: Base-Base interactions energy: -384.122 where: short stacking energy: -143.551 Base-Backbone interact. energy: 2.097 local terms energy: -143.568264 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -548.044517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.044517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.732786 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -151.685 Base-Backbone interact. energy: 1.133 local terms energy: -135.916775 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -526.786399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.786399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.069879 (E_RNA) where: Base-Base interactions energy: -394.720 where: short stacking energy: -150.569 Base-Backbone interact. energy: 1.573 local terms energy: -135.923724 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -490.059922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.059922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.309794 (E_RNA) where: Base-Base interactions energy: -362.976 where: short stacking energy: -135.386 Base-Backbone interact. energy: 1.306 local terms energy: -130.640440 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -39.446 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -443.565027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.565027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.829545 (E_RNA) where: Base-Base interactions energy: -352.554 where: short stacking energy: -137.039 Base-Backbone interact. energy: -0.228 local terms energy: -103.046939 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 12.265 (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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -411.810590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.810590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.495547 (E_RNA) where: Base-Base interactions energy: -312.317 where: short stacking energy: -110.133 Base-Backbone interact. energy: -0.351 local terms energy: -102.828340 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -613.669700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.669700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.740546 (E_RNA) where: Base-Base interactions energy: -445.970 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.000 local terms energy: -167.770177 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -50.403 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: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -595.194642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.194642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492911 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.001 local terms energy: -163.028195 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -573.141214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.409537 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.401 local terms energy: -148.426439 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -42.345 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: 121 Temperature: 1.050000 Total energy: -549.202446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.202446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500467 (E_RNA) where: Base-Base interactions energy: -407.535 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.020 local terms energy: -141.946328 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -42.526 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -546.019936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.019936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.445252 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -159.401 Base-Backbone interact. energy: 1.195 local terms energy: -134.267654 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -541.096523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.096523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.506810 (E_RNA) where: Base-Base interactions energy: -393.164 where: short stacking energy: -149.035 Base-Backbone interact. energy: -0.817 local terms energy: -147.525596 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -532.558970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.558970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.378816 (E_RNA) where: Base-Base interactions energy: -394.195 where: short stacking energy: -150.539 Base-Backbone interact. energy: 0.635 local terms energy: -139.818041 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -505.178149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.178149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.837144 (E_RNA) where: Base-Base interactions energy: -379.618 where: short stacking energy: -136.742 Base-Backbone interact. energy: 0.593 local terms energy: -127.812857 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -448.270974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.270974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.659939 (E_RNA) where: Base-Base interactions energy: -349.096 where: short stacking energy: -123.980 Base-Backbone interact. energy: 0.417 local terms energy: -111.980384 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 12.389 (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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -411.171478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.171478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.724461 (E_RNA) where: Base-Base interactions energy: -294.952 where: short stacking energy: -109.361 Base-Backbone interact. energy: -0.672 local terms energy: -122.101308 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -609.351550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.351550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.530541 (E_RNA) where: Base-Base interactions energy: -446.140 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.004 local terms energy: -163.386139 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -52.461 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: 122 Temperature: 0.950000 Total energy: -593.723063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.723063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.989674 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.004 local terms energy: -157.657703 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -553.243300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.243300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.927661 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.071 local terms energy: -139.676291 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -563.397781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.397781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.773663 (E_RNA) where: Base-Base interactions energy: -415.438 where: short stacking energy: -158.007 Base-Backbone interact. energy: 0.618 local terms energy: -148.953479 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -535.004182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.004182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033226 (E_RNA) where: Base-Base interactions energy: -397.747 where: short stacking energy: -149.471 Base-Backbone interact. energy: 1.003 local terms energy: -139.289878 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -40.321 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: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -546.435211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.435211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.927066 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.271 local terms energy: -148.548959 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -40.295 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: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -549.188286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.188286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.862132 (E_RNA) where: Base-Base interactions energy: -405.787 where: short stacking energy: -154.535 Base-Backbone interact. energy: 0.970 local terms energy: -145.045954 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -512.738383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.738383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.105536 (E_RNA) where: Base-Base interactions energy: -383.095 where: short stacking energy: -139.886 Base-Backbone interact. energy: 0.070 local terms energy: -136.080699 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -448.761519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.761519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.820039 (E_RNA) where: Base-Base interactions energy: -336.941 where: short stacking energy: -131.472 Base-Backbone interact. energy: 2.629 local terms energy: -126.508629 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 12.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -409.126568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.126568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.994696 (E_RNA) where: Base-Base interactions energy: -301.846 where: short stacking energy: -104.313 Base-Backbone interact. energy: 4.403 local terms energy: -117.551935 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -610.032633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.032633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.187172 (E_RNA) where: Base-Base interactions energy: -449.419 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.004 local terms energy: -160.764085 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -594.376736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.376736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.536565 (E_RNA) where: Base-Base interactions energy: -442.078 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.003 local terms energy: -152.455976 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -550.000550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.000550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.677387 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.359 local terms energy: -144.610925 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -572.594754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.594754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952698 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.622 local terms energy: -160.150293 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -551.944963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.944963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.357533 (E_RNA) where: Base-Base interactions energy: -402.780 where: short stacking energy: -146.104 Base-Backbone interact. energy: 0.017 local terms energy: -149.593730 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -548.389674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.389674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.817694 (E_RNA) where: Base-Base interactions energy: -403.867 where: short stacking energy: -148.634 Base-Backbone interact. energy: 0.394 local terms energy: -145.344819 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -535.237530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.237530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.004950 (E_RNA) where: Base-Base interactions energy: -398.881 where: short stacking energy: -147.793 Base-Backbone interact. energy: 0.617 local terms energy: -137.741437 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -39.856 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: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -506.999791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.999791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.123317 (E_RNA) where: Base-Base interactions energy: -373.800 where: short stacking energy: -141.252 Base-Backbone interact. energy: -0.028 local terms energy: -135.294830 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -38.757 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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -471.837269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.837269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.993570 (E_RNA) where: Base-Base interactions energy: -350.690 where: short stacking energy: -132.973 Base-Backbone interact. energy: -0.539 local terms energy: -132.764084 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 12.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -411.815358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.815358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.122418 (E_RNA) where: Base-Base interactions energy: -302.235 where: short stacking energy: -107.293 Base-Backbone interact. energy: 9.506 local terms energy: -125.394049 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -601.296538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.296538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.490774 (E_RNA) where: Base-Base interactions energy: -439.629 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.000 local terms energy: -162.844241 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -602.402746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.402746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.464217 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.003 local terms energy: -158.038220 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -581.044830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.044830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.451403 (E_RNA) where: Base-Base interactions energy: -431.292 where: short stacking energy: -163.778 Base-Backbone interact. energy: 0.659 local terms energy: -150.818202 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -537.401217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.401217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.135019 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -151.767 Base-Backbone interact. energy: 0.704 local terms energy: -144.358772 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -550.795984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.795984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135300 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -151.203 Base-Backbone interact. energy: 0.526 local terms energy: -144.796669 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -41.905 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -533.464927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.464927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.867797 (E_RNA) where: Base-Base interactions energy: -397.707 where: short stacking energy: -149.598 Base-Backbone interact. energy: 0.572 local terms energy: -136.732438 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -515.535161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.535161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.037263 (E_RNA) where: Base-Base interactions energy: -379.046 where: short stacking energy: -137.694 Base-Backbone interact. energy: 0.002 local terms energy: -136.993903 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -39.728 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -495.935756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.935756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.556753 (E_RNA) where: Base-Base interactions energy: -377.053 where: short stacking energy: -137.348 Base-Backbone interact. energy: 0.337 local terms energy: -120.841205 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -35.801 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: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -451.805714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.805714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.574044 (E_RNA) where: Base-Base interactions energy: -341.853 where: short stacking energy: -122.167 Base-Backbone interact. energy: 1.134 local terms energy: -123.855675 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 12.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -420.839927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.839927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.715091 (E_RNA) where: Base-Base interactions energy: -324.815 where: short stacking energy: -105.139 Base-Backbone interact. energy: 6.888 local terms energy: -104.788204 where: bonds (distance) C4'-P energy: -7.600 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -604.760451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.760451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.158490 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.002 local terms energy: -164.361296 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -607.825110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.825110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.082131 (E_RNA) where: Base-Base interactions energy: -444.539 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.002 local terms energy: -163.541291 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.239 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -582.775598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.057220 (E_RNA) where: Base-Base interactions energy: -423.630 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.166 local terms energy: -159.261245 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -43.770 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: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -548.295182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.295182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.573952 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -145.381 Base-Backbone interact. energy: 1.838 local terms energy: -152.331514 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -42.725 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: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -538.372329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.372329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.662853 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -148.321 Base-Backbone interact. energy: 2.916 local terms energy: -140.311177 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -522.889349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.889349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.118799 (E_RNA) where: Base-Base interactions energy: -387.300 where: short stacking energy: -142.293 Base-Backbone interact. energy: 1.054 local terms energy: -137.873501 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -513.432666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.432666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.088911 (E_RNA) where: Base-Base interactions energy: -375.724 where: short stacking energy: -134.030 Base-Backbone interact. energy: -1.708 local terms energy: -136.656811 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -463.596592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.596592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.193494 (E_RNA) where: Base-Base interactions energy: -340.090 where: short stacking energy: -131.161 Base-Backbone interact. energy: -0.048 local terms energy: -136.055679 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 12.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -494.738638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.738638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.616754 (E_RNA) where: Base-Base interactions energy: -358.826 where: short stacking energy: -135.750 Base-Backbone interact. energy: -0.436 local terms energy: -139.355438 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -399.076174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.076174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.733074 (E_RNA) where: Base-Base interactions energy: -286.824 where: short stacking energy: -104.958 Base-Backbone interact. energy: -0.987 local terms energy: -118.922248 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 7.657 (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: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -611.337569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.337569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.618054 (E_RNA) where: Base-Base interactions energy: -448.187 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.004 local terms energy: -163.427595 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.641 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: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -601.021602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.021602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.148813 (E_RNA) where: Base-Base interactions energy: -442.488 where: short stacking energy: -172.610 Base-Backbone interact. energy: -0.013 local terms energy: -158.647413 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.566 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: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -560.520398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.520398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.027771 (E_RNA) where: Base-Base interactions energy: -418.224 where: short stacking energy: -155.604 Base-Backbone interact. energy: 0.921 local terms energy: -143.724731 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -42.097 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -573.119743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.119743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.357689 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.284 local terms energy: -145.065586 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -506.720175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.720175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.047685 (E_RNA) where: Base-Base interactions energy: -371.898 where: short stacking energy: -133.156 Base-Backbone interact. energy: 3.028 local terms energy: -139.178086 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -541.130522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.130522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.478783 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.363 local terms energy: -147.245855 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -477.314519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.314519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.752762 (E_RNA) where: Base-Base interactions energy: -356.403 where: short stacking energy: -137.316 Base-Backbone interact. energy: -0.513 local terms energy: -132.836569 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 12.438 (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: 126 Temperature: 1.250000 Total energy: -504.808473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.808473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.094576 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -133.222 Base-Backbone interact. energy: 2.946 local terms energy: -125.019316 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -474.518625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.518625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.903414 (E_RNA) where: Base-Base interactions energy: -356.606 where: short stacking energy: -131.304 Base-Backbone interact. energy: -0.458 local terms energy: -119.839291 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -35.498 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: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -400.172578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.172578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.148442 (E_RNA) where: Base-Base interactions energy: -283.349 where: short stacking energy: -106.839 Base-Backbone interact. energy: -0.520 local terms energy: -121.279475 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -605.655493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.655493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.710117 (E_RNA) where: Base-Base interactions energy: -443.278 where: short stacking energy: -174.394 Base-Backbone interact. energy: -0.001 local terms energy: -162.431179 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -52.005 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -601.735829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.735829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941729 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.001 local terms energy: -163.834102 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -572.206989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.206989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.439762 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -160.666 Base-Backbone interact. energy: 0.183 local terms energy: -146.287758 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -42.340 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -566.147484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.877153 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.109 local terms energy: -148.588399 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -517.665967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.665967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.680436 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -138.865 Base-Backbone interact. energy: -0.019 local terms energy: -140.832855 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -41.048 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: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -536.824330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.824330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.617164 (E_RNA) where: Base-Base interactions energy: -399.699 where: short stacking energy: -142.671 Base-Backbone interact. energy: -0.091 local terms energy: -137.827153 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -491.560005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.560005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.084691 (E_RNA) where: Base-Base interactions energy: -369.093 where: short stacking energy: -145.482 Base-Backbone interact. energy: 0.666 local terms energy: -134.657589 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 11.525 (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: 127 Temperature: 1.250000 Total energy: -516.633555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.633555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.404804 (E_RNA) where: Base-Base interactions energy: -377.762 where: short stacking energy: -142.539 Base-Backbone interact. energy: 0.308 local terms energy: -139.951191 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -39.757 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -483.736241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.736241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.768235 (E_RNA) where: Base-Base interactions energy: -360.696 where: short stacking energy: -135.309 Base-Backbone interact. energy: -0.148 local terms energy: -124.923937 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -34.659 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: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -376.303336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.303336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.618696 (E_RNA) where: Base-Base interactions energy: -281.193 where: short stacking energy: -98.999 Base-Backbone interact. energy: -0.396 local terms energy: -100.029731 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 5.315 (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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -617.765438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.765438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.850369 (E_RNA) where: Base-Base interactions energy: -443.889 where: short stacking energy: -173.359 Base-Backbone interact. energy: -0.006 local terms energy: -173.954840 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -603.562626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.562626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.676885 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.001 local terms energy: -163.286107 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -573.608050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.062676 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -158.827 Base-Backbone interact. energy: 0.667 local terms energy: -157.209942 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -566.830852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.057824 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -155.122 Base-Backbone interact. energy: 0.308 local terms energy: -159.142792 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -43.919 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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -550.604070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.604070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.927405 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.011 local terms energy: -149.259027 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -522.141706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.141706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.619814 (E_RNA) where: Base-Base interactions energy: -397.332 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.377 local terms energy: -127.910437 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -524.972222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.972222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.202773 (E_RNA) where: Base-Base interactions energy: -384.817 where: short stacking energy: -143.910 Base-Backbone interact. energy: -1.623 local terms energy: -139.763069 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -42.315 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: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -479.148907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.148907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.023884 (E_RNA) where: Base-Base interactions energy: -354.803 where: short stacking energy: -130.563 Base-Backbone interact. energy: -1.336 local terms energy: -137.884217 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 14.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -480.452690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.452690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.903919 (E_RNA) where: Base-Base interactions energy: -347.919 where: short stacking energy: -128.193 Base-Backbone interact. energy: -0.372 local terms energy: -132.612310 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -37.347 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: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -402.191945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.191945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.096714 (E_RNA) where: Base-Base interactions energy: -285.472 where: short stacking energy: -117.305 Base-Backbone interact. energy: 3.129 local terms energy: -126.753689 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 6.905 (S_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: 129 Temperature: 0.900000 Total energy: -607.361193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.361193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.712250 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.264 local terms energy: -164.853354 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.138 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -601.113133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.113133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.340280 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.001 local terms energy: -158.641090 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -571.499865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.499865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.091262 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.076 local terms energy: -152.037035 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -580.356421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.356421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.574188 (E_RNA) where: Base-Base interactions energy: -425.090 where: short stacking energy: -160.023 Base-Backbone interact. energy: 1.273 local terms energy: -156.756684 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -42.303 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: 129 Temperature: 1.100000 Total energy: -549.402882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.220442 (E_RNA) where: Base-Base interactions energy: -413.084 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.103 local terms energy: -137.033261 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -521.804620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.804620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.545134 (E_RNA) where: Base-Base interactions energy: -390.529 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.313 local terms energy: -131.702678 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -518.752898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.752898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.321979 (E_RNA) where: Base-Base interactions energy: -387.907 where: short stacking energy: -145.871 Base-Backbone interact. energy: 2.334 local terms energy: -133.749669 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -40.240 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: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -478.364888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.364888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.989847 (E_RNA) where: Base-Base interactions energy: -347.002 where: short stacking energy: -127.758 Base-Backbone interact. energy: 0.294 local terms energy: -134.281721 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -455.984187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.984187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.107769 (E_RNA) where: Base-Base interactions energy: -343.761 where: short stacking energy: -121.194 Base-Backbone interact. energy: -0.198 local terms energy: -124.148178 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 12.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -409.172784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.172784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.029443 (E_RNA) where: Base-Base interactions energy: -291.549 where: short stacking energy: -109.253 Base-Backbone interact. energy: 3.152 local terms energy: -126.633090 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -606.131093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.131093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.370162 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -172.141 Base-Backbone interact. energy: -0.239 local terms energy: -162.772697 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -598.972388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542354 (E_RNA) where: Base-Base interactions energy: -438.285 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.002 local terms energy: -161.255241 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -51.147 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: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -575.805263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.805263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.927218 (E_RNA) where: Base-Base interactions energy: -424.100 where: short stacking energy: -164.849 Base-Backbone interact. energy: 0.039 local terms energy: -152.214758 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -569.740968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.121076 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.186 local terms energy: -153.669600 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -528.253453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.253453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.808222 (E_RNA) where: Base-Base interactions energy: -390.210 where: short stacking energy: -138.531 Base-Backbone interact. energy: 0.417 local terms energy: -139.014802 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -530.234133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.234133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.808978 (E_RNA) where: Base-Base interactions energy: -397.500 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.045 local terms energy: -133.264193 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -539.237314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.237314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.712002 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -155.275 Base-Backbone interact. energy: -1.804 local terms energy: -140.862455 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -39.997 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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -502.392407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.392407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227366 (E_RNA) where: Base-Base interactions energy: -373.094 where: short stacking energy: -140.061 Base-Backbone interact. energy: 0.331 local terms energy: -131.463780 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -471.734241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.734241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.190587 (E_RNA) where: Base-Base interactions energy: -348.333 where: short stacking energy: -128.053 Base-Backbone interact. energy: -0.468 local terms energy: -135.540618 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 12.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -391.180840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.180840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.930636 (E_RNA) where: Base-Base interactions energy: -282.289 where: short stacking energy: -99.865 Base-Backbone interact. energy: -2.805 local terms energy: -114.836635 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 8.750 (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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -611.508268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.508268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.756035 (E_RNA) where: Base-Base interactions energy: -448.719 where: short stacking energy: -173.596 Base-Backbone interact. energy: -0.001 local terms energy: -163.036395 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -600.882716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.965726 (E_RNA) where: Base-Base interactions energy: -447.345 where: short stacking energy: -174.533 Base-Backbone interact. energy: -0.001 local terms energy: -153.619726 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -50.133 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: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -575.713577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.713577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.218688 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.422 local terms energy: -156.243496 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -570.201861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.201861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.320206 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.017 local terms energy: -153.406170 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -528.712958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.745662 (E_RNA) where: Base-Base interactions energy: -390.670 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.229 local terms energy: -138.846500 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -41.131 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: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -539.564363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.564363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.674980 (E_RNA) where: Base-Base interactions energy: -397.426 where: short stacking energy: -148.723 Base-Backbone interact. energy: 0.192 local terms energy: -142.441527 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -520.596868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.596868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.592160 (E_RNA) where: Base-Base interactions energy: -378.984 where: short stacking energy: -139.114 Base-Backbone interact. energy: -0.024 local terms energy: -142.584319 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -494.049235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.049235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.669022 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -135.555 Base-Backbone interact. energy: 2.489 local terms energy: -132.465136 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -461.335242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.335242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.887199 (E_RNA) where: Base-Base interactions energy: -353.037 where: short stacking energy: -128.685 Base-Backbone interact. energy: -1.152 local terms energy: -122.697594 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 15.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -383.120541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.120541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.887670 (E_RNA) where: Base-Base interactions energy: -271.456 where: short stacking energy: -93.262 Base-Backbone interact. energy: -0.294 local terms energy: -118.137172 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -601.134584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.134584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.272596 (E_RNA) where: Base-Base interactions energy: -443.636 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.005 local terms energy: -157.631840 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -598.082893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.082893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.187000 (E_RNA) where: Base-Base interactions energy: -442.759 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.001 local terms energy: -155.427777 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -50.195 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: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -574.867626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.867626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.414784 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.813 local terms energy: -144.762143 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -572.475552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.475552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.607159 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -155.873 Base-Backbone interact. energy: 0.768 local terms energy: -157.104030 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -536.095671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.095671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.563731 (E_RNA) where: Base-Base interactions energy: -392.519 where: short stacking energy: -146.000 Base-Backbone interact. energy: 2.961 local terms energy: -148.006170 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -519.562502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.562502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.166263 (E_RNA) where: Base-Base interactions energy: -387.348 where: short stacking energy: -144.560 Base-Backbone interact. energy: 0.839 local terms energy: -133.656900 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -528.471397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.471397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.965868 (E_RNA) where: Base-Base interactions energy: -399.376 where: short stacking energy: -144.844 Base-Backbone interact. energy: -0.232 local terms energy: -129.357828 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -39.734 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: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -486.193425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.193425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.574368 (E_RNA) where: Base-Base interactions energy: -367.261 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.207 local terms energy: -119.106425 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -459.291735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.291735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.297927 (E_RNA) where: Base-Base interactions energy: -351.294 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.236 local terms energy: -126.587014 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 16.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.818 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -405.052899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.052899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.609507 (E_RNA) where: Base-Base interactions energy: -313.632 where: short stacking energy: -111.399 Base-Backbone interact. energy: 0.899 local terms energy: -99.876630 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -611.883752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.883752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.909711 (E_RNA) where: Base-Base interactions energy: -448.519 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.001 local terms energy: -163.389424 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -577.099800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.099800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.225770 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -165.317 Base-Backbone interact. energy: 0.546 local terms energy: -151.109239 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -596.164954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.164954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192727 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.001 local terms energy: -158.987866 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -562.678948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.678948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117464 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.030 local terms energy: -141.402032 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -41.377 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -525.228899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.228899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.883509 (E_RNA) where: Base-Base interactions energy: -379.504 where: short stacking energy: -146.000 Base-Backbone interact. energy: 0.113 local terms energy: -146.492932 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -545.679235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.679235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.965944 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.420 local terms energy: -135.470059 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -43.122 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -508.344925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.344925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.182150 (E_RNA) where: Base-Base interactions energy: -382.117 where: short stacking energy: -141.432 Base-Backbone interact. energy: 0.330 local terms energy: -127.395009 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -464.892577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.892577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.761785 (E_RNA) where: Base-Base interactions energy: -346.330 where: short stacking energy: -134.131 Base-Backbone interact. energy: -1.574 local terms energy: -129.857785 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 12.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -476.559988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.559988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.427687 (E_RNA) where: Base-Base interactions energy: -357.482 where: short stacking energy: -129.753 Base-Backbone interact. energy: -0.243 local terms energy: -121.702269 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -34.490 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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -403.754707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.754707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.485155 (E_RNA) where: Base-Base interactions energy: -316.163 where: short stacking energy: -114.655 Base-Backbone interact. energy: 3.152 local terms energy: -94.474583 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -24.036 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -584.047503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.047503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.380472 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.113 local terms energy: -156.462434 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -45.087 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: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -602.221629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.660195 (E_RNA) where: Base-Base interactions energy: -438.119 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.001 local terms energy: -164.540571 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -591.867441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.867441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.069919 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.001 local terms energy: -152.853355 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -569.355092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.355092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.511053 (E_RNA) where: Base-Base interactions energy: -415.092 where: short stacking energy: -158.006 Base-Backbone interact. energy: 0.829 local terms energy: -155.247613 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -560.208545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.208545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.416557 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.366 local terms energy: -149.347187 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -525.814305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.814305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.486769 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -142.126 Base-Backbone interact. energy: 0.753 local terms energy: -139.882837 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -512.603527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.603527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.436488 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -143.659 Base-Backbone interact. energy: 0.275 local terms energy: -121.536071 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -466.903251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.903251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.105969 (E_RNA) where: Base-Base interactions energy: -361.344 where: short stacking energy: -130.851 Base-Backbone interact. energy: -0.120 local terms energy: -116.641680 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 11.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -485.225857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.225857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.992448 (E_RNA) where: Base-Base interactions energy: -364.742 where: short stacking energy: -137.639 Base-Backbone interact. energy: 0.748 local terms energy: -122.999052 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -383.272849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.272849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.389228 (E_RNA) where: Base-Base interactions energy: -287.217 where: short stacking energy: -103.992 Base-Backbone interact. energy: -0.296 local terms energy: -102.876457 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 7.116 (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: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -583.365423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.365423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.777667 (E_RNA) where: Base-Base interactions energy: -426.426 where: short stacking energy: -159.094 Base-Backbone interact. energy: 1.802 local terms energy: -159.153961 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -597.950256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.950256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166632 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.361 local terms energy: -161.466009 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -598.994186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.994186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.253012 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.042 local terms energy: -161.976695 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -569.605076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.605076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764849 (E_RNA) where: Base-Base interactions energy: -421.689 where: short stacking energy: -157.750 Base-Backbone interact. energy: 1.404 local terms energy: -149.480011 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -44.784 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: 135 Temperature: 1.100000 Total energy: -563.241572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.241572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.590542 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -152.788 Base-Backbone interact. energy: 0.256 local terms energy: -157.767031 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -518.130098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.130098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.886495 (E_RNA) where: Base-Base interactions energy: -391.376 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.047 local terms energy: -128.463668 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -39.819 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: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -527.233364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.233364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.088562 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -148.542 Base-Backbone interact. energy: 4.364 local terms energy: -140.747670 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -489.805644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.805644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.116088 (E_RNA) where: Base-Base interactions energy: -376.494 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.428 local terms energy: -128.414336 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 12.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -494.485458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.485458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.946503 (E_RNA) where: Base-Base interactions energy: -377.050 where: short stacking energy: -141.898 Base-Backbone interact. energy: 6.324 local terms energy: -125.220168 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -405.139381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.139381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.138460 (E_RNA) where: Base-Base interactions energy: -303.670 where: short stacking energy: -108.196 Base-Backbone interact. energy: 0.277 local terms energy: -105.745373 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -21.770 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: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -609.524693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.524693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.618752 (E_RNA) where: Base-Base interactions energy: -441.415 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.000 local terms energy: -168.202799 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -578.262475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.262475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410824 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.032 local terms energy: -158.677469 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -600.528612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.528612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.916937 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.000 local terms energy: -166.600697 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -556.458174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.458174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.682987 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.121 local terms energy: -140.531054 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -556.737957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.737957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762087 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -156.622 Base-Backbone interact. energy: 1.163 local terms energy: -136.884232 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -42.888 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: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -518.400101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.400101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.105268 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -144.437 Base-Backbone interact. energy: 0.009 local terms energy: -136.135615 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -36.296 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: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -525.554214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.554214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.672159 (E_RNA) where: Base-Base interactions energy: -395.984 where: short stacking energy: -146.378 Base-Backbone interact. energy: 0.689 local terms energy: -131.376439 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -38.071 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -467.384387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.384387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.683812 (E_RNA) where: Base-Base interactions energy: -368.183 where: short stacking energy: -142.095 Base-Backbone interact. energy: 4.860 local terms energy: -117.799006 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 12.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -488.613474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.613474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.415352 (E_RNA) where: Base-Base interactions energy: -364.245 where: short stacking energy: -138.291 Base-Backbone interact. energy: 2.804 local terms energy: -127.973927 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -399.149232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.149232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.009540 (E_RNA) where: Base-Base interactions energy: -298.230 where: short stacking energy: -106.087 Base-Backbone interact. energy: 0.348 local terms energy: -108.126926 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -618.968010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.968010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.072979 (E_RNA) where: Base-Base interactions energy: -445.953 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.001 local terms energy: -173.118675 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -52.729 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: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -597.728730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.132062 (E_RNA) where: Base-Base interactions energy: -434.703 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.000 local terms energy: -163.429042 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.172 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -579.513279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.460014 (E_RNA) where: Base-Base interactions energy: -424.999 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.743 local terms energy: -154.718301 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -562.226760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.226760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.062306 (E_RNA) where: Base-Base interactions energy: -425.849 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.238 local terms energy: -136.975468 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -558.969722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.969722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.513907 (E_RNA) where: Base-Base interactions energy: -414.248 where: short stacking energy: -158.694 Base-Backbone interact. energy: 2.702 local terms energy: -147.968373 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -520.260039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.260039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.774349 (E_RNA) where: Base-Base interactions energy: -382.164 where: short stacking energy: -143.671 Base-Backbone interact. energy: 0.931 local terms energy: -141.541221 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 2.514 (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: 137 Temperature: 1.200000 Total energy: -516.456788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.456788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.997028 (E_RNA) where: Base-Base interactions energy: -373.675 where: short stacking energy: -147.330 Base-Backbone interact. energy: 0.863 local terms energy: -147.185777 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -505.608995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.608995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.485979 (E_RNA) where: Base-Base interactions energy: -379.483 where: short stacking energy: -142.770 Base-Backbone interact. energy: 0.295 local terms energy: -128.298123 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -487.299698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.299698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.235724 (E_RNA) where: Base-Base interactions energy: -368.791 where: short stacking energy: -137.348 Base-Backbone interact. energy: 1.761 local terms energy: -134.204863 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 13.936 (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: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -387.520994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.520994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.858750 (E_RNA) where: Base-Base interactions energy: -297.317 where: short stacking energy: -100.570 Base-Backbone interact. energy: -0.000 local terms energy: -98.541323 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -601.061974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408033 (E_RNA) where: Base-Base interactions energy: -442.354 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.001 local terms energy: -159.052743 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -610.641514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.641514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.873705 (E_RNA) where: Base-Base interactions energy: -446.803 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.281 local terms energy: -163.790056 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -563.149258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.149258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.345953 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.083 local terms energy: -149.061659 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -559.961143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.961143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.638003 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.444 local terms energy: -147.403810 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -42.885 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -570.575885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.575885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114787 (E_RNA) where: Base-Base interactions energy: -423.060 where: short stacking energy: -157.804 Base-Backbone interact. energy: 0.221 local terms energy: -148.275456 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -516.318640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.318640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.048772 (E_RNA) where: Base-Base interactions energy: -381.007 where: short stacking energy: -133.045 Base-Backbone interact. energy: -1.361 local terms energy: -141.681104 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 7.730 (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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -500.628654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.628654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.196055 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -138.141 Base-Backbone interact. energy: -0.333 local terms energy: -120.758583 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -35.173 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: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -499.674616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.674616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.171637 (E_RNA) where: Base-Base interactions energy: -366.624 where: short stacking energy: -142.350 Base-Backbone interact. energy: 1.606 local terms energy: -140.153146 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -452.932224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.932224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.478084 (E_RNA) where: Base-Base interactions energy: -347.488 where: short stacking energy: -134.703 Base-Backbone interact. energy: 0.505 local terms energy: -119.495813 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 13.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -402.295399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.295399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.274312 (E_RNA) where: Base-Base interactions energy: -293.012 where: short stacking energy: -97.023 Base-Backbone interact. energy: 3.089 local terms energy: -119.351217 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -611.034421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.034421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.291973 (E_RNA) where: Base-Base interactions energy: -441.892 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.050 local terms energy: -169.350127 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.729 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: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -607.411120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.411120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.445269 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -167.824 Base-Backbone interact. energy: 1.088 local terms energy: -168.764232 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -566.771363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.771363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.936076 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -158.122 Base-Backbone interact. energy: 0.329 local terms energy: -147.895141 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -42.772 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: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -571.188693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.188693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.430549 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -154.902 Base-Backbone interact. energy: 1.856 local terms energy: -154.814687 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -555.984315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.984315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.456715 (E_RNA) where: Base-Base interactions energy: -408.483 where: short stacking energy: -158.520 Base-Backbone interact. energy: 0.843 local terms energy: -148.816600 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -509.695220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.695220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943529 (E_RNA) where: Base-Base interactions energy: -378.413 where: short stacking energy: -143.158 Base-Backbone interact. energy: -1.390 local terms energy: -134.140640 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -37.203 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -498.631443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.631443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.254759 (E_RNA) where: Base-Base interactions energy: -366.397 where: short stacking energy: -137.435 Base-Backbone interact. energy: 1.859 local terms energy: -135.716910 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -502.126638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.126638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.831960 (E_RNA) where: Base-Base interactions energy: -378.422 where: short stacking energy: -144.938 Base-Backbone interact. energy: 1.483 local terms energy: -126.892981 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -436.011886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.011886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.655211 (E_RNA) where: Base-Base interactions energy: -346.142 where: short stacking energy: -133.281 Base-Backbone interact. energy: 1.381 local terms energy: -101.894590 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -379.908156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.908156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.746018 (E_RNA) where: Base-Base interactions energy: -284.353 where: short stacking energy: -96.030 Base-Backbone interact. energy: 0.141 local terms energy: -105.534389 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 9.838 (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: 140 Temperature: 0.900000 Total energy: -612.456181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.555250 (E_RNA) where: Base-Base interactions energy: -447.037 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.000 local terms energy: -165.518138 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.799 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: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -596.268672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.268672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.338370 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.043 local terms energy: -162.307435 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -577.117428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.117428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473028 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -163.612 Base-Backbone interact. energy: 0.048 local terms energy: -149.055792 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -567.518845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.518845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.890670 (E_RNA) where: Base-Base interactions energy: -423.107 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.268 local terms energy: -144.515163 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -562.919046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221202 (E_RNA) where: Base-Base interactions energy: -414.445 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.126 local terms energy: -148.650069 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -532.399981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.399981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.551589 (E_RNA) where: Base-Base interactions energy: -400.701 where: short stacking energy: -145.253 Base-Backbone interact. energy: 1.728 local terms energy: -133.578931 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -507.258298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.258298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.360315 (E_RNA) where: Base-Base interactions energy: -368.946 where: short stacking energy: -139.024 Base-Backbone interact. energy: 2.141 local terms energy: -142.554988 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -497.351204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.351204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.910594 (E_RNA) where: Base-Base interactions energy: -370.897 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.688 local terms energy: -128.326134 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 2.559 (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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -451.437869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.437869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.161868 (E_RNA) where: Base-Base interactions energy: -333.915 where: short stacking energy: -119.216 Base-Backbone interact. energy: 0.547 local terms energy: -131.032421 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 12.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -375.447169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.447169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.513932 (E_RNA) where: Base-Base interactions energy: -267.783 where: short stacking energy: -94.512 Base-Backbone interact. energy: 1.460 local terms energy: -115.190695 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -608.975922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.975922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.075876 (E_RNA) where: Base-Base interactions energy: -434.689 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.001 local terms energy: -174.386387 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.715 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: 141 Temperature: 0.950000 Total energy: -598.418075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.418075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555632 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.001 local terms energy: -160.299368 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -572.920293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.920293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.142389 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.279 local terms energy: -154.810231 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -43.673 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: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -573.703631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.703631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.740673 (E_RNA) where: Base-Base interactions energy: -421.559 where: short stacking energy: -160.528 Base-Backbone interact. energy: 1.144 local terms energy: -153.326065 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -44.098 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: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -540.029397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.029397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.898662 (E_RNA) where: Base-Base interactions energy: -397.290 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.082 local terms energy: -143.526958 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -509.712346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.712346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.425518 (E_RNA) where: Base-Base interactions energy: -374.998 where: short stacking energy: -137.498 Base-Backbone interact. energy: -0.660 local terms energy: -136.767995 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -527.098942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.098942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.238716 (E_RNA) where: Base-Base interactions energy: -392.851 where: short stacking energy: -149.297 Base-Backbone interact. energy: 1.877 local terms energy: -137.265070 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -41.376 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: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -503.770893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.770893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.288531 (E_RNA) where: Base-Base interactions energy: -366.008 where: short stacking energy: -137.187 Base-Backbone interact. energy: 0.016 local terms energy: -140.296837 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -36.467 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: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -452.955511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.955511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.881996 (E_RNA) where: Base-Base interactions energy: -337.082 where: short stacking energy: -125.200 Base-Backbone interact. energy: -0.594 local terms energy: -126.205614 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 10.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -392.525513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.525513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.421070 (E_RNA) where: Base-Base interactions energy: -295.921 where: short stacking energy: -109.122 Base-Backbone interact. energy: 1.010 local terms energy: -107.510285 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 9.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -607.795104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.795104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.946199 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.001 local terms energy: -168.578801 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -605.038017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.038017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.284233 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.000 local terms energy: -163.252871 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -52.397 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -573.711014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.711014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.210692 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -162.810 Base-Backbone interact. energy: 0.363 local terms energy: -149.157976 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -566.265709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.265709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.332686 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.055 local terms energy: -146.191587 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -512.058757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.058757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.683880 (E_RNA) where: Base-Base interactions energy: -374.335 where: short stacking energy: -139.996 Base-Backbone interact. energy: 0.194 local terms energy: -140.542534 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 2.625 (S_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: 142 Temperature: 1.150000 Total energy: -542.770058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.770058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.595006 (E_RNA) where: Base-Base interactions energy: -409.273 where: short stacking energy: -157.670 Base-Backbone interact. energy: 2.444 local terms energy: -136.766104 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -508.003667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.003667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.242066 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.103 local terms energy: -129.617733 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -513.562043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.562043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.344721 (E_RNA) where: Base-Base interactions energy: -372.224 where: short stacking energy: -142.879 Base-Backbone interact. energy: -0.543 local terms energy: -141.578120 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -41.498 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -465.954524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.954524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.308987 (E_RNA) where: Base-Base interactions energy: -346.054 where: short stacking energy: -138.235 Base-Backbone interact. energy: 2.458 local terms energy: -133.713140 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 11.354 (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: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -368.437656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.437656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.897181 (E_RNA) where: Base-Base interactions energy: -280.182 where: short stacking energy: -107.229 Base-Backbone interact. energy: 0.907 local terms energy: -101.622648 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 12.460 (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: 143 Temperature: 0.900000 Total energy: -606.115281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.115281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359855 (E_RNA) where: Base-Base interactions energy: -442.248 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.003 local terms energy: -165.651804 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -612.079436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.079436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.252952 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.211 local terms energy: -170.256159 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -49.954 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -572.383751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.383751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.923504 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -156.749 Base-Backbone interact. energy: 0.524 local terms energy: -156.391967 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -45.198 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: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -568.011589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.011589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.827001 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.231 local terms energy: -149.575558 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -508.600642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.600642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.661928 (E_RNA) where: Base-Base interactions energy: -373.490 where: short stacking energy: -143.852 Base-Backbone interact. energy: 0.321 local terms energy: -140.492938 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -548.835820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.835820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.206357 (E_RNA) where: Base-Base interactions energy: -398.515 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.301 local terms energy: -150.390441 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -43.196 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -506.330552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.330552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.659114 (E_RNA) where: Base-Base interactions energy: -374.179 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.152 local terms energy: -134.327913 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -38.463 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -456.003657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.003657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.123108 (E_RNA) where: Base-Base interactions energy: -355.273 where: short stacking energy: -128.120 Base-Backbone interact. energy: -2.812 local terms energy: -112.038295 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -34.058 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -519.125209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.125209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.793792 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -142.886 Base-Backbone interact. energy: -0.799 local terms energy: -127.947318 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -37.999 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: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -363.428518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.428518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.757555 (E_RNA) where: Base-Base interactions energy: -267.945 where: short stacking energy: -97.078 Base-Backbone interact. energy: 4.021 local terms energy: -110.833420 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 11.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -609.295010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.295010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.384482 (E_RNA) where: Base-Base interactions energy: -450.777 where: short stacking energy: -173.974 Base-Backbone interact. energy: -0.001 local terms energy: -158.606054 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -52.404 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: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -599.739789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.430505 (E_RNA) where: Base-Base interactions energy: -437.979 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.005 local terms energy: -162.810487 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -575.505929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.505929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.665130 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.186 local terms energy: -151.932248 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -44.628 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -569.236918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.236918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.517556 (E_RNA) where: Base-Base interactions energy: -411.588 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.846 local terms energy: -157.082791 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -44.729 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: 144 Temperature: 1.100000 Total energy: -562.767025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.767025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.854769 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -155.610 Base-Backbone interact. energy: 0.103 local terms energy: -137.718569 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -44.509 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: 144 Temperature: 1.150000 Total energy: -517.821559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.821559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.627475 (E_RNA) where: Base-Base interactions energy: -383.003 where: short stacking energy: -143.780 Base-Backbone interact. energy: -0.006 local terms energy: -137.618284 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -504.544899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.544899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.241394 (E_RNA) where: Base-Base interactions energy: -368.210 where: short stacking energy: -139.333 Base-Backbone interact. energy: -1.097 local terms energy: -139.934582 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -474.434794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.434794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.486641 (E_RNA) where: Base-Base interactions energy: -351.495 where: short stacking energy: -132.102 Base-Backbone interact. energy: -0.063 local terms energy: -133.929251 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 11.052 (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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -473.693511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.693511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.531560 (E_RNA) where: Base-Base interactions energy: -368.338 where: short stacking energy: -132.103 Base-Backbone interact. energy: -0.132 local terms energy: -112.061531 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -338.590671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.590671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.450797 (E_RNA) where: Base-Base interactions energy: -246.784 where: short stacking energy: -83.222 Base-Backbone interact. energy: -0.601 local terms energy: -101.071919 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -610.128227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.128227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.148866 (E_RNA) where: Base-Base interactions energy: -441.523 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.043 local terms energy: -168.582196 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -52.892 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -601.608159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.608159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.838805 (E_RNA) where: Base-Base interactions energy: -437.213 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.290 local terms energy: -164.978981 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -564.914269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.914269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.330773 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -155.274 Base-Backbone interact. energy: 0.210 local terms energy: -155.443446 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -564.529685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.529685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.235777 (E_RNA) where: Base-Base interactions energy: -404.617 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.657 local terms energy: -159.961943 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -564.258501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.454450 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -154.951 Base-Backbone interact. energy: 1.080 local terms energy: -154.349264 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -42.224 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -506.239931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.239931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.622608 (E_RNA) where: Base-Base interactions energy: -379.090 where: short stacking energy: -144.778 Base-Backbone interact. energy: 0.149 local terms energy: -128.682228 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -515.939696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.939696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.941068 (E_RNA) where: Base-Base interactions energy: -379.249 where: short stacking energy: -139.990 Base-Backbone interact. energy: 1.495 local terms energy: -140.187581 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -39.129 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: 145 Temperature: 1.250000 Total energy: -516.081676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.081676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.330161 (E_RNA) where: Base-Base interactions energy: -389.512 where: short stacking energy: -142.743 Base-Backbone interact. energy: 3.256 local terms energy: -130.073953 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -38.597 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: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -455.879706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.879706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.993824 (E_RNA) where: Base-Base interactions energy: -342.677 where: short stacking energy: -127.460 Base-Backbone interact. energy: -1.953 local terms energy: -125.363199 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 14.114 (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: -315.378430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.378430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.327455 (E_RNA) where: Base-Base interactions energy: -218.152 where: short stacking energy: -89.736 Base-Backbone interact. energy: -0.698 local terms energy: -117.477091 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 20.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -611.457008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.457008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.638304 (E_RNA) where: Base-Base interactions energy: -445.733 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.001 local terms energy: -165.905004 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.944 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -597.965421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.965421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.120990 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.124 local terms energy: -159.378529 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -580.772154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.772154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988118 (E_RNA) where: Base-Base interactions energy: -429.470 where: short stacking energy: -163.364 Base-Backbone interact. energy: 0.277 local terms energy: -151.795119 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -566.607613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.607613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.109844 (E_RNA) where: Base-Base interactions energy: -408.213 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.170 local terms energy: -158.911562 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -555.508154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.508154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.562853 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.214 local terms energy: -137.924490 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -506.263643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.263643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.954818 (E_RNA) where: Base-Base interactions energy: -368.827 where: short stacking energy: -135.725 Base-Backbone interact. energy: 0.104 local terms energy: -139.232197 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -500.573028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.573028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.365392 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -137.292 Base-Backbone interact. energy: 3.318 local terms energy: -130.889872 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -523.656071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.656071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.996405 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -138.797 Base-Backbone interact. energy: 1.313 local terms energy: -135.087128 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -488.101940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.101940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.635403 (E_RNA) where: Base-Base interactions energy: -372.384 where: short stacking energy: -139.530 Base-Backbone interact. energy: 2.386 local terms energy: -128.637247 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 10.533 (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: 146 Temperature: 1.350000 Total energy: -393.971525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.971525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.849617 (E_RNA) where: Base-Base interactions energy: -290.638 where: short stacking energy: -109.483 Base-Backbone interact. energy: 1.194 local terms energy: -115.405733 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 10.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -612.298589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.298589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533766 (E_RNA) where: Base-Base interactions energy: -447.980 where: short stacking energy: -177.815 Base-Backbone interact. energy: -0.123 local terms energy: -164.431329 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -49.346 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -588.013038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.013038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187307 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -161.417 Base-Backbone interact. energy: 0.044 local terms energy: -158.403732 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -43.789 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: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -594.058977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.058977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.478601 (E_RNA) where: Base-Base interactions energy: -434.870 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.001 local terms energy: -159.607787 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -569.576529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.576529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962874 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.092 local terms energy: -156.065382 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -42.810 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: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -565.042587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.042587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186065 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -160.861 Base-Backbone interact. energy: 0.092 local terms energy: -142.454280 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -521.197093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.197093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.410371 (E_RNA) where: Base-Base interactions energy: -384.953 where: short stacking energy: -139.592 Base-Backbone interact. energy: 3.281 local terms energy: -140.738288 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -42.342 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: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -500.343915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.343915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.126405 (E_RNA) where: Base-Base interactions energy: -363.865 where: short stacking energy: -142.462 Base-Backbone interact. energy: -0.330 local terms energy: -137.931028 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -493.617762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.617762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.679512 (E_RNA) where: Base-Base interactions energy: -363.447 where: short stacking energy: -141.232 Base-Backbone interact. energy: -0.607 local terms energy: -140.625748 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 11.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -492.540675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.540675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.895389 (E_RNA) where: Base-Base interactions energy: -365.207 where: short stacking energy: -134.227 Base-Backbone interact. energy: -0.103 local terms energy: -131.585331 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -372.529323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.529323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.276933 (E_RNA) where: Base-Base interactions energy: -282.551 where: short stacking energy: -101.666 Base-Backbone interact. energy: 1.219 local terms energy: -96.944778 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -611.181321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.181321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.428110 (E_RNA) where: Base-Base interactions energy: -443.275 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.216 local terms energy: -167.937317 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -50.873 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: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -578.108438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.108438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.531377 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.038 local terms energy: -151.407217 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -589.507874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.507874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.620939 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.024 local terms energy: -157.065905 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -560.206006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.614499 (E_RNA) where: Base-Base interactions energy: -414.732 where: short stacking energy: -155.631 Base-Backbone interact. energy: 3.160 local terms energy: -149.042013 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -41.188 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: 148 Temperature: 1.100000 Total energy: -554.892387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.892387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.685722 (E_RNA) where: Base-Base interactions energy: -417.315 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.109 local terms energy: -138.261638 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -531.770782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.770782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.544006 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -141.474 Base-Backbone interact. energy: -1.426 local terms energy: -145.028210 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -496.181177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.181177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.827293 (E_RNA) where: Base-Base interactions energy: -375.684 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.094 local terms energy: -123.048693 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -477.719716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.719716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.070048 (E_RNA) where: Base-Base interactions energy: -366.524 where: short stacking energy: -137.880 Base-Backbone interact. energy: 0.274 local terms energy: -121.819599 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 10.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -502.285371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.285371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.102898 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -143.226 Base-Backbone interact. energy: 0.733 local terms energy: -127.352758 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -37.486 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: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -350.747388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.747388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.358848 (E_RNA) where: Base-Base interactions energy: -263.482 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.414 local terms energy: -92.462783 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -607.441085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.441085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.633611 (E_RNA) where: Base-Base interactions energy: -450.290 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.003 local terms energy: -157.340895 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -50.204 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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -606.252957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.252957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.563267 (E_RNA) where: Base-Base interactions energy: -436.107 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.003 local terms energy: -171.005072 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -581.259329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.259329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.472369 (E_RNA) where: Base-Base interactions energy: -429.850 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.476 local terms energy: -151.146419 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -565.835553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.835553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.003815 (E_RNA) where: Base-Base interactions energy: -414.788 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.060 local terms energy: -151.156446 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -45.483 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: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -567.375119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.630605 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.042 local terms energy: -135.583657 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -43.816 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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -503.288947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.288947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.815696 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.008 local terms energy: -126.764751 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -509.079796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.079796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.495450 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -142.071 Base-Backbone interact. energy: 0.201 local terms energy: -132.095231 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -502.885933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.885933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.817851 (E_RNA) where: Base-Base interactions energy: -372.945 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.452 local terms energy: -132.421199 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -469.442954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.442954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.947700 (E_RNA) where: Base-Base interactions energy: -357.230 where: short stacking energy: -130.594 Base-Backbone interact. energy: 1.382 local terms energy: -124.099839 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 10.505 (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: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -371.702254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.702254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.438318 (E_RNA) where: Base-Base interactions energy: -276.443 where: short stacking energy: -104.259 Base-Backbone interact. energy: -0.519 local terms energy: -106.476330 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 11.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -608.388539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.388539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.651886 (E_RNA) where: Base-Base interactions energy: -442.048 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.001 local terms energy: -166.974673 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -607.119279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.119279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.417801 (E_RNA) where: Base-Base interactions energy: -441.429 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.000 local terms energy: -165.988173 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.906 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -581.136819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.136819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.870649 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.103 local terms energy: -151.274645 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -563.193177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.193177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.590479 (E_RNA) where: Base-Base interactions energy: -404.035 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.037 local terms energy: -159.518842 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -547.047219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.047219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.443502 (E_RNA) where: Base-Base interactions energy: -405.485 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.108 local terms energy: -142.850546 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -519.390600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.390600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.369171 (E_RNA) where: Base-Base interactions energy: -369.872 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.048 local terms energy: -151.449003 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -518.119602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.119602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.627250 (E_RNA) where: Base-Base interactions energy: -385.086 where: short stacking energy: -147.858 Base-Backbone interact. energy: 3.860 local terms energy: -137.401198 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -42.473 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: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -516.510575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.510575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.813461 (E_RNA) where: Base-Base interactions energy: -390.170 where: short stacking energy: -142.552 Base-Backbone interact. energy: 0.892 local terms energy: -127.535021 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -39.902 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: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -471.236508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.236508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.541983 (E_RNA) where: Base-Base interactions energy: -341.783 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.634 local terms energy: -141.125580 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 12.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -407.924503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.924503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.967230 (E_RNA) where: Base-Base interactions energy: -293.519 where: short stacking energy: -104.569 Base-Backbone interact. energy: -0.384 local terms energy: -118.064086 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -608.537822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.537822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.638896 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.001 local terms energy: -167.546750 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -606.504152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.504152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026978 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.239 local terms energy: -167.083177 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -568.571501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.672169 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -158.470 Base-Backbone interact. energy: 0.562 local terms energy: -150.546808 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -565.992599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.992599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.307776 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.090 local terms energy: -153.676326 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -557.582122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.582122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.043124 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.737 local terms energy: -137.897684 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -532.532117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.532117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.647785 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -149.305 Base-Backbone interact. energy: 1.032 local terms energy: -140.457377 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -514.386918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.386918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.015647 (E_RNA) where: Base-Base interactions energy: -368.659 where: short stacking energy: -135.534 Base-Backbone interact. energy: -0.350 local terms energy: -146.006750 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -518.415350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.415350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.254860 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -144.028 Base-Backbone interact. energy: 3.077 local terms energy: -141.333884 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -37.477 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: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -473.510715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.510715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.285946 (E_RNA) where: Base-Base interactions energy: -352.856 where: short stacking energy: -134.479 Base-Backbone interact. energy: 3.621 local terms energy: -139.050379 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 14.775 (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: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -460.645193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.645193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.132680 (E_RNA) where: Base-Base interactions energy: -349.127 where: short stacking energy: -127.212 Base-Backbone interact. energy: -0.650 local terms energy: -115.355398 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -619.540899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.540899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.668825 (E_RNA) where: Base-Base interactions energy: -445.796 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.002 local terms energy: -173.870303 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -51.241 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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -605.736018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.736018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.928269 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.210 local terms energy: -168.517286 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -567.689597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.689597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999922 (E_RNA) where: Base-Base interactions energy: -423.579 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.189 local terms energy: -144.232221 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -551.022278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.022278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.212386 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.054 local terms energy: -140.141209 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -40.921 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: 152 Temperature: 1.100000 Total energy: -541.286465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.286465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.680570 (E_RNA) where: Base-Base interactions energy: -398.419 where: short stacking energy: -149.933 Base-Backbone interact. energy: 0.451 local terms energy: -143.712592 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -549.737722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.737722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027571 (E_RNA) where: Base-Base interactions energy: -415.544 where: short stacking energy: -150.180 Base-Backbone interact. energy: 0.425 local terms energy: -134.909105 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -41.502 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: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -520.537925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.537925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.938302 (E_RNA) where: Base-Base interactions energy: -381.329 where: short stacking energy: -141.415 Base-Backbone interact. energy: 5.746 local terms energy: -145.354777 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -498.991975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.991975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.521590 (E_RNA) where: Base-Base interactions energy: -364.380 where: short stacking energy: -138.954 Base-Backbone interact. energy: 0.676 local terms energy: -139.817354 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -469.437545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.437545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.042066 (E_RNA) where: Base-Base interactions energy: -348.601 where: short stacking energy: -123.656 Base-Backbone interact. energy: -0.194 local terms energy: -122.246987 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -36.172 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -443.631640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.631640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.864624 (E_RNA) where: Base-Base interactions energy: -349.590 where: short stacking energy: -135.952 Base-Backbone interact. energy: 0.236 local terms energy: -108.510358 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 14.233 (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: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -610.139028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.139028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.315887 (E_RNA) where: Base-Base interactions energy: -449.841 where: short stacking energy: -177.296 Base-Backbone interact. energy: -0.321 local terms energy: -160.308488 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -603.097729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.097729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.160811 (E_RNA) where: Base-Base interactions energy: -436.297 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.002 local terms energy: -167.127385 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -562.780013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.780013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.999388 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.016 local terms energy: -147.700036 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -41.972 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -549.008329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.008329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.411013 (E_RNA) where: Base-Base interactions energy: -407.719 where: short stacking energy: -153.042 Base-Backbone interact. energy: 3.689 local terms energy: -145.380641 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -43.056 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: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -546.061345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.061345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.388728 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -149.228 Base-Backbone interact. energy: 0.490 local terms energy: -141.369392 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -560.333356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.333356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.412796 (E_RNA) where: Base-Base interactions energy: -413.473 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.033 local terms energy: -147.225984 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -522.590828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.590828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.304349 (E_RNA) where: Base-Base interactions energy: -393.737 where: short stacking energy: -146.928 Base-Backbone interact. energy: 1.863 local terms energy: -131.430590 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -38.206 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: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -500.418279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.418279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.983488 (E_RNA) where: Base-Base interactions energy: -380.653 where: short stacking energy: -140.648 Base-Backbone interact. energy: -0.162 local terms energy: -120.169040 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -487.070701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.070701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.841239 (E_RNA) where: Base-Base interactions energy: -354.027 where: short stacking energy: -142.720 Base-Backbone interact. energy: -0.134 local terms energy: -137.680610 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 4.771 (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: 153 Temperature: 1.350000 Total energy: -440.929400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.929400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.174575 (E_RNA) where: Base-Base interactions energy: -317.640 where: short stacking energy: -118.711 Base-Backbone interact. energy: -0.104 local terms energy: -133.431237 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 10.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -607.816972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.816972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.138069 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -171.068 Base-Backbone interact. energy: 0.342 local terms energy: -165.200592 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -613.926050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.926050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.432338 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -173.121 Base-Backbone interact. energy: -0.048 local terms energy: -173.451505 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.837 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: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -567.990023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.990023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424091 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.029 local terms energy: -146.309001 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -550.050335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.050335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.317952 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -148.185 Base-Backbone interact. energy: -0.490 local terms energy: -146.383817 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -38.437 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: 154 Temperature: 1.100000 Total energy: -558.708449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.027576 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -156.576 Base-Backbone interact. energy: 0.686 local terms energy: -144.619113 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -540.102391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.102391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.589083 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.012 local terms energy: -132.238657 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -516.267236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.267236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.952596 (E_RNA) where: Base-Base interactions energy: -384.955 where: short stacking energy: -140.870 Base-Backbone interact. energy: 0.745 local terms energy: -132.743195 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -505.366096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.366096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.335940 (E_RNA) where: Base-Base interactions energy: -372.512 where: short stacking energy: -143.033 Base-Backbone interact. energy: 1.193 local terms energy: -135.016794 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -483.810030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.810030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.910562 (E_RNA) where: Base-Base interactions energy: -344.918 where: short stacking energy: -134.991 Base-Backbone interact. energy: -0.013 local terms energy: -141.979803 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 3.101 (S_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: 154 Temperature: 1.350000 Total energy: -433.012649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.012649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.464526 (E_RNA) where: Base-Base interactions energy: -340.152 where: short stacking energy: -129.326 Base-Backbone interact. energy: 5.636 local terms energy: -107.947792 where: bonds (distance) C4'-P energy: -6.971 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -34.780 Dist. restrs. and SS energy: 9.452 (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: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -610.298538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.643461 (E_RNA) where: Base-Base interactions energy: -446.691 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.037 local terms energy: -163.914760 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -604.046659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.046659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.166621 (E_RNA) where: Base-Base interactions energy: -435.025 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.007 local terms energy: -169.134068 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -50.448 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: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -565.624020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988536 (E_RNA) where: Base-Base interactions energy: -421.932 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.055 local terms energy: -144.109782 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -562.260927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.260927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.238799 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -153.603 Base-Backbone interact. energy: -0.119 local terms energy: -152.319188 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -545.083639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.083639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.493007 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -157.596 Base-Backbone interact. energy: 0.265 local terms energy: -134.839898 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -39.671 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -542.425093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.425093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.984014 (E_RNA) where: Base-Base interactions energy: -396.975 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.130 local terms energy: -146.245947 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -511.871766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.871766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.826501 (E_RNA) where: Base-Base interactions energy: -370.289 where: short stacking energy: -133.003 Base-Backbone interact. energy: -0.091 local terms energy: -142.446674 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -505.726281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.726281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.962345 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -134.999 Base-Backbone interact. energy: -0.709 local terms energy: -135.977036 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -500.840338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.840338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.039840 (E_RNA) where: Base-Base interactions energy: -374.158 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.002 local terms energy: -134.879739 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 8.200 (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: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -447.426595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.426595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.939336 (E_RNA) where: Base-Base interactions energy: -341.788 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.191 local terms energy: -113.960134 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 8.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -607.498875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.498875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.690511 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.002 local terms energy: -168.938270 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -47.908 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -598.914822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.914822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.255848 (E_RNA) where: Base-Base interactions energy: -441.733 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.003 local terms energy: -158.663667 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -564.979988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.979988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.725122 (E_RNA) where: Base-Base interactions energy: -431.089 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.351 local terms energy: -134.285286 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -42.056 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: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -568.295910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.295910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731084 (E_RNA) where: Base-Base interactions energy: -417.497 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.162 local terms energy: -151.071640 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -44.188 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: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -556.041759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.041759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.414091 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -161.870 Base-Backbone interact. energy: 0.883 local terms energy: -139.383479 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -544.191807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.191807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.876217 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -155.362 Base-Backbone interact. energy: 0.050 local terms energy: -135.826189 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -518.113215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.113215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.529897 (E_RNA) where: Base-Base interactions energy: -390.803 where: short stacking energy: -151.020 Base-Backbone interact. energy: 0.924 local terms energy: -132.651422 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -507.509887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.509887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.235029 (E_RNA) where: Base-Base interactions energy: -374.751 where: short stacking energy: -137.794 Base-Backbone interact. energy: -0.666 local terms energy: -133.818340 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -503.957844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.957844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.786162 (E_RNA) where: Base-Base interactions energy: -365.822 where: short stacking energy: -144.257 Base-Backbone interact. energy: -0.130 local terms energy: -140.833576 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -440.428150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.428150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.135162 (E_RNA) where: Base-Base interactions energy: -323.798 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.158 local terms energy: -127.178338 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 10.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -617.373134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.373134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.497386 (E_RNA) where: Base-Base interactions energy: -447.419 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.001 local terms energy: -170.077796 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.093 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -604.642655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.642655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.781028 (E_RNA) where: Base-Base interactions energy: -445.798 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.001 local terms energy: -158.982143 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.499 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -577.334878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.334878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602184 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -164.295 Base-Backbone interact. energy: 0.515 local terms energy: -145.209202 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -43.655 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: 157 Temperature: 1.050000 Total energy: -579.340103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.340103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.782407 (E_RNA) where: Base-Base interactions energy: -422.539 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.006 local terms energy: -160.485113 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -549.013184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.013184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.672808 (E_RNA) where: Base-Base interactions energy: -404.634 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.022 local terms energy: -145.017317 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -522.923791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.923791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.969132 (E_RNA) where: Base-Base interactions energy: -380.262 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.320 local terms energy: -143.387671 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -524.344792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.344792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.391117 (E_RNA) where: Base-Base interactions energy: -391.188 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.502 local terms energy: -133.701244 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -550.414851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.414851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.658811 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.003 local terms energy: -137.227638 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -491.875016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.875016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.812043 (E_RNA) where: Base-Base interactions energy: -371.825 where: short stacking energy: -139.444 Base-Backbone interact. energy: 0.157 local terms energy: -122.143981 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -11.230 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -445.747898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.747898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.101960 (E_RNA) where: Base-Base interactions energy: -331.170 where: short stacking energy: -134.548 Base-Backbone interact. energy: 1.444 local terms energy: -127.375281 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 11.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -610.259406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.259406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.613643 (E_RNA) where: Base-Base interactions energy: -439.042 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.002 local terms energy: -171.570034 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -50.004 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -594.396143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.396143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582451 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.024 local terms energy: -157.671457 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -578.513248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.513248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.905998 (E_RNA) where: Base-Base interactions energy: -434.631 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.001 local terms energy: -147.493058 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -567.037836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.037836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609082 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.267 local terms energy: -140.787775 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -552.191266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.191266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.718668 (E_RNA) where: Base-Base interactions energy: -409.387 where: short stacking energy: -155.592 Base-Backbone interact. energy: 0.344 local terms energy: -145.181451 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -513.919205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.919205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.826079 (E_RNA) where: Base-Base interactions energy: -384.544 where: short stacking energy: -143.696 Base-Backbone interact. energy: 0.375 local terms energy: -133.657109 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 3.907 (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: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -580.632420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.632420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058824 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.000 local terms energy: -153.000424 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -507.592370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.592370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.611152 (E_RNA) where: Base-Base interactions energy: -365.453 where: short stacking energy: -135.980 Base-Backbone interact. energy: -0.840 local terms energy: -143.319054 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -501.107607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.107607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.317411 (E_RNA) where: Base-Base interactions energy: -374.800 where: short stacking energy: -142.933 Base-Backbone interact. energy: 1.017 local terms energy: -130.534285 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 3.210 (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: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -438.004470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.004470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.798681 (E_RNA) where: Base-Base interactions energy: -311.937 where: short stacking energy: -120.348 Base-Backbone interact. energy: 0.533 local terms energy: -137.395092 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 10.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.214606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.214606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.333906 (E_RNA) where: Base-Base interactions energy: -446.563 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.008 local terms energy: -158.763090 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.679 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: 159 Temperature: 0.950000 Total energy: -605.734825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.734825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.937090 (E_RNA) where: Base-Base interactions energy: -445.915 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.159 local terms energy: -159.863089 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.742 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: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -588.751318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.751318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.860440 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.004 local terms energy: -159.768704 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -561.032177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.032177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.817882 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.004 local terms energy: -144.973275 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -43.846 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: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -567.160355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.160355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.651337 (E_RNA) where: Base-Base interactions energy: -419.952 where: short stacking energy: -158.269 Base-Backbone interact. energy: 3.898 local terms energy: -152.306620 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -580.713273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036792 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.002 local terms energy: -155.926570 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.793 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -509.799003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.799003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.422791 (E_RNA) where: Base-Base interactions energy: -374.131 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.936 local terms energy: -136.355569 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -511.389480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.389480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.995164 (E_RNA) where: Base-Base interactions energy: -380.869 where: short stacking energy: -143.531 Base-Backbone interact. energy: 0.129 local terms energy: -131.255258 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -35.338 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -508.608506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.608506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.694364 (E_RNA) where: Base-Base interactions energy: -370.739 where: short stacking energy: -140.470 Base-Backbone interact. energy: 0.753 local terms energy: -139.708095 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -476.633102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.633102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.739564 (E_RNA) where: Base-Base interactions energy: -359.382 where: short stacking energy: -137.559 Base-Backbone interact. energy: 0.423 local terms energy: -129.780496 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 12.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -607.716095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.716095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.860040 (E_RNA) where: Base-Base interactions energy: -445.873 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.043 local terms energy: -161.943446 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -599.946226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.946226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.037492 (E_RNA) where: Base-Base interactions energy: -441.131 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.005 local terms energy: -158.901608 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -593.835345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.835345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.039149 (E_RNA) where: Base-Base interactions energy: -437.735 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.017 local terms energy: -156.287683 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.899 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -542.725937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.725937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.108430 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.029 local terms energy: -139.358397 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -581.617962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.617962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.813636 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.001 local terms energy: -148.528251 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -47.346 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: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -548.259961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.481056 (E_RNA) where: Base-Base interactions energy: -405.080 where: short stacking energy: -141.916 Base-Backbone interact. energy: 0.272 local terms energy: -145.035698 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -499.317614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.317614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.542340 (E_RNA) where: Base-Base interactions energy: -370.554 where: short stacking energy: -137.919 Base-Backbone interact. energy: 1.264 local terms energy: -131.252826 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -39.716 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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -527.039369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.039369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.387284 (E_RNA) where: Base-Base interactions energy: -381.649 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.263 local terms energy: -145.475643 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -39.395 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: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -478.750684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.750684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.960947 (E_RNA) where: Base-Base interactions energy: -363.259 where: short stacking energy: -139.279 Base-Backbone interact. energy: 0.559 local terms energy: -129.261435 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 13.210 (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: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -467.962545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.962545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.806980 (E_RNA) where: Base-Base interactions energy: -365.969 where: short stacking energy: -130.567 Base-Backbone interact. energy: -0.101 local terms energy: -105.737022 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -601.269919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.269919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751212 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.122 local terms energy: -161.185847 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -599.088859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.088859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.278880 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.001 local terms energy: -160.850472 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -50.634 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: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -597.376985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.376985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.705560 (E_RNA) where: Base-Base interactions energy: -431.777 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.003 local terms energy: -168.016860 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -582.030989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.030989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.244473 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.576 local terms energy: -146.222797 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -551.779636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.779636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.918132 (E_RNA) where: Base-Base interactions energy: -406.364 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.001 local terms energy: -145.553569 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -554.531256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.531256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.708045 (E_RNA) where: Base-Base interactions energy: -406.588 where: short stacking energy: -150.990 Base-Backbone interact. energy: 3.587 local terms energy: -152.518590 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -518.530045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.530045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.173425 (E_RNA) where: Base-Base interactions energy: -390.315 where: short stacking energy: -139.883 Base-Backbone interact. energy: 6.779 local terms energy: -135.636577 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -528.429654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.429654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.813742 (E_RNA) where: Base-Base interactions energy: -381.289 where: short stacking energy: -141.159 Base-Backbone interact. energy: 0.410 local terms energy: -147.934404 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -474.303209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.303209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.815352 (E_RNA) where: Base-Base interactions energy: -356.497 where: short stacking energy: -135.244 Base-Backbone interact. energy: 0.860 local terms energy: -131.178018 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 12.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -488.443694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.443694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.236605 (E_RNA) where: Base-Base interactions energy: -365.417 where: short stacking energy: -134.255 Base-Backbone interact. energy: 4.058 local terms energy: -127.876815 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -609.657571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.657571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836499 (E_RNA) where: Base-Base interactions energy: -434.890 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.614 local terms energy: -174.332537 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -49.302 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: 162 Temperature: 0.950000 Total energy: -601.842162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.176751 (E_RNA) where: Base-Base interactions energy: -437.262 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.003 local terms energy: -164.910926 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -596.637231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.637231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.735655 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -169.967 Base-Backbone interact. energy: 0.466 local terms energy: -159.054104 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -50.597 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -588.390258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.390258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452797 (E_RNA) where: Base-Base interactions energy: -432.485 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.041 local terms energy: -156.354835 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -553.762728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.762728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.717462 (E_RNA) where: Base-Base interactions energy: -404.736 where: short stacking energy: -156.628 Base-Backbone interact. energy: 0.020 local terms energy: -151.543974 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -554.480270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.480270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.276134 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.054 local terms energy: -143.628206 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -534.142702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.142702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.921402 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -148.315 Base-Backbone interact. energy: 1.783 local terms energy: -137.919175 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -39.370 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: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -526.159494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.159494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.419503 (E_RNA) where: Base-Base interactions energy: -389.513 where: short stacking energy: -147.133 Base-Backbone interact. energy: 3.976 local terms energy: -141.882745 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -493.635898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.635898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.818579 (E_RNA) where: Base-Base interactions energy: -370.678 where: short stacking energy: -129.077 Base-Backbone interact. energy: 2.081 local terms energy: -132.221490 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -445.901142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.901142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.894477 (E_RNA) where: Base-Base interactions energy: -341.502 where: short stacking energy: -127.539 Base-Backbone interact. energy: 1.335 local terms energy: -117.727039 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 11.993 (S_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: 163 Temperature: 0.900000 Total energy: -614.433325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.433325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.661421 (E_RNA) where: Base-Base interactions energy: -447.228 where: short stacking energy: -174.022 Base-Backbone interact. energy: -0.014 local terms energy: -167.419848 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -595.350197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.704908 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.048 local terms energy: -165.441128 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -594.334483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.334483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.404053 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.003 local terms energy: -159.966116 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -558.155232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.155232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.400352 (E_RNA) where: Base-Base interactions energy: -417.400 where: short stacking energy: -154.952 Base-Backbone interact. energy: 1.226 local terms energy: -142.293940 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -579.486407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.486407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.934655 (E_RNA) where: Base-Base interactions energy: -425.200 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.019 local terms energy: -154.823193 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.448 (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: 163 Temperature: 1.150000 Total energy: -569.580652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.580652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.652128 (E_RNA) where: Base-Base interactions energy: -422.983 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.006 local terms energy: -146.663271 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -46.674 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: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -508.238526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.238526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.012356 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -142.177 Base-Backbone interact. energy: 2.177 local terms energy: -126.372006 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -540.451187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.451187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.753839 (E_RNA) where: Base-Base interactions energy: -400.767 where: short stacking energy: -146.540 Base-Backbone interact. energy: 2.898 local terms energy: -142.884687 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -500.680254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.680254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427591 (E_RNA) where: Base-Base interactions energy: -368.584 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.505 local terms energy: -132.339386 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -38.536 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: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -443.099380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.099380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.279302 (E_RNA) where: Base-Base interactions energy: -324.418 where: short stacking energy: -125.877 Base-Backbone interact. energy: -0.277 local terms energy: -132.583419 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 14.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -612.137790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.137790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.362437 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -173.596 Base-Backbone interact. energy: -0.043 local terms energy: -166.984210 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -607.904588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.391805 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.000 local terms energy: -166.429930 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -578.488403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.488403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.514868 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -157.457 Base-Backbone interact. energy: 1.382 local terms energy: -154.145257 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -578.453134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.672170 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.004 local terms energy: -154.125353 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -49.086 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -580.142642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.142642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.482702 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.575 local terms energy: -154.116306 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.051 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: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -573.805994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.001827 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.001 local terms energy: -155.432441 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -524.269951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.269951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.719977 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -144.278 Base-Backbone interact. energy: 2.488 local terms energy: -133.904367 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -36.993 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: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -514.427975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.427975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.230948 (E_RNA) where: Base-Base interactions energy: -369.212 where: short stacking energy: -138.226 Base-Backbone interact. energy: -1.254 local terms energy: -145.765510 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -39.896 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -444.544244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.544244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.557441 (E_RNA) where: Base-Base interactions energy: -340.959 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.036 local terms energy: -121.624430 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 18.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -488.031459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.031459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.203124 (E_RNA) where: Base-Base interactions energy: -357.652 where: short stacking energy: -130.991 Base-Backbone interact. energy: -0.617 local terms energy: -131.934909 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -607.891355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.891355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.294955 (E_RNA) where: Base-Base interactions energy: -441.983 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.000 local terms energy: -166.311598 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -597.284951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.284951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.370784 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.001 local terms energy: -160.722509 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.491 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -574.653332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.653332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.003602 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -158.299 Base-Backbone interact. energy: -1.037 local terms energy: -152.774396 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -587.758987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.758987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100722 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.001 local terms energy: -155.420245 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -582.818712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.818712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.822806 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.001 local terms energy: -150.031027 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -51.297 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: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -539.660292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.660292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.601680 (E_RNA) where: Base-Base interactions energy: -410.103 where: short stacking energy: -153.317 Base-Backbone interact. energy: 3.689 local terms energy: -134.187397 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -564.986872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.150930 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.047 local terms energy: -150.491570 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -503.310290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.310290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.319407 (E_RNA) where: Base-Base interactions energy: -378.288 where: short stacking energy: -135.518 Base-Backbone interact. energy: -0.386 local terms energy: -125.645533 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -430.655172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.655172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.951482 (E_RNA) where: Base-Base interactions energy: -318.262 where: short stacking energy: -114.805 Base-Backbone interact. energy: -0.321 local terms energy: -127.368393 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 15.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -504.823956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.823956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.377130 (E_RNA) where: Base-Base interactions energy: -359.613 where: short stacking energy: -128.036 Base-Backbone interact. energy: 0.400 local terms energy: -147.164125 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -607.650780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.650780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.685034 (E_RNA) where: Base-Base interactions energy: -445.081 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.007 local terms energy: -163.372253 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -599.865382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.865382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.014983 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.002 local terms energy: -160.109306 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.650 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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -593.004484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.004484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.216500 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.177 local terms energy: -153.557726 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -558.637850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.637850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768296 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.281 local terms energy: -143.495394 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -570.520569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.900376 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.004 local terms energy: -148.687072 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -539.074026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.074026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.586037 (E_RNA) where: Base-Base interactions energy: -399.435 where: short stacking energy: -146.816 Base-Backbone interact. energy: -1.688 local terms energy: -138.463471 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -513.811371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.811371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.208113 (E_RNA) where: Base-Base interactions energy: -373.261 where: short stacking energy: -135.726 Base-Backbone interact. energy: -0.515 local terms energy: -140.431737 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -554.272379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.272379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.448062 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.001 local terms energy: -138.878227 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -46.424 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: 166 Temperature: 1.300000 Total energy: -491.939104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.939104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.435590 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -134.690 Base-Backbone interact. energy: 1.535 local terms energy: -113.208755 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -455.055873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.055873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.052320 (E_RNA) where: Base-Base interactions energy: -352.540 where: short stacking energy: -136.018 Base-Backbone interact. energy: 1.444 local terms energy: -115.956422 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 11.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -603.730588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.730588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.060561 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.632 local terms energy: -166.291788 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -598.790356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.790356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122032 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.000 local terms energy: -164.136772 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.577 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: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -586.008575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.008575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.446426 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.003 local terms energy: -153.356065 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -578.670480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.039674 (E_RNA) where: Base-Base interactions energy: -423.771 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.046 local terms energy: -155.222644 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -49.025 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -570.405559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.405559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.601491 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -159.577 Base-Backbone interact. energy: 1.964 local terms energy: -150.402873 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -43.634 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: 167 Temperature: 1.150000 Total energy: -548.368814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.368814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.507576 (E_RNA) where: Base-Base interactions energy: -402.879 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.534 local terms energy: -146.095258 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -517.404409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.404409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.568225 (E_RNA) where: Base-Base interactions energy: -374.768 where: short stacking energy: -146.343 Base-Backbone interact. energy: -0.453 local terms energy: -144.347880 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -560.445827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.445827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612214 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.002 local terms energy: -137.822323 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -46.152 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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -495.871846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.871846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.585436 (E_RNA) where: Base-Base interactions energy: -359.603 where: short stacking energy: -134.784 Base-Backbone interact. energy: -1.088 local terms energy: -139.209023 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -448.239090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.239090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.367150 (E_RNA) where: Base-Base interactions energy: -343.641 where: short stacking energy: -129.475 Base-Backbone interact. energy: 3.272 local terms energy: -118.998757 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 11.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -598.592236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.592236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.629136 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.006 local terms energy: -155.091281 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -50.346 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: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -614.132292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.132292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.252791 (E_RNA) where: Base-Base interactions energy: -445.955 where: short stacking energy: -176.913 Base-Backbone interact. energy: -0.002 local terms energy: -168.296203 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -593.365515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.365515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385511 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.044 local terms energy: -157.975610 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.735 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: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -587.233882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.233882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.553767 (E_RNA) where: Base-Base interactions energy: -436.868 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.001 local terms energy: -150.684710 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -51.562 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -559.642547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.642547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.260520 (E_RNA) where: Base-Base interactions energy: -425.631 where: short stacking energy: -162.948 Base-Backbone interact. energy: 2.656 local terms energy: -137.286419 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -40.896 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: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -535.625515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.625515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.048726 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.007 local terms energy: -139.948317 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -40.801 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -556.297244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.581594 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.212 local terms energy: -131.413597 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -506.952185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.952185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.103274 (E_RNA) where: Base-Base interactions energy: -384.174 where: short stacking energy: -141.280 Base-Backbone interact. energy: 6.155 local terms energy: -133.083950 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -445.791777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.791777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.253468 (E_RNA) where: Base-Base interactions energy: -339.134 where: short stacking energy: -135.175 Base-Backbone interact. energy: 1.226 local terms energy: -125.345535 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 17.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -477.977803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.977803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.829276 (E_RNA) where: Base-Base interactions energy: -356.673 where: short stacking energy: -129.642 Base-Backbone interact. energy: 3.567 local terms energy: -125.723734 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -34.372 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: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -604.751149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.751149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.032500 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.001 local terms energy: -168.356028 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -600.867562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.867562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.200794 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -174.230 Base-Backbone interact. energy: -0.009 local terms energy: -165.193898 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -594.043544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.043544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.504435 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.002 local terms energy: -162.812267 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -563.627345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.627345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.339691 (E_RNA) where: Base-Base interactions energy: -414.206 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.147 local terms energy: -149.986880 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -583.459151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.459151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.833241 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.001 local terms energy: -157.983437 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -581.710815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.710815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965164 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.001 local terms energy: -153.413868 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -532.632597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.632597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.286665 (E_RNA) where: Base-Base interactions energy: -393.402 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.440 local terms energy: -139.443939 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -43.115 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: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -508.512083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.512083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.977492 (E_RNA) where: Base-Base interactions energy: -381.668 where: short stacking energy: -140.687 Base-Backbone interact. energy: 0.910 local terms energy: -128.219667 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -41.210 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: 169 Temperature: 1.300000 Total energy: -456.606301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.606301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.152644 (E_RNA) where: Base-Base interactions energy: -337.839 where: short stacking energy: -126.406 Base-Backbone interact. energy: 0.432 local terms energy: -132.745435 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 13.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -475.972856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.972856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.749718 (E_RNA) where: Base-Base interactions energy: -358.352 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.517 local terms energy: -119.881356 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -610.731752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.731752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.967443 (E_RNA) where: Base-Base interactions energy: -440.854 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.002 local terms energy: -170.111094 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -51.214 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: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -594.312239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.312239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.684379 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.003 local terms energy: -159.112512 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -50.291 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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -573.419014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.419014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.707431 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.308 local terms energy: -144.713202 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -589.544987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.544987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787272 (E_RNA) where: Base-Base interactions energy: -434.030 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.124 local terms energy: -156.745723 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -582.833229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215088 (E_RNA) where: Base-Base interactions energy: -418.253 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.000 local terms energy: -164.961684 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -569.020769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.400506 (E_RNA) where: Base-Base interactions energy: -414.462 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.179 local terms energy: -154.759468 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -47.443 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -543.258982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.258982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.669453 (E_RNA) where: Base-Base interactions energy: -403.856 where: short stacking energy: -161.552 Base-Backbone interact. energy: 1.613 local terms energy: -142.426401 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -512.242000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.242000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.193876 (E_RNA) where: Base-Base interactions energy: -387.422 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.069 local terms energy: -126.702738 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -465.091762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.091762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.026462 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -143.879 Base-Backbone interact. energy: 3.051 local terms energy: -129.099839 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 14.935 (S_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: 170 Temperature: 1.350000 Total energy: -489.670060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.670060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.500173 (E_RNA) where: Base-Base interactions energy: -368.991 where: short stacking energy: -135.105 Base-Backbone interact. energy: 3.637 local terms energy: -128.146240 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -614.758269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.758269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.910787 (E_RNA) where: Base-Base interactions energy: -445.802 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.001 local terms energy: -169.107758 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -587.483685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.866177 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -171.767 Base-Backbone interact. energy: -0.004 local terms energy: -155.131733 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -573.737053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.737053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.077143 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.092 local terms energy: -142.823296 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -591.126732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.126732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.456735 (E_RNA) where: Base-Base interactions energy: -436.718 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.006 local terms energy: -155.316907 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -573.679884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.679884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.882417 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.258 local terms energy: -150.553212 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.002 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: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -553.454980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.454980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721755 (E_RNA) where: Base-Base interactions energy: -405.812 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.331 local terms energy: -147.579457 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -567.356049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.356049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.598519 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.000 local terms energy: -141.712626 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.242 (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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -509.615120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.615120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.240047 (E_RNA) where: Base-Base interactions energy: -381.296 where: short stacking energy: -138.668 Base-Backbone interact. energy: 3.575 local terms energy: -132.518822 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -37.580 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: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -461.518126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.518126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.693893 (E_RNA) where: Base-Base interactions energy: -357.132 where: short stacking energy: -138.098 Base-Backbone interact. energy: -0.101 local terms energy: -119.460493 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 15.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -502.529532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.529532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.820845 (E_RNA) where: Base-Base interactions energy: -372.362 where: short stacking energy: -134.685 Base-Backbone interact. energy: -0.095 local terms energy: -130.364312 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -618.010353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.010353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.149980 (E_RNA) where: Base-Base interactions energy: -453.826 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.002 local terms energy: -164.322111 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -51.695 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -593.858717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000462 (E_RNA) where: Base-Base interactions energy: -439.503 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.002 local terms energy: -154.495577 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -595.026464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.026464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.470905 (E_RNA) where: Base-Base interactions energy: -449.886 where: short stacking energy: -177.342 Base-Backbone interact. energy: -0.157 local terms energy: -146.930273 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -564.971385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.971385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.266435 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.193 local terms energy: -153.208157 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -586.536837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.536837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655106 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.006 local terms energy: -153.019545 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -555.511721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.891977 (E_RNA) where: Base-Base interactions energy: -405.011 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.378 local terms energy: -150.503519 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -570.486171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.486171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977438 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.240 local terms energy: -149.259046 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -483.203933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.203933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.242806 (E_RNA) where: Base-Base interactions energy: -369.711 where: short stacking energy: -140.724 Base-Backbone interact. energy: -0.962 local terms energy: -116.569827 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -501.788344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.788344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.516265 (E_RNA) where: Base-Base interactions energy: -376.248 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.766 local terms energy: -125.503030 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -36.599 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: 172 Temperature: 1.350000 Total energy: -450.689087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.689087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.253759 (E_RNA) where: Base-Base interactions energy: -341.104 where: short stacking energy: -128.600 Base-Backbone interact. energy: -1.033 local terms energy: -120.116705 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 11.565 (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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -608.773148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.773148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.030553 (E_RNA) where: Base-Base interactions energy: -446.254 where: short stacking energy: -176.004 Base-Backbone interact. energy: -0.001 local terms energy: -164.303956 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -601.088831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.088831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.238331 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.007 local terms energy: -163.530724 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.952 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -602.112506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.112506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.467827 (E_RNA) where: Base-Base interactions energy: -450.312 where: short stacking energy: -179.324 Base-Backbone interact. energy: -0.001 local terms energy: -152.155155 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -50.477 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: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -581.214406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.392567 (E_RNA) where: Base-Base interactions energy: -420.866 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.001 local terms energy: -161.108986 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -555.754933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.754933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.039806 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -154.365 Base-Backbone interact. energy: 0.623 local terms energy: -150.776304 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -569.914078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.914078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.260038 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.000 local terms energy: -150.444321 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -547.131657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.131657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.709733 (E_RNA) where: Base-Base interactions energy: -413.135 where: short stacking energy: -156.808 Base-Backbone interact. energy: 0.458 local terms energy: -135.032827 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -517.238036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.238036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.714309 (E_RNA) where: Base-Base interactions energy: -379.804 where: short stacking energy: -143.292 Base-Backbone interact. energy: 0.792 local terms energy: -138.702426 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -468.651356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.651356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.059191 (E_RNA) where: Base-Base interactions energy: -347.247 where: short stacking energy: -130.838 Base-Backbone interact. energy: 1.042 local terms energy: -124.854170 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -456.743380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.743380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.935174 (E_RNA) where: Base-Base interactions energy: -342.202 where: short stacking energy: -135.870 Base-Backbone interact. energy: 1.263 local terms energy: -128.995595 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 13.192 (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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -607.191591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.191591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.362741 (E_RNA) where: Base-Base interactions energy: -443.539 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.001 local terms energy: -164.352758 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -598.978944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.978944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493721 (E_RNA) where: Base-Base interactions energy: -436.896 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.007 local terms energy: -163.929200 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -601.428113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.428113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527369 (E_RNA) where: Base-Base interactions energy: -434.674 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.003 local terms energy: -166.850476 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -588.901326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.901326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.028563 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.007 local terms energy: -163.633252 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -51.132 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -567.435703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.714665 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.003 local terms energy: -146.485872 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -550.595002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.595002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.204766 (E_RNA) where: Base-Base interactions energy: -413.480 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.153 local terms energy: -137.570998 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -547.292372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.419818 (E_RNA) where: Base-Base interactions energy: -409.281 where: short stacking energy: -152.293 Base-Backbone interact. energy: 0.323 local terms energy: -138.460962 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -43.555 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -511.228300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.228300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.728977 (E_RNA) where: Base-Base interactions energy: -381.044 where: short stacking energy: -143.084 Base-Backbone interact. energy: 5.750 local terms energy: -137.435517 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -458.806778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.806778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.633809 (E_RNA) where: Base-Base interactions energy: -341.186 where: short stacking energy: -136.791 Base-Backbone interact. energy: 2.090 local terms energy: -133.538209 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 13.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -460.311108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.311108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.751616 (E_RNA) where: Base-Base interactions energy: -340.799 where: short stacking energy: -129.227 Base-Backbone interact. energy: -0.060 local terms energy: -122.892735 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -607.678682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.678682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.905580 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.000 local terms energy: -167.447701 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -603.964145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.964145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070827 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.007 local terms energy: -167.160367 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -592.781425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.781425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.042956 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.163 local terms energy: -162.737777 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.637 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: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -578.815481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.815481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186823 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.361 local terms energy: -157.324338 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -588.640502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.640502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.943172 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.047 local terms energy: -164.169128 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.430 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -547.241715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.241715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.681204 (E_RNA) where: Base-Base interactions energy: -411.230 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.683 local terms energy: -135.768230 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -544.874360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.874360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.311752 (E_RNA) where: Base-Base interactions energy: -403.055 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.083 local terms energy: -142.173853 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -43.520 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -515.523188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.523188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.031366 (E_RNA) where: Base-Base interactions energy: -375.435 where: short stacking energy: -143.912 Base-Backbone interact. energy: -1.050 local terms energy: -140.546809 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -454.761443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.761443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.562299 (E_RNA) where: Base-Base interactions energy: -342.459 where: short stacking energy: -130.657 Base-Backbone interact. energy: 0.399 local terms energy: -122.502399 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 9.801 (S_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: 175 Temperature: 1.350000 Total energy: -485.248322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.248322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.366296 (E_RNA) where: Base-Base interactions energy: -353.407 where: short stacking energy: -139.134 Base-Backbone interact. energy: -0.647 local terms energy: -133.311768 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -611.018080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.018080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.058426 (E_RNA) where: Base-Base interactions energy: -445.940 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.002 local terms energy: -165.458207 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -606.934413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.934413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.314777 (E_RNA) where: Base-Base interactions energy: -441.576 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.003 local terms energy: -165.736498 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -588.633716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.633716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.730493 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.204 local terms energy: -154.888615 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -49.900 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: 176 Temperature: 1.050000 Total energy: -580.021073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.021073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.219772 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.001 local terms energy: -155.685461 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -49.452 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -579.800223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.800223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144553 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.002 local terms energy: -158.133841 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -47.789 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: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -539.195747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.195747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.464326 (E_RNA) where: Base-Base interactions energy: -410.217 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.591 local terms energy: -129.016800 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -537.549517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.549517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.891075 (E_RNA) where: Base-Base interactions energy: -397.908 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.644 local terms energy: -139.338502 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -42.250 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: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -512.142582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.142582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.723654 (E_RNA) where: Base-Base interactions energy: -377.831 where: short stacking energy: -142.441 Base-Backbone interact. energy: -0.407 local terms energy: -134.484913 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -478.814119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.814119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.714690 (E_RNA) where: Base-Base interactions energy: -364.016 where: short stacking energy: -132.796 Base-Backbone interact. energy: -0.753 local terms energy: -116.945313 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -442.303215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.303215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.952888 (E_RNA) where: Base-Base interactions energy: -351.576 where: short stacking energy: -140.719 Base-Backbone interact. energy: -0.592 local terms energy: -104.785150 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -6.956 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 14.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -616.414602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.414602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.497070 (E_RNA) where: Base-Base interactions energy: -452.940 where: short stacking energy: -179.994 Base-Backbone interact. energy: -0.002 local terms energy: -163.594388 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -604.865482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.927960 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -177.276 Base-Backbone interact. energy: -0.001 local terms energy: -158.518791 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -50.983 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: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -581.709978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.709978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.850491 (E_RNA) where: Base-Base interactions energy: -440.837 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.003 local terms energy: -142.289063 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -583.720217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.720217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058707 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.004 local terms energy: -158.207390 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -51.616 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: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -583.766978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980999 (E_RNA) where: Base-Base interactions energy: -426.767 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.000 local terms energy: -157.213855 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -537.845833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.845833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.122584 (E_RNA) where: Base-Base interactions energy: -392.758 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.007 local terms energy: -145.357339 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -41.264 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -529.056681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.056681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.557621 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.381 local terms energy: -134.114584 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -526.511533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.511533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.271533 (E_RNA) where: Base-Base interactions energy: -394.192 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.253 local terms energy: -132.826016 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -38.220 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: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -473.953213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.953213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.501883 (E_RNA) where: Base-Base interactions energy: -366.137 where: short stacking energy: -136.967 Base-Backbone interact. energy: 0.769 local terms energy: -115.622633 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -436.894555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.894555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.129574 (E_RNA) where: Base-Base interactions energy: -335.068 where: short stacking energy: -126.860 Base-Backbone interact. energy: -0.125 local terms energy: -115.936979 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 14.235 (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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -614.080657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.080657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.490108 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -174.573 Base-Backbone interact. energy: -0.487 local terms energy: -172.614501 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -599.367306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.367306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.623196 (E_RNA) where: Base-Base interactions energy: -445.836 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.001 local terms energy: -153.786721 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.269 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: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -594.475453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.475453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057549 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.043 local terms energy: -162.275315 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -571.679229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.679229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.853846 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.003 local terms energy: -141.037846 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -48.515 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: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -590.934377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.934377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.282807 (E_RNA) where: Base-Base interactions energy: -432.895 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.015 local terms energy: -158.372875 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -544.367143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.367143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.587082 (E_RNA) where: Base-Base interactions energy: -397.283 where: short stacking energy: -148.740 Base-Backbone interact. energy: 1.371 local terms energy: -148.675689 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -522.876374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.876374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.647863 (E_RNA) where: Base-Base interactions energy: -389.413 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.633 local terms energy: -133.601044 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -504.938861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.938861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.509178 (E_RNA) where: Base-Base interactions energy: -364.229 where: short stacking energy: -144.562 Base-Backbone interact. energy: 0.510 local terms energy: -145.789889 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -448.743641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.743641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.534909 (E_RNA) where: Base-Base interactions energy: -344.137 where: short stacking energy: -128.813 Base-Backbone interact. energy: -0.454 local terms energy: -115.944100 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -470.319425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.319425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.399291 (E_RNA) where: Base-Base interactions energy: -349.043 where: short stacking energy: -132.187 Base-Backbone interact. energy: 0.876 local terms energy: -126.231539 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 4.080 (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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -610.596241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.596241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.754670 (E_RNA) where: Base-Base interactions energy: -445.094 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.241 local terms energy: -165.420470 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -52.591 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -606.264813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.264813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.770804 (E_RNA) where: Base-Base interactions energy: -441.799 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.002 local terms energy: -165.535833 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -592.157355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.157355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.427177 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.003 local terms energy: -165.407537 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -50.396 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: 179 Temperature: 1.050000 Total energy: -581.705239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.705239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.041547 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.002 local terms energy: -150.184531 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -47.425 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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -569.727076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.727076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.964903 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.001 local terms energy: -146.451444 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -48.419 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -538.586842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.586842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.239294 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -144.941 Base-Backbone interact. energy: -0.008 local terms energy: -143.511486 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -521.598985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.598985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.450990 (E_RNA) where: Base-Base interactions energy: -392.337 where: short stacking energy: -145.284 Base-Backbone interact. energy: -0.117 local terms energy: -129.997041 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -501.520221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.520221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.324273 (E_RNA) where: Base-Base interactions energy: -370.467 where: short stacking energy: -142.243 Base-Backbone interact. energy: 1.591 local terms energy: -138.448495 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -464.720261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.720261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.643214 (E_RNA) where: Base-Base interactions energy: -349.670 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.002 local terms energy: -130.971405 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 15.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -483.545673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.545673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.272462 (E_RNA) where: Base-Base interactions energy: -361.100 where: short stacking energy: -135.505 Base-Backbone interact. energy: -0.357 local terms energy: -122.816192 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -38.890 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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -608.447166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.447166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.897458 (E_RNA) where: Base-Base interactions energy: -445.876 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.000 local terms energy: -163.020935 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -599.146617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.146617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.243449 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.001 local terms energy: -161.667831 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -593.973525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.973525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.068678 (E_RNA) where: Base-Base interactions energy: -427.965 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.000 local terms energy: -166.103810 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -48.643 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: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -579.747596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.747596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.225732 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.042 local terms energy: -151.748080 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -589.422766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.422766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799050 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.001 local terms energy: -162.905408 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -539.555423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.555423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.914197 (E_RNA) where: Base-Base interactions energy: -403.533 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.023 local terms energy: -136.590941 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -519.592176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.592176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.147563 (E_RNA) where: Base-Base interactions energy: -377.076 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.551 local terms energy: -143.520618 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -511.999064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.999064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.732369 (E_RNA) where: Base-Base interactions energy: -377.947 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.001 local terms energy: -134.887506 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -499.419167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.419167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.664627 (E_RNA) where: Base-Base interactions energy: -366.637 where: short stacking energy: -130.931 Base-Backbone interact. energy: 0.809 local terms energy: -135.835864 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -459.582764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.582764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.149863 (E_RNA) where: Base-Base interactions energy: -346.631 where: short stacking energy: -131.473 Base-Backbone interact. energy: -0.068 local terms energy: -127.450659 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 14.567 (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: 181 Temperature: 0.900000 Total energy: -601.739394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.739394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.951894 (E_RNA) where: Base-Base interactions energy: -438.937 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.166 local terms energy: -162.849183 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.765 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: 181 Temperature: 0.950000 Total energy: -598.843048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.843048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.963622 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.001 local terms energy: -163.678625 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -51.576 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: 181 Temperature: 1.000000 Total energy: -596.016510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.016510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.264959 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.002 local terms energy: -163.524348 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -51.709 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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -581.661909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.661909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922782 (E_RNA) where: Base-Base interactions energy: -434.504 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.290 local terms energy: -147.129236 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -581.791107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.791107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.975266 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.413 local terms energy: -150.934770 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -549.415246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.415246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.774709 (E_RNA) where: Base-Base interactions energy: -408.539 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.487 local terms energy: -140.749123 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -42.416 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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -497.270646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.270646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.580524 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -139.301 Base-Backbone interact. energy: -2.247 local terms energy: -131.207186 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -520.658729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.658729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.579826 (E_RNA) where: Base-Base interactions energy: -392.587 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.031 local terms energy: -128.961634 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -502.395074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.395074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.649598 (E_RNA) where: Base-Base interactions energy: -366.335 where: short stacking energy: -139.786 Base-Backbone interact. energy: 0.508 local terms energy: -138.823285 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 2.255 (S_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: 181 Temperature: 1.350000 Total energy: -443.210243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.210243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.187311 (E_RNA) where: Base-Base interactions energy: -339.720 where: short stacking energy: -135.865 Base-Backbone interact. energy: -0.423 local terms energy: -117.044251 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 13.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -606.424372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.424372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.591291 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.000 local terms energy: -163.388582 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.444 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -597.969203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.969203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.045069 (E_RNA) where: Base-Base interactions energy: -441.017 where: short stacking energy: -172.141 Base-Backbone interact. energy: 0.326 local terms energy: -157.954523 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -599.486472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.486472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.755924 (E_RNA) where: Base-Base interactions energy: -439.494 where: short stacking energy: -171.536 Base-Backbone interact. energy: -0.001 local terms energy: -160.260434 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -52.855 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -594.445161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.445161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.799363 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.001 local terms energy: -160.115538 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -49.510 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: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -586.949200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.949200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253244 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.012 local terms energy: -161.964048 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -560.532969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.532969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.899562 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.090 local terms energy: -150.234677 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.511 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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -524.476870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.476870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.262532 (E_RNA) where: Base-Base interactions energy: -385.560 where: short stacking energy: -149.618 Base-Backbone interact. energy: 0.940 local terms energy: -140.642407 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -42.717 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: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -496.024883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.024883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.949028 (E_RNA) where: Base-Base interactions energy: -369.365 where: short stacking energy: -139.562 Base-Backbone interact. energy: 3.138 local terms energy: -130.721726 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -510.611347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.611347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.175031 (E_RNA) where: Base-Base interactions energy: -380.379 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.521 local terms energy: -130.275650 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -37.330 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: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -447.590821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.590821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.966244 (E_RNA) where: Base-Base interactions energy: -335.112 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.597 local terms energy: -123.256905 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 11.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -604.099837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.099837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.345714 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.007 local terms energy: -167.749346 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.963 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: 183 Temperature: 0.950000 Total energy: -601.950372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.950372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.206727 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.008 local terms energy: -161.589280 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -51.823 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: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -596.858885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.858885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.506050 (E_RNA) where: Base-Base interactions energy: -436.496 where: short stacking energy: -171.797 Base-Backbone interact. energy: -0.001 local terms energy: -161.009127 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.718 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: 183 Temperature: 1.050000 Total energy: -592.415703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.415703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755066 (E_RNA) where: Base-Base interactions energy: -436.750 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.011 local terms energy: -155.993188 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -49.907 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -582.516237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.516237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.599569 (E_RNA) where: Base-Base interactions energy: -424.358 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.166 local terms energy: -158.625738 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -517.598383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.598383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.385336 (E_RNA) where: Base-Base interactions energy: -385.081 where: short stacking energy: -141.207 Base-Backbone interact. energy: 0.689 local terms energy: -134.395785 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.787 (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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -570.371247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.563095 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.062 local terms energy: -147.618182 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -50.304 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: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -511.014920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.014920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.403961 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -138.017 Base-Backbone interact. energy: 0.152 local terms energy: -132.286054 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -41.569 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -491.398943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.398943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.141043 (E_RNA) where: Base-Base interactions energy: -371.478 where: short stacking energy: -143.256 Base-Backbone interact. energy: 6.981 local terms energy: -128.644053 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -432.425035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.425035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.407401 (E_RNA) where: Base-Base interactions energy: -322.538 where: short stacking energy: -117.995 Base-Backbone interact. energy: 0.130 local terms energy: -126.998929 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 16.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -602.457673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.457673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.930735 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.001 local terms energy: -166.559344 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -598.970048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.970048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.296213 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.002 local terms energy: -159.584190 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -596.893406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.893406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.928305 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.014 local terms energy: -163.555041 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -583.518063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.518063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.044417 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.002 local terms energy: -155.906362 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -583.263880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.263880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.443169 (E_RNA) where: Base-Base interactions energy: -430.938 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.001 local terms energy: -154.421669 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -524.416192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.416192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.736244 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -141.642 Base-Backbone interact. energy: -0.887 local terms energy: -134.830449 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -528.881389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.881389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.561425 (E_RNA) where: Base-Base interactions energy: -391.700 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.611 local terms energy: -137.250492 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -562.026417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.026417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.259439 (E_RNA) where: Base-Base interactions energy: -406.428 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.011 local terms energy: -155.820246 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -51.985 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: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -503.647273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.647273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.091657 (E_RNA) where: Base-Base interactions energy: -378.659 where: short stacking energy: -139.316 Base-Backbone interact. energy: 1.255 local terms energy: -126.687689 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -446.964310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.964310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.935338 (E_RNA) where: Base-Base interactions energy: -334.795 where: short stacking energy: -131.852 Base-Backbone interact. energy: -0.192 local terms energy: -124.948203 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 12.971 (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: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -605.986641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.986641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.427861 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.003 local terms energy: -164.708122 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.803 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -603.339155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.339155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.746100 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.053 local terms energy: -162.050131 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -49.415 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: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -594.429183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.429183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.634505 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.041 local terms energy: -158.934239 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -52.791 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -585.864332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.864332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.086177 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.001 local terms energy: -165.036584 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -48.471 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: 185 Temperature: 1.100000 Total energy: -580.202112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.202112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464071 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.001 local terms energy: -145.321776 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -531.574770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.574770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868174 (E_RNA) where: Base-Base interactions energy: -394.858 where: short stacking energy: -150.712 Base-Backbone interact. energy: 3.002 local terms energy: -140.012189 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -38.904 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -512.550882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.550882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.320056 (E_RNA) where: Base-Base interactions energy: -385.726 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.058 local terms energy: -128.568708 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -558.931081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.941606 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.003 local terms energy: -141.979198 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -499.687763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.687763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.909299 (E_RNA) where: Base-Base interactions energy: -376.772 where: short stacking energy: -141.244 Base-Backbone interact. energy: -1.362 local terms energy: -124.774908 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -430.426784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.426784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.375075 (E_RNA) where: Base-Base interactions energy: -325.969 where: short stacking energy: -123.137 Base-Backbone interact. energy: 0.100 local terms energy: -118.506286 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -33.583 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: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -616.307074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.307074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.375802 (E_RNA) where: Base-Base interactions energy: -445.586 where: short stacking energy: -174.216 Base-Backbone interact. energy: -0.002 local terms energy: -170.787835 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.451 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -605.779777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.779777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.101217 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.009 local terms energy: -168.130673 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -603.371346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.371346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.823752 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -174.947 Base-Backbone interact. energy: 0.796 local terms energy: -164.506825 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.493 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -589.367498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.367498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.905032 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.003 local terms energy: -155.352951 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -585.191809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.191809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339252 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.003 local terms energy: -149.435490 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -46.601 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: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -535.905022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.905022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.927913 (E_RNA) where: Base-Base interactions energy: -397.317 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.394 local terms energy: -139.217570 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -583.257369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.257369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.626013 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.004 local terms energy: -149.328243 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -511.066005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.066005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.069691 (E_RNA) where: Base-Base interactions energy: -385.885 where: short stacking energy: -141.536 Base-Backbone interact. energy: -0.462 local terms energy: -128.698399 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.976 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -505.982427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.982427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.735836 (E_RNA) where: Base-Base interactions energy: -392.081 where: short stacking energy: -146.346 Base-Backbone interact. energy: 1.324 local terms energy: -115.979176 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -473.801516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.801516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.394153 (E_RNA) where: Base-Base interactions energy: -355.461 where: short stacking energy: -129.873 Base-Backbone interact. energy: -0.586 local terms energy: -129.347758 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 11.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -607.393538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.393538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.624042 (E_RNA) where: Base-Base interactions energy: -446.615 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.001 local terms energy: -161.008034 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -608.454247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.454247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.686761 (E_RNA) where: Base-Base interactions energy: -443.421 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.041 local terms energy: -165.224029 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -52.477 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: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -601.044598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.044598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.286678 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -174.052 Base-Backbone interact. energy: -0.003 local terms energy: -165.308749 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -51.333 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: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -581.839300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.839300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.076405 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.240 local terms energy: -155.527475 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -48.555 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: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -587.731712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.731712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.129506 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.002 local terms energy: -162.891391 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -574.660661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928627 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.167 local terms energy: -151.454045 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -547.917820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.917820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.707661 (E_RNA) where: Base-Base interactions energy: -403.602 where: short stacking energy: -152.619 Base-Backbone interact. energy: 0.493 local terms energy: -145.599029 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -497.575537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.575537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.615869 (E_RNA) where: Base-Base interactions energy: -368.289 where: short stacking energy: -142.359 Base-Backbone interact. energy: 1.085 local terms energy: -131.411797 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -521.565925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.565925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.138499 (E_RNA) where: Base-Base interactions energy: -393.049 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.017 local terms energy: -129.907494 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -468.756704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.756704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.886069 (E_RNA) where: Base-Base interactions energy: -362.222 where: short stacking energy: -141.411 Base-Backbone interact. energy: 4.600 local terms energy: -125.263826 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -607.033462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.033462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.249749 (E_RNA) where: Base-Base interactions energy: -447.098 where: short stacking energy: -177.428 Base-Backbone interact. energy: -0.001 local terms energy: -160.150669 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -51.538 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -612.967786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.967786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.211605 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -177.347 Base-Backbone interact. energy: -0.003 local terms energy: -169.065083 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -51.057 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -601.181255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.181255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.360841 (E_RNA) where: Base-Base interactions energy: -441.941 where: short stacking energy: -173.904 Base-Backbone interact. energy: -0.044 local terms energy: -159.376238 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -48.665 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: 188 Temperature: 1.050000 Total energy: -596.251019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.251019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.332703 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.280 local terms energy: -160.066417 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -583.281479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.281479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.576813 (E_RNA) where: Base-Base interactions energy: -431.462 where: short stacking energy: -164.754 Base-Backbone interact. energy: 2.838 local terms energy: -154.952767 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -574.041484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.041484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312213 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.452 local terms energy: -141.379798 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -509.011249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.011249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.219893 (E_RNA) where: Base-Base interactions energy: -376.687 where: short stacking energy: -134.410 Base-Backbone interact. energy: 0.132 local terms energy: -133.665108 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -516.199532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.199532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.853518 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.879 local terms energy: -129.733181 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -41.143 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -486.286189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.286189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.717050 (E_RNA) where: Base-Base interactions energy: -366.227 where: short stacking energy: -140.037 Base-Backbone interact. energy: 0.295 local terms energy: -123.880030 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -431.156063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.156063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.372849 (E_RNA) where: Base-Base interactions energy: -328.353 where: short stacking energy: -128.489 Base-Backbone interact. energy: 2.135 local terms energy: -114.155242 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -604.042192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.042192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.098839 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.001 local terms energy: -162.748713 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.498 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -603.125248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.125248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.237014 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -170.087 Base-Backbone interact. energy: -0.126 local terms energy: -163.217642 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -598.110472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.110472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.290251 (E_RNA) where: Base-Base interactions energy: -439.727 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.001 local terms energy: -158.562234 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -49.664 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: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -596.682986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.682986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.833274 (E_RNA) where: Base-Base interactions energy: -444.510 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.002 local terms energy: -152.321394 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -596.706739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.706739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.159585 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.045 local terms energy: -161.427615 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -567.307379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.307379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.575620 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.092 local terms energy: -150.885866 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.267 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -502.194158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.194158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.827224 (E_RNA) where: Base-Base interactions energy: -375.504 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.196 local terms energy: -130.126872 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -38.389 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: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -515.352756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.352756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.513167 (E_RNA) where: Base-Base interactions energy: -385.729 where: short stacking energy: -144.633 Base-Backbone interact. energy: -0.292 local terms energy: -131.492863 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -506.778089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.778089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.508177 (E_RNA) where: Base-Base interactions energy: -388.234 where: short stacking energy: -138.858 Base-Backbone interact. energy: -0.013 local terms energy: -119.776012 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -450.567561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.567561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.068708 (E_RNA) where: Base-Base interactions energy: -347.164 where: short stacking energy: -129.835 Base-Backbone interact. energy: 0.438 local terms energy: -118.342417 where: bonds (distance) C4'-P energy: -5.348 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 14.501 (S_DIST_RNA) chem. 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: -600.656413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.656413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.694202 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.123 local terms energy: -160.500078 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -599.925549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.068389 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.922 local terms energy: -157.386895 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -592.823446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.823446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.260061 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.156 local terms energy: -161.460402 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -587.306393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.306393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480795 (E_RNA) where: Base-Base interactions energy: -431.111 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.012 local terms energy: -156.358268 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -46.591 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: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -576.362766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.362766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.939733 (E_RNA) where: Base-Base interactions energy: -428.873 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.002 local terms energy: -148.065115 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -580.805244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.805244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.039707 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.001 local terms energy: -154.988871 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -518.997869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.997869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.126457 (E_RNA) where: Base-Base interactions energy: -386.349 where: short stacking energy: -141.083 Base-Backbone interact. energy: 6.110 local terms energy: -139.886841 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -494.783023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.783023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.187837 (E_RNA) where: Base-Base interactions energy: -375.596 where: short stacking energy: -138.229 Base-Backbone interact. energy: 0.404 local terms energy: -120.995809 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -38.595 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -497.216713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.216713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.049316 (E_RNA) where: Base-Base interactions energy: -374.983 where: short stacking energy: -139.789 Base-Backbone interact. energy: 1.204 local terms energy: -125.781821 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -469.264603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.264603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.139484 (E_RNA) where: Base-Base interactions energy: -358.031 where: short stacking energy: -137.275 Base-Backbone interact. energy: 0.620 local terms energy: -119.727788 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -606.551657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.551657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.730297 (E_RNA) where: Base-Base interactions energy: -446.424 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.000 local terms energy: -160.305733 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.470 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: 191 Temperature: 0.950000 Total energy: -598.264258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526884 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.014 local terms energy: -160.505093 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -594.721161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.721161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.045848 (E_RNA) where: Base-Base interactions energy: -440.461 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.002 local terms energy: -154.583527 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -591.113693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.113693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.311816 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.001 local terms energy: -152.987265 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -582.900333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.467763 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.003 local terms energy: -157.693433 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -578.754016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.754016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.944681 (E_RNA) where: Base-Base interactions energy: -429.591 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.019 local terms energy: -150.055237 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -530.594042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.594042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.032700 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.187 local terms energy: -136.389116 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -507.446877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.446877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.082393 (E_RNA) where: Base-Base interactions energy: -380.136 where: short stacking energy: -135.482 Base-Backbone interact. energy: 1.081 local terms energy: -129.333689 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -493.184754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.915743 (E_RNA) where: Base-Base interactions energy: -366.864 where: short stacking energy: -135.906 Base-Backbone interact. energy: 0.667 local terms energy: -129.718468 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -461.952777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.952777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.377513 (E_RNA) where: Base-Base interactions energy: -346.420 where: short stacking energy: -126.119 Base-Backbone interact. energy: -1.102 local terms energy: -124.504078 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -597.530447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.530447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101424 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.001 local terms energy: -170.946148 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -593.558673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.558673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.799312 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.291 local terms energy: -165.397820 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -590.347574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.347574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644591 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.002 local terms energy: -159.953044 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -592.141699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.141699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.314926 (E_RNA) where: Base-Base interactions energy: -436.551 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.042 local terms energy: -155.721972 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -587.593253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.050863 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.000 local terms energy: -163.018796 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -574.963603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.963603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.274373 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.001 local terms energy: -147.130984 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -493.136702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.136702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.274291 (E_RNA) where: Base-Base interactions energy: -371.424 where: short stacking energy: -134.001 Base-Backbone interact. energy: -0.035 local terms energy: -124.211808 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -529.509278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.509278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.208411 (E_RNA) where: Base-Base interactions energy: -383.176 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.149 local terms energy: -146.883339 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -42.172 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: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -466.621155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.621155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.424804 (E_RNA) where: Base-Base interactions energy: -344.260 where: short stacking energy: -130.316 Base-Backbone interact. energy: 4.250 local terms energy: -136.414797 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 9.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -494.257687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.257687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.153538 (E_RNA) where: Base-Base interactions energy: -370.989 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.312 local terms energy: -123.853198 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -39.034 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: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -610.947822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.947822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.269437 (E_RNA) where: Base-Base interactions energy: -441.128 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.001 local terms energy: -170.140700 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -606.851231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.851231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.097478 (E_RNA) where: Base-Base interactions energy: -448.428 where: short stacking energy: -173.660 Base-Backbone interact. energy: -0.001 local terms energy: -158.668552 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -599.271519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.417464 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.022 local terms energy: -157.906086 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -46.676 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -598.353121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.353121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.418540 (E_RNA) where: Base-Base interactions energy: -443.509 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.239 local terms energy: -154.670446 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.692 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: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -579.054306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.054306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.507340 (E_RNA) where: Base-Base interactions energy: -429.201 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.290 local terms energy: -150.107955 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -578.510150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.510150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.912033 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.001 local terms energy: -163.981466 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.558 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: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -489.355536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.355536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.457510 (E_RNA) where: Base-Base interactions energy: -366.520 where: short stacking energy: -138.045 Base-Backbone interact. energy: 0.455 local terms energy: -126.747831 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -507.205284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.205284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.869884 (E_RNA) where: Base-Base interactions energy: -365.529 where: short stacking energy: -129.355 Base-Backbone interact. energy: 1.097 local terms energy: -143.438330 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -40.414 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: 193 Temperature: 1.300000 Total energy: -470.501622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.501622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.551897 (E_RNA) where: Base-Base interactions energy: -342.360 where: short stacking energy: -125.277 Base-Backbone interact. energy: -1.773 local terms energy: -133.419522 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -488.832454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.832454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.719267 (E_RNA) where: Base-Base interactions energy: -365.357 where: short stacking energy: -130.232 Base-Backbone interact. energy: 1.476 local terms energy: -127.683034 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -606.919487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.919487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.473462 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.001 local terms energy: -170.034014 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -606.437233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.437233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.509613 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.001 local terms energy: -165.880962 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -51.845 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -604.510758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.568389 (E_RNA) where: Base-Base interactions energy: -439.534 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.002 local terms energy: -165.032722 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -50.628 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: 194 Temperature: 1.050000 Total energy: -598.379308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.379308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648902 (E_RNA) where: Base-Base interactions energy: -433.126 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.001 local terms energy: -165.522216 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -587.535604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.535604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.852414 (E_RNA) where: Base-Base interactions energy: -438.662 where: short stacking energy: -169.917 Base-Backbone interact. energy: 1.233 local terms energy: -153.194988 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -577.995158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.003875 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.000 local terms energy: -144.928279 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -521.348976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.348976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.717094 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.772 local terms energy: -127.324317 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -39.978 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: 194 Temperature: 1.250000 Total energy: -492.466746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.466746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.284523 (E_RNA) where: Base-Base interactions energy: -368.036 where: short stacking energy: -137.831 Base-Backbone interact. energy: 0.112 local terms energy: -128.234123 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -493.940842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.940842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.066379 (E_RNA) where: Base-Base interactions energy: -369.404 where: short stacking energy: -136.725 Base-Backbone interact. energy: -0.266 local terms energy: -127.396750 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -464.370572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.370572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.226762 (E_RNA) where: Base-Base interactions energy: -350.712 where: short stacking energy: -144.586 Base-Backbone interact. energy: 3.100 local terms energy: -128.615062 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 11.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -609.452747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.452747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.547172 (E_RNA) where: Base-Base interactions energy: -451.056 where: short stacking energy: -175.929 Base-Backbone interact. energy: -0.000 local terms energy: -158.646879 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -606.152785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.152785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.228365 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.002 local terms energy: -161.260500 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.147 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: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -601.009274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.009274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.205163 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.001 local terms energy: -167.955293 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -596.496154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.496154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743940 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.280 local terms energy: -159.474134 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -588.599448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.599448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.414756 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.028 local terms energy: -160.607195 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -578.792634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.792634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.127511 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.001 local terms energy: -158.164391 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -534.631515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.631515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.959683 (E_RNA) where: Base-Base interactions energy: -401.614 where: short stacking energy: -144.556 Base-Backbone interact. energy: -1.921 local terms energy: -131.424943 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -506.164682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.164682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.806780 (E_RNA) where: Base-Base interactions energy: -359.373 where: short stacking energy: -137.662 Base-Backbone interact. energy: -0.445 local terms energy: -146.988440 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -40.727 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: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -486.497459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.497459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.427181 (E_RNA) where: Base-Base interactions energy: -363.011 where: short stacking energy: -131.938 Base-Backbone interact. energy: -1.217 local terms energy: -125.256664 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -451.571394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.571394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.061897 (E_RNA) where: Base-Base interactions energy: -347.685 where: short stacking energy: -125.512 Base-Backbone interact. energy: 0.643 local terms energy: -117.019696 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 12.491 (S_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: 196 Temperature: 0.900000 Total energy: -611.134250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.134250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.257045 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.001 local terms energy: -169.820997 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -604.961360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.961360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.130805 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.042 local terms energy: -163.616916 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -52.364 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: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -600.915856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344603 (E_RNA) where: Base-Base interactions energy: -437.004 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.157 local terms energy: -164.183968 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -50.013 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -597.672440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.672440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.830214 (E_RNA) where: Base-Base interactions energy: -438.526 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.008 local terms energy: -159.295488 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.709 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: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -588.955076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178477 (E_RNA) where: Base-Base interactions energy: -427.556 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.004 local terms energy: -161.618321 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -576.299633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.299633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.540106 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.001 local terms energy: -148.405683 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -529.581867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.581867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.401436 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -150.434 Base-Backbone interact. energy: 0.496 local terms energy: -129.539053 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -515.321984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.321984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.464158 (E_RNA) where: Base-Base interactions energy: -381.555 where: short stacking energy: -141.512 Base-Backbone interact. energy: 0.637 local terms energy: -137.546865 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 3.142 (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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -475.348828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.348828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.273442 (E_RNA) where: Base-Base interactions energy: -366.146 where: short stacking energy: -139.967 Base-Backbone interact. energy: 1.395 local terms energy: -120.678185 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 9.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -486.379467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.379467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.693474 (E_RNA) where: Base-Base interactions energy: -364.190 where: short stacking energy: -128.214 Base-Backbone interact. energy: -0.009 local terms energy: -125.272760 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -607.303446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.303446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.525823 (E_RNA) where: Base-Base interactions energy: -439.754 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.010 local terms energy: -167.761657 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -599.885968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.015641 (E_RNA) where: Base-Base interactions energy: -444.264 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.001 local terms energy: -155.751274 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.509 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -602.304609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.304609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.590325 (E_RNA) where: Base-Base interactions energy: -437.469 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.017 local terms energy: -165.104431 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -51.992 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: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -584.189856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.189856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242221 (E_RNA) where: Base-Base interactions energy: -428.095 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.001 local terms energy: -156.250168 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -597.026917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.026917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.361904 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.003 local terms energy: -164.730484 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -580.567871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.567871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090609 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.002 local terms energy: -145.806628 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -530.272962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.272962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.713730 (E_RNA) where: Base-Base interactions energy: -394.775 where: short stacking energy: -147.719 Base-Backbone interact. energy: -0.577 local terms energy: -135.362005 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -42.268 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -511.017851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.017851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.723927 (E_RNA) where: Base-Base interactions energy: -365.094 where: short stacking energy: -135.316 Base-Backbone interact. energy: -1.563 local terms energy: -145.066482 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -467.380423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.380423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.946663 (E_RNA) where: Base-Base interactions energy: -357.818 where: short stacking energy: -131.892 Base-Backbone interact. energy: 1.923 local terms energy: -123.069842 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 11.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -474.050310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.050310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.064109 (E_RNA) where: Base-Base interactions energy: -363.368 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.054 local terms energy: -114.642154 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 4.014 (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: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -609.097650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.097650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.319102 (E_RNA) where: Base-Base interactions energy: -447.564 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.123 local terms energy: -161.632783 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -49.055 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -604.947398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.947398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068983 (E_RNA) where: Base-Base interactions energy: -444.646 where: short stacking energy: -170.881 Base-Backbone interact. energy: 0.792 local terms energy: -161.215276 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.284 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -599.312791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.312791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.451579 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.018 local terms energy: -159.562469 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -49.214 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: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -581.931152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.931152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.015811 (E_RNA) where: Base-Base interactions energy: -430.954 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.001 local terms energy: -151.060706 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -582.627947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.627947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.309267 (E_RNA) where: Base-Base interactions energy: -435.156 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.123 local terms energy: -148.030477 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -582.586029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.586029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.809377 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.002 local terms energy: -155.448134 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.776 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: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -531.550372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.550372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.471904 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.345 local terms energy: -143.944286 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -517.407632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.407632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.867545 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -147.675 Base-Backbone interact. energy: 0.805 local terms energy: -122.435165 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -485.944858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.944858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.544251 (E_RNA) where: Base-Base interactions energy: -361.732 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.006 local terms energy: -124.806222 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -38.811 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: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -466.796463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.796463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.041608 (E_RNA) where: Base-Base interactions energy: -350.911 where: short stacking energy: -128.276 Base-Backbone interact. energy: -1.300 local terms energy: -125.830663 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 11.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -604.631840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.631840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.804675 (E_RNA) where: Base-Base interactions energy: -445.602 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.003 local terms energy: -159.199170 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -603.713991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.822585 (E_RNA) where: Base-Base interactions energy: -443.799 where: short stacking energy: -176.458 Base-Backbone interact. energy: -0.001 local terms energy: -160.111338 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -596.212713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.212713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348995 (E_RNA) where: Base-Base interactions energy: -435.739 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.486 local terms energy: -160.123291 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -47.867 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: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -594.817722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.817722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.028666 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.000 local terms energy: -162.262853 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -49.912 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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -580.456711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.589218 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.197 local terms energy: -152.960841 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -577.718754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.718754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.826741 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.002 local terms energy: -153.154309 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -52.445 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -526.528858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.528858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.925045 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -149.691 Base-Backbone interact. energy: -0.110 local terms energy: -128.325693 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -38.870 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: 199 Temperature: 1.250000 Total energy: -522.610031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.610031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.376063 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -149.466 Base-Backbone interact. energy: -0.574 local terms energy: -127.212953 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -498.046145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.046145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.317211 (E_RNA) where: Base-Base interactions energy: -381.753 where: short stacking energy: -139.757 Base-Backbone interact. energy: 4.468 local terms energy: -122.033147 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -459.442699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.442699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.446394 (E_RNA) where: Base-Base interactions energy: -353.851 where: short stacking energy: -131.175 Base-Backbone interact. energy: -0.423 local terms energy: -114.172283 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 9.004 (S_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: 200 Temperature: 0.900000 Total energy: -610.453472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.453472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.582564 (E_RNA) where: Base-Base interactions energy: -441.254 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.041 local terms energy: -169.286865 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -51.365 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: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -600.119446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.119446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.243538 (E_RNA) where: Base-Base interactions energy: -438.500 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.001 local terms energy: -161.742256 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -51.974 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: 200 Temperature: 1.000000 Total energy: -596.021589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.021589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.190121 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -170.868 Base-Backbone interact. energy: 1.407 local terms energy: -160.454156 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -594.066413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.066413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470582 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.004 local terms energy: -156.399757 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -51.726 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -601.932606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103602 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.001 local terms energy: -157.846354 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -573.680215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.792808 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.002 local terms energy: -157.700650 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -527.540738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.540738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.477280 (E_RNA) where: Base-Base interactions energy: -390.580 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.812 local terms energy: -138.085409 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -509.155106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.155106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.038803 (E_RNA) where: Base-Base interactions energy: -379.689 where: short stacking energy: -136.466 Base-Backbone interact. energy: 1.385 local terms energy: -131.735332 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -480.279898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.279898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.470306 (E_RNA) where: Base-Base interactions energy: -363.566 where: short stacking energy: -136.833 Base-Backbone interact. energy: -0.304 local terms energy: -122.601084 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 6.190 (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: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -453.201980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.201980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.924451 (E_RNA) where: Base-Base interactions energy: -354.737 where: short stacking energy: -129.036 Base-Backbone interact. energy: -2.438 local terms energy: -107.380245 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -7.797 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 10.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -609.982871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.982871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.303938 (E_RNA) where: Base-Base interactions energy: -447.759 where: short stacking energy: -179.572 Base-Backbone interact. energy: -0.000 local terms energy: -162.544163 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -51.637 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: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -601.519716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.519716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.873069 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.002 local terms energy: -167.611697 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -602.467538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.467538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.630622 (E_RNA) where: Base-Base interactions energy: -437.963 where: short stacking energy: -173.128 Base-Backbone interact. energy: -0.000 local terms energy: -164.667511 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.731 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: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -591.247744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.247744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476018 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.198 local terms energy: -153.961435 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -581.506444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.506444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.744876 (E_RNA) where: Base-Base interactions energy: -426.817 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.001 local terms energy: -154.926456 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.769 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: 201 Temperature: 1.150000 Total energy: -575.131057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.131057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.304909 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.016 local terms energy: -146.337779 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -523.272457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.272457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.800219 (E_RNA) where: Base-Base interactions energy: -389.323 where: short stacking energy: -139.960 Base-Backbone interact. energy: -0.548 local terms energy: -133.929766 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -487.639620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.639620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.596206 (E_RNA) where: Base-Base interactions energy: -360.218 where: short stacking energy: -134.462 Base-Backbone interact. energy: -0.049 local terms energy: -130.329190 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -507.912609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.912609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.235239 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -142.172 Base-Backbone interact. energy: 2.862 local terms energy: -118.196751 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -34.530 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: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -458.591913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.591913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.372108 (E_RNA) where: Base-Base interactions energy: -347.188 where: short stacking energy: -124.288 Base-Backbone interact. energy: 2.020 local terms energy: -129.625150 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 15.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -612.443451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.443451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.594113 (E_RNA) where: Base-Base interactions energy: -447.082 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.000 local terms energy: -165.512153 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -51.022 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: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -608.597840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.597840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.632110 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.001 local terms energy: -167.873752 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -606.205890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.205890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.592782 (E_RNA) where: Base-Base interactions energy: -444.763 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.001 local terms energy: -161.828006 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.377 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: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -585.941312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.941312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.260541 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.331 local terms energy: -153.850719 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.820 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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -580.935369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.935369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.545183 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.010 local terms energy: -157.289794 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -564.342756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.342756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.362464 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.001 local terms energy: -137.731432 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -49.147 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: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -492.833616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.833616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.136968 (E_RNA) where: Base-Base interactions energy: -354.919 where: short stacking energy: -128.735 Base-Backbone interact. energy: -0.101 local terms energy: -140.223634 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -512.515734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.515734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.136923 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.716 local terms energy: -137.277618 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 4.621 (S_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: 202 Temperature: 1.300000 Total energy: -494.050845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.050845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.708136 (E_RNA) where: Base-Base interactions energy: -375.086 where: short stacking energy: -137.446 Base-Backbone interact. energy: -1.193 local terms energy: -118.428882 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -448.655758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.655758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.313475 (E_RNA) where: Base-Base interactions energy: -345.224 where: short stacking energy: -134.287 Base-Backbone interact. energy: 1.632 local terms energy: -117.720984 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 12.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -611.076958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.076958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.267747 (E_RNA) where: Base-Base interactions energy: -449.895 where: short stacking energy: -174.456 Base-Backbone interact. energy: -0.001 local terms energy: -161.372078 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -600.900505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.900505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164375 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.004 local terms energy: -163.310173 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -593.970896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.970896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051146 (E_RNA) where: Base-Base interactions energy: -430.297 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.041 local terms energy: -163.712615 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.412 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: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -587.033025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.033025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.369984 (E_RNA) where: Base-Base interactions energy: -437.165 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.000 local terms energy: -150.205026 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -579.308972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.308972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736245 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.001 local terms energy: -153.765324 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -507.377124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.377124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.848947 (E_RNA) where: Base-Base interactions energy: -373.616 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.046 local terms energy: -135.186902 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -563.151707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.422575 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.002 local terms energy: -142.761574 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -50.405 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: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -523.225802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.225802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.685417 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -141.208 Base-Backbone interact. energy: 0.369 local terms energy: -137.857371 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -480.944099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.944099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.418406 (E_RNA) where: Base-Base interactions energy: -355.426 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.045 local terms energy: -126.947621 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -436.078233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.078233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.003463 (E_RNA) where: Base-Base interactions energy: -331.404 where: short stacking energy: -121.275 Base-Backbone interact. energy: 1.427 local terms energy: -117.186606 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 10.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -606.232273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.232273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.406151 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.001 local terms energy: -166.417108 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -600.813591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.813591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.016062 (E_RNA) where: Base-Base interactions energy: -449.342 where: short stacking energy: -176.048 Base-Backbone interact. energy: -0.001 local terms energy: -152.881393 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -590.960473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.960473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.655836 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.007 local terms energy: -165.281493 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -589.459042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.459042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.745275 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.012 local terms energy: -154.616790 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -50.550 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -573.102769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.102769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.749811 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.011 local terms energy: -158.852345 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -51.334 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: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -517.752810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.752810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.723429 (E_RNA) where: Base-Base interactions energy: -379.327 where: short stacking energy: -141.685 Base-Backbone interact. energy: -0.010 local terms energy: -141.385852 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -515.674572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.674572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.951284 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.817 local terms energy: -129.439432 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -552.094940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.094940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.468920 (E_RNA) where: Base-Base interactions energy: -405.599 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.315 local terms energy: -147.225746 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -506.151391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.151391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.904046 (E_RNA) where: Base-Base interactions energy: -365.075 where: short stacking energy: -137.629 Base-Backbone interact. energy: 0.421 local terms energy: -144.851677 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -430.165929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.165929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.702931 (E_RNA) where: Base-Base interactions energy: -327.815 where: short stacking energy: -125.799 Base-Backbone interact. energy: 0.741 local terms energy: -122.851522 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 14.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -609.058136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.058136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.346827 (E_RNA) where: Base-Base interactions energy: -442.927 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.000 local terms energy: -166.419847 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -596.014462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.014462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.298142 (E_RNA) where: Base-Base interactions energy: -439.693 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.043 local terms energy: -156.561763 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -602.590766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.590766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.683869 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.128 local terms energy: -159.427139 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.442 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: 205 Temperature: 1.050000 Total energy: -586.952014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.952014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.119880 (E_RNA) where: Base-Base interactions energy: -427.206 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.012 local terms energy: -159.902191 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -575.520846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.520846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035719 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.001 local terms energy: -148.336627 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.390 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: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -506.716191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.716191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.291870 (E_RNA) where: Base-Base interactions energy: -377.587 where: short stacking energy: -138.736 Base-Backbone interact. energy: -0.003 local terms energy: -131.702200 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -516.222521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.222521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.893932 (E_RNA) where: Base-Base interactions energy: -371.181 where: short stacking energy: -137.779 Base-Backbone interact. energy: 2.928 local terms energy: -150.640904 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -40.553 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: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -510.718133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.718133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.893527 (E_RNA) where: Base-Base interactions energy: -375.610 where: short stacking energy: -138.087 Base-Backbone interact. energy: -0.584 local terms energy: -135.699634 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -547.867446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.867446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.028032 (E_RNA) where: Base-Base interactions energy: -407.204 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.011 local terms energy: -140.813637 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -47.648 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -440.307027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.307027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.372953 (E_RNA) where: Base-Base interactions energy: -326.675 where: short stacking energy: -126.340 Base-Backbone interact. energy: -0.124 local terms energy: -124.075218 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -614.049046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.049046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.324125 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -172.108 Base-Backbone interact. energy: -0.001 local terms energy: -170.426791 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -50.716 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: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -602.880475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.880475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.187540 (E_RNA) where: Base-Base interactions energy: -439.417 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.001 local terms energy: -164.055212 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -592.286143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.286143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.532644 (E_RNA) where: Base-Base interactions energy: -435.275 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.642 local terms energy: -156.616318 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -49.832 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: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -595.191785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.191785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.420660 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.001 local terms energy: -156.526090 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -50.971 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: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -581.849322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.849322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.944520 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.001 local terms energy: -151.373540 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -497.262590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.262590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.133357 (E_RNA) where: Base-Base interactions energy: -361.447 where: short stacking energy: -129.823 Base-Backbone interact. energy: -1.398 local terms energy: -137.288559 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 2.871 (S_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: 206 Temperature: 1.200000 Total energy: -510.026711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.026711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.676775 (E_RNA) where: Base-Base interactions energy: -373.454 where: short stacking energy: -133.811 Base-Backbone interact. energy: 1.000 local terms energy: -138.222770 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -510.381318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.381318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.596805 (E_RNA) where: Base-Base interactions energy: -377.242 where: short stacking energy: -145.707 Base-Backbone interact. energy: -2.379 local terms energy: -133.975834 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -541.790565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.790565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.349966 (E_RNA) where: Base-Base interactions energy: -405.529 where: short stacking energy: -150.127 Base-Backbone interact. energy: 0.829 local terms energy: -137.650208 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -462.622426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.622426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.019206 (E_RNA) where: Base-Base interactions energy: -337.025 where: short stacking energy: -128.248 Base-Backbone interact. energy: 1.485 local terms energy: -140.479803 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 13.397 (S_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: 207 Temperature: 0.900000 Total energy: -601.675220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.675220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.786981 (E_RNA) where: Base-Base interactions energy: -435.035 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.001 local terms energy: -166.750435 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -596.362290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.362290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.805184 (E_RNA) where: Base-Base interactions energy: -432.005 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.211 local terms energy: -164.588947 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -594.070094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.070094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.193522 (E_RNA) where: Base-Base interactions energy: -433.321 where: short stacking energy: -165.447 Base-Backbone interact. energy: 0.205 local terms energy: -161.078188 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.225 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -597.624939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.624939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.093063 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -168.114 Base-Backbone interact. energy: 0.824 local terms energy: -164.480952 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.166 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: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -578.076341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.076341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.497096 (E_RNA) where: Base-Base interactions energy: -427.912 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.001 local terms energy: -150.584561 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.247 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: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -518.217097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.796780 (E_RNA) where: Base-Base interactions energy: -384.836 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.400 local terms energy: -138.561333 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 5.580 (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: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -479.494740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.494740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.561519 (E_RNA) where: Base-Base interactions energy: -350.183 where: short stacking energy: -138.858 Base-Backbone interact. energy: -0.462 local terms energy: -134.916526 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -559.736702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.736702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.879485 (E_RNA) where: Base-Base interactions energy: -407.602 where: short stacking energy: -153.851 Base-Backbone interact. energy: -0.043 local terms energy: -152.234698 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -531.129281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.129281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.462565 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.651 local terms energy: -133.390146 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -450.867118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.867118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.721349 (E_RNA) where: Base-Base interactions energy: -340.505 where: short stacking energy: -124.298 Base-Backbone interact. energy: -0.463 local terms energy: -119.752749 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 9.854 (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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -603.588956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.588956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.051703 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.006 local terms energy: -163.587884 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -606.914119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.914119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.025297 (E_RNA) where: Base-Base interactions energy: -448.706 where: short stacking energy: -174.759 Base-Backbone interact. energy: -0.001 local terms energy: -158.317970 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -602.063595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.063595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.265959 (E_RNA) where: Base-Base interactions energy: -439.236 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.001 local terms energy: -163.029662 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -588.113278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.299850 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.157 local terms energy: -158.500592 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.056 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: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -589.401723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.401723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.749319 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.001 local terms energy: -159.535347 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -523.566547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.566547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.950106 (E_RNA) where: Base-Base interactions energy: -387.948 where: short stacking energy: -144.600 Base-Backbone interact. energy: -2.005 local terms energy: -135.996935 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -559.759242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.759242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.580038 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.002 local terms energy: -139.202528 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -467.404772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.404772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.189229 (E_RNA) where: Base-Base interactions energy: -346.468 where: short stacking energy: -128.250 Base-Backbone interact. energy: -0.282 local terms energy: -125.439584 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 4.784 (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: 208 Temperature: 1.300000 Total energy: -472.417532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.417532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.852637 (E_RNA) where: Base-Base interactions energy: -355.738 where: short stacking energy: -132.413 Base-Backbone interact. energy: 4.677 local terms energy: -123.791738 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -38.459 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: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -455.220157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.220157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.829439 (E_RNA) where: Base-Base interactions energy: -339.523 where: short stacking energy: -125.808 Base-Backbone interact. energy: -0.085 local terms energy: -125.221326 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -603.479604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.479604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556431 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.043 local terms energy: -159.275796 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.192 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: 209 Temperature: 0.950000 Total energy: -605.083597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.083597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141046 (E_RNA) where: Base-Base interactions energy: -443.963 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.001 local terms energy: -161.176238 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -48.963 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: 209 Temperature: 1.000000 Total energy: -593.418331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.418331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714804 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.002 local terms energy: -168.581557 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -47.796 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -598.703066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.703066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.904695 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.156 local terms energy: -154.646261 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -48.973 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: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -595.261723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.508510 (E_RNA) where: Base-Base interactions energy: -438.298 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.001 local terms energy: -157.209887 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.920 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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -559.708585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.708585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.101096 (E_RNA) where: Base-Base interactions energy: -411.488 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.002 local terms energy: -148.611988 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -45.098 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: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -516.218076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.218076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.975266 (E_RNA) where: Base-Base interactions energy: -377.207 where: short stacking energy: -138.535 Base-Backbone interact. energy: -0.631 local terms energy: -139.136978 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -500.036045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.036045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.180683 (E_RNA) where: Base-Base interactions energy: -374.740 where: short stacking energy: -135.694 Base-Backbone interact. energy: 1.234 local terms energy: -129.006154 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -460.023943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.023943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.741893 (E_RNA) where: Base-Base interactions energy: -332.185 where: short stacking energy: -131.546 Base-Backbone interact. energy: -0.086 local terms energy: -133.470127 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -429.502015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.502015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.910776 (E_RNA) where: Base-Base interactions energy: -310.939 where: short stacking energy: -130.563 Base-Backbone interact. energy: -0.572 local terms energy: -131.057715 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 12.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -605.896554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.896554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.020786 (E_RNA) where: Base-Base interactions energy: -445.261 where: short stacking energy: -177.456 Base-Backbone interact. energy: -0.239 local terms energy: -160.520861 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.406 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: 210 Temperature: 0.950000 Total energy: -598.457471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.457471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790530 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.156 local terms energy: -167.332509 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -592.161881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383344 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.001 local terms energy: -160.224045 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -591.236459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.585150 (E_RNA) where: Base-Base interactions energy: -428.987 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.001 local terms energy: -162.597298 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -50.035 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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -580.292650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.292650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588072 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.003 local terms energy: -161.016916 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -584.407762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.984051 (E_RNA) where: Base-Base interactions energy: -423.839 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.001 local terms energy: -161.143465 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -532.438728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.438728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.996279 (E_RNA) where: Base-Base interactions energy: -390.697 where: short stacking energy: -144.747 Base-Backbone interact. energy: 0.231 local terms energy: -142.628525 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -494.664945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.664945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.499666 (E_RNA) where: Base-Base interactions energy: -366.426 where: short stacking energy: -132.062 Base-Backbone interact. energy: 4.289 local terms energy: -134.362807 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -458.419187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.419187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.703005 (E_RNA) where: Base-Base interactions energy: -347.538 where: short stacking energy: -138.091 Base-Backbone interact. energy: -0.031 local terms energy: -123.133773 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 12.284 (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: 210 Temperature: 1.350000 Total energy: -440.820523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.820523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.245248 (E_RNA) where: Base-Base interactions energy: -331.890 where: short stacking energy: -126.877 Base-Backbone interact. energy: -0.616 local terms energy: -112.739924 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 4.425 (S_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: -600.527866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.527866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.805475 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -171.611 Base-Backbone interact. energy: -0.000 local terms energy: -163.302533 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -604.207231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.207231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.396287 (E_RNA) where: Base-Base interactions energy: -445.496 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.001 local terms energy: -158.899415 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -595.331712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458289 (E_RNA) where: Base-Base interactions energy: -431.410 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.002 local terms energy: -164.046278 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.980 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -588.816541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.816541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.209094 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.001 local terms energy: -168.354718 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.313 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: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -592.577851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.577851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.853639 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.001 local terms energy: -163.630973 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -51.521 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: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -579.481485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.481485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657275 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.001 local terms energy: -150.896505 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -47.807 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -526.435390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.435390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.422087 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -142.895 Base-Backbone interact. energy: 0.512 local terms energy: -133.981354 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -508.495573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.495573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.988516 (E_RNA) where: Base-Base interactions energy: -376.922 where: short stacking energy: -132.316 Base-Backbone interact. energy: -0.387 local terms energy: -132.808521 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -465.148139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.148139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.392404 (E_RNA) where: Base-Base interactions energy: -352.728 where: short stacking energy: -132.235 Base-Backbone interact. energy: 5.401 local terms energy: -130.064598 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 12.244 (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: 211 Temperature: 1.350000 Total energy: -454.293516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.293516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.678950 (E_RNA) where: Base-Base interactions energy: -341.182 where: short stacking energy: -127.126 Base-Backbone interact. energy: -0.004 local terms energy: -114.492628 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -608.183509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.183509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.420960 (E_RNA) where: Base-Base interactions energy: -445.415 where: short stacking energy: -173.924 Base-Backbone interact. energy: -0.213 local terms energy: -162.792929 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -601.881578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.019511 (E_RNA) where: Base-Base interactions energy: -443.898 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.096 local terms energy: -158.025284 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -50.011 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -588.768281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.768281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.056381 (E_RNA) where: Base-Base interactions energy: -429.210 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.002 local terms energy: -160.007327 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -586.540651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.540651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.889225 (E_RNA) where: Base-Base interactions energy: -424.642 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.001 local terms energy: -162.246514 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.124 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -594.052627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.052627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.214603 (E_RNA) where: Base-Base interactions energy: -439.381 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.001 local terms energy: -154.833449 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -50.248 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: 212 Temperature: 1.150000 Total energy: -589.751022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041190 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.001 local terms energy: -156.740647 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -515.870901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.870901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.142800 (E_RNA) where: Base-Base interactions energy: -374.821 where: short stacking energy: -130.682 Base-Backbone interact. energy: -0.280 local terms energy: -141.042559 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -39.134 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: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -511.621785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.621785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.221247 (E_RNA) where: Base-Base interactions energy: -388.923 where: short stacking energy: -143.558 Base-Backbone interact. energy: 1.466 local terms energy: -124.764144 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -38.618 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -474.604778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.604778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.257833 (E_RNA) where: Base-Base interactions energy: -351.999 where: short stacking energy: -134.390 Base-Backbone interact. energy: -0.056 local terms energy: -124.202950 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -38.241 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: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -452.850524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.850524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.254349 (E_RNA) where: Base-Base interactions energy: -334.906 where: short stacking energy: -125.208 Base-Backbone interact. energy: -0.093 local terms energy: -128.255302 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 10.404 (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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -611.077738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.077738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.153059 (E_RNA) where: Base-Base interactions energy: -446.025 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.001 local terms energy: -165.126968 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -607.891118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.891118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.998953 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.007 local terms energy: -173.983992 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -51.745 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -600.782462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.782462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.919983 (E_RNA) where: Base-Base interactions energy: -444.135 where: short stacking energy: -173.476 Base-Backbone interact. energy: -0.002 local terms energy: -156.782815 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -592.745384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.745384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.109474 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.001 local terms energy: -162.690311 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -583.993945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.993945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.383150 (E_RNA) where: Base-Base interactions energy: -432.053 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.001 local terms energy: -152.329105 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -51.405 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: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -575.447591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338629 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.479 local terms energy: -159.570729 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.898 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -517.718560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.718560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.537413 (E_RNA) where: Base-Base interactions energy: -390.084 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.795 local terms energy: -127.657603 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -36.192 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: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -519.723663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.723663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.311042 (E_RNA) where: Base-Base interactions energy: -384.335 where: short stacking energy: -140.658 Base-Backbone interact. energy: -1.941 local terms energy: -135.028835 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -465.800331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.800331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.430187 (E_RNA) where: Base-Base interactions energy: -346.692 where: short stacking energy: -132.800 Base-Backbone interact. energy: 1.046 local terms energy: -123.783968 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -454.747137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.747137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.310809 (E_RNA) where: Base-Base interactions energy: -346.939 where: short stacking energy: -133.321 Base-Backbone interact. energy: -0.106 local terms energy: -122.265754 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 14.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -613.288704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.288704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.388211 (E_RNA) where: Base-Base interactions energy: -443.101 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.000 local terms energy: -173.144744 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -602.841920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.841920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.917213 (E_RNA) where: Base-Base interactions energy: -445.803 where: short stacking energy: -175.872 Base-Backbone interact. energy: -0.001 local terms energy: -157.112848 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -49.539 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -595.205604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.205604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522454 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.002 local terms energy: -163.462259 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -52.163 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: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -596.033837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.033837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.342473 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.007 local terms energy: -162.152557 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -50.959 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: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -584.316453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.316453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.500325 (E_RNA) where: Base-Base interactions energy: -425.325 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.000 local terms energy: -159.174361 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.815 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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -580.383103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.383103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.535880 (E_RNA) where: Base-Base interactions energy: -430.214 where: short stacking energy: -169.200 Base-Backbone interact. energy: 0.041 local terms energy: -150.362706 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -534.694202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.694202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.121602 (E_RNA) where: Base-Base interactions energy: -386.462 where: short stacking energy: -138.476 Base-Backbone interact. energy: -0.985 local terms energy: -147.674048 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -521.339710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.339710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.017401 (E_RNA) where: Base-Base interactions energy: -385.158 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.346 local terms energy: -136.983650 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -466.392840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.392840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.829835 (E_RNA) where: Base-Base interactions energy: -343.708 where: short stacking energy: -127.861 Base-Backbone interact. energy: -0.030 local terms energy: -128.092465 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -451.687166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.687166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.517826 (E_RNA) where: Base-Base interactions energy: -347.228 where: short stacking energy: -142.882 Base-Backbone interact. energy: 0.261 local terms energy: -118.551591 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 13.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -612.672253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.672253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.731258 (E_RNA) where: Base-Base interactions energy: -453.484 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.001 local terms energy: -159.561429 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -607.446873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.446873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.566590 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.002 local terms energy: -169.956109 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -596.869876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.869876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.336306 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.001 local terms energy: -165.701678 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -600.002224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.002224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253353 (E_RNA) where: Base-Base interactions energy: -438.858 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.019 local terms energy: -161.376847 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -51.673 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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -584.754195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.754195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.118178 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.000 local terms energy: -156.659518 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.181 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: 215 Temperature: 1.150000 Total energy: -528.565181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.565181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.135955 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.631 local terms energy: -128.832477 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -569.108090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.242265 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.010 local terms energy: -151.298933 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -512.928487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.928487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.738902 (E_RNA) where: Base-Base interactions energy: -382.736 where: short stacking energy: -140.670 Base-Backbone interact. energy: 1.409 local terms energy: -133.412741 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -442.910702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.910702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.697975 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -126.595 Base-Backbone interact. energy: -0.680 local terms energy: -121.158805 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -453.807328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.807328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.435277 (E_RNA) where: Base-Base interactions energy: -342.686 where: short stacking energy: -133.884 Base-Backbone interact. energy: 1.069 local terms energy: -124.818969 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 12.628 (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: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -613.715712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.715712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.778445 (E_RNA) where: Base-Base interactions energy: -444.278 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.270 local terms energy: -169.230787 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -601.942342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.942342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.298782 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.175 local terms energy: -163.077294 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -598.805937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.805937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.089469 (E_RNA) where: Base-Base interactions energy: -434.319 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.815 local terms energy: -163.954922 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -51.037 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: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -587.132373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.132373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388387 (E_RNA) where: Base-Base interactions energy: -433.467 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.157 local terms energy: -153.764900 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -581.189576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.189576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.419210 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.001 local terms energy: -154.614376 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -519.284406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.284406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.026651 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -139.943 Base-Backbone interact. energy: 1.833 local terms energy: -139.349213 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -514.172886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.172886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.814254 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -140.673 Base-Backbone interact. energy: -1.088 local terms energy: -127.029698 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -39.443 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: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -559.544938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.544938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.920678 (E_RNA) where: Base-Base interactions energy: -414.389 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.883 local terms energy: -144.648116 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -443.506069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.506069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.935283 (E_RNA) where: Base-Base interactions energy: -336.496 where: short stacking energy: -123.408 Base-Backbone interact. energy: 0.681 local terms energy: -114.120449 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -411.416072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.416072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.605833 (E_RNA) where: Base-Base interactions energy: -317.095 where: short stacking energy: -122.236 Base-Backbone interact. energy: 0.321 local terms energy: -106.831854 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 12.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -612.603532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.603532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.774567 (E_RNA) where: Base-Base interactions energy: -446.349 where: short stacking energy: -175.576 Base-Backbone interact. energy: -0.001 local terms energy: -166.424780 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -49.282 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -600.975495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.975495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.316763 (E_RNA) where: Base-Base interactions energy: -440.882 where: short stacking energy: -174.771 Base-Backbone interact. energy: -0.217 local terms energy: -160.218060 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -49.437 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -594.528441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.528441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.754744 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.002 local terms energy: -156.299822 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -585.788992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.788992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164658 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.003 local terms energy: -153.943248 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -580.047906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.047906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.605958 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.002 local terms energy: -157.151263 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -50.135 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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -510.977873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.977873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.910778 (E_RNA) where: Base-Base interactions energy: -371.973 where: short stacking energy: -131.402 Base-Backbone interact. energy: -0.409 local terms energy: -139.529023 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -523.937000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.937000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.933717 (E_RNA) where: Base-Base interactions energy: -390.861 where: short stacking energy: -148.746 Base-Backbone interact. energy: 0.422 local terms energy: -135.029676 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -559.481503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.481503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.715683 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.001 local terms energy: -143.991805 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -454.099632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.099632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.016930 (E_RNA) where: Base-Base interactions energy: -344.283 where: short stacking energy: -125.420 Base-Backbone interact. energy: -0.300 local terms energy: -114.433716 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -421.747933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.747933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.892600 (E_RNA) where: Base-Base interactions energy: -321.512 where: short stacking energy: -114.043 Base-Backbone interact. energy: -0.210 local terms energy: -109.170617 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 9.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -607.379703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.379703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.689627 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.002 local terms energy: -170.232428 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -603.324290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.324290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.591462 (E_RNA) where: Base-Base interactions energy: -447.012 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.002 local terms energy: -156.578256 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -595.216964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.586892 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.000 local terms energy: -167.283902 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -597.297846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.297846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739598 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.450 local terms energy: -161.842236 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -525.102752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.102752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.388864 (E_RNA) where: Base-Base interactions energy: -394.628 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.616 local terms energy: -131.145265 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -571.592423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.080502 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.044 local terms energy: -146.256132 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -48.738 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -576.520541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.012769 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.280 local terms energy: -151.166111 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -47.575 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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -516.096120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.096120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.889628 (E_RNA) where: Base-Base interactions energy: -379.598 where: short stacking energy: -141.816 Base-Backbone interact. energy: 1.275 local terms energy: -139.366725 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -455.885357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.885357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.826437 (E_RNA) where: Base-Base interactions energy: -328.137 where: short stacking energy: -124.065 Base-Backbone interact. energy: -1.504 local terms energy: -132.184536 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -434.145889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.145889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.411689 (E_RNA) where: Base-Base interactions energy: -343.009 where: short stacking energy: -135.584 Base-Backbone interact. energy: 4.190 local terms energy: -102.593221 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -613.878640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.878640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.055872 (E_RNA) where: Base-Base interactions energy: -446.979 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.000 local terms energy: -167.076387 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -50.702 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: 219 Temperature: 0.950000 Total energy: -607.754910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.754910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.998658 (E_RNA) where: Base-Base interactions energy: -439.699 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.001 local terms energy: -168.298320 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -50.958 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: 219 Temperature: 1.000000 Total energy: -601.631942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.631942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945445 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.005 local terms energy: -170.433666 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -49.854 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: 219 Temperature: 1.050000 Total energy: -603.304878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.304878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.656294 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -177.871 Base-Backbone interact. energy: -0.001 local terms energy: -159.596960 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -51.937 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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -538.978231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.978231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.539384 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -145.609 Base-Backbone interact. energy: 1.476 local terms energy: -142.593352 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -42.489 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: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -570.423830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.423830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340138 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.004 local terms energy: -154.134556 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.768 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -560.081092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.081092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.398617 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.001 local terms energy: -145.500461 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -48.042 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: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -520.115099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.115099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.599351 (E_RNA) where: Base-Base interactions energy: -386.338 where: short stacking energy: -148.691 Base-Backbone interact. energy: 0.425 local terms energy: -134.686233 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -42.916 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: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -457.685972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.685972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.931602 (E_RNA) where: Base-Base interactions energy: -347.409 where: short stacking energy: -129.844 Base-Backbone interact. energy: 3.125 local terms energy: -121.647742 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 8.246 (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: 219 Temperature: 1.350000 Total energy: -438.005842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.005842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.581756 (E_RNA) where: Base-Base interactions energy: -327.982 where: short stacking energy: -125.848 Base-Backbone interact. energy: 1.986 local terms energy: -124.585241 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 12.576 (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: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -612.141042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.141042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.273912 (E_RNA) where: Base-Base interactions energy: -443.491 where: short stacking energy: -175.432 Base-Backbone interact. energy: -0.002 local terms energy: -169.167122 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -603.797002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.797002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.024789 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.003 local terms energy: -162.531597 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.006 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: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -589.885841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.885841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.976513 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.005 local terms energy: -160.306803 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -49.229 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: 220 Temperature: 1.050000 Total energy: -589.017013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.017013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.238953 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.001 local terms energy: -156.108226 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -47.856 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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -588.833827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.833827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.003857 (E_RNA) where: Base-Base interactions energy: -432.309 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.002 local terms energy: -156.693075 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -528.788077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.788077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.562431 (E_RNA) where: Base-Base interactions energy: -395.338 where: short stacking energy: -146.523 Base-Backbone interact. energy: 1.897 local terms energy: -136.121406 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -564.948443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.948443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.120842 (E_RNA) where: Base-Base interactions energy: -415.398 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.005 local terms energy: -149.718165 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -512.620743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.620743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.103648 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -145.439 Base-Backbone interact. energy: 1.420 local terms energy: -121.403988 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -461.073604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.073604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.304946 (E_RNA) where: Base-Base interactions energy: -344.542 where: short stacking energy: -126.589 Base-Backbone interact. energy: -0.830 local terms energy: -125.932224 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 10.231 (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: 220 Temperature: 1.350000 Total energy: -417.013067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.013067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.335336 (E_RNA) where: Base-Base interactions energy: -308.164 where: short stacking energy: -110.381 Base-Backbone interact. energy: -0.341 local terms energy: -116.830434 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -606.348649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.348649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.375875 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.124 local terms energy: -168.012026 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -605.308216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.308216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.371799 (E_RNA) where: Base-Base interactions energy: -450.386 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.001 local terms energy: -154.984799 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.378 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: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -601.706685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.706685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.177100 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -165.379 Base-Backbone interact. energy: 0.039 local terms energy: -172.541124 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -51.763 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -592.109791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.109791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.441585 (E_RNA) where: Base-Base interactions energy: -432.308 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.002 local terms energy: -160.131928 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -579.716966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.716966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999676 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.009 local terms energy: -152.771356 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -570.841676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.841676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.345891 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.002 local terms energy: -152.999746 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -529.511170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.511170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.821270 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -149.471 Base-Backbone interact. energy: 1.408 local terms energy: -129.734780 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -38.247 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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -466.261251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.261251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.135970 (E_RNA) where: Base-Base interactions energy: -359.081 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.545 local terms energy: -118.510407 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -10.545 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 11.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -499.330702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.330702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.709001 (E_RNA) where: Base-Base interactions energy: -366.242 where: short stacking energy: -129.985 Base-Backbone interact. energy: 0.834 local terms energy: -136.881853 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -460.880548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.880548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.920476 (E_RNA) where: Base-Base interactions energy: -340.735 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.363 local terms energy: -123.822167 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -611.155400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.155400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204192 (E_RNA) where: Base-Base interactions energy: -447.347 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.001 local terms energy: -163.856566 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -52.379 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -603.208210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.648611 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.005 local terms energy: -165.362728 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -593.431902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.675924 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.002 local terms energy: -159.385403 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.158 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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -589.895835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952235 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.003 local terms energy: -154.122229 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -45.941 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: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -579.860653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.860653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063375 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.005 local terms energy: -149.191221 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -568.105538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543209 (E_RNA) where: Base-Base interactions energy: -422.236 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.005 local terms energy: -146.302159 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -528.865911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.865911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.161783 (E_RNA) where: Base-Base interactions energy: -385.691 where: short stacking energy: -144.800 Base-Backbone interact. energy: -1.304 local terms energy: -142.166343 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -455.094264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.094264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.749175 (E_RNA) where: Base-Base interactions energy: -339.341 where: short stacking energy: -130.515 Base-Backbone interact. energy: -0.452 local terms energy: -131.956104 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 16.655 (S_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: 222 Temperature: 1.300000 Total energy: -488.233447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.233447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.835666 (E_RNA) where: Base-Base interactions energy: -362.451 where: short stacking energy: -130.548 Base-Backbone interact. energy: 0.733 local terms energy: -128.117667 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -478.389409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.389409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.027630 (E_RNA) where: Base-Base interactions energy: -359.673 where: short stacking energy: -135.971 Base-Backbone interact. energy: -0.466 local terms energy: -123.888076 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -610.075062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.075062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.256712 (E_RNA) where: Base-Base interactions energy: -447.269 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.011 local terms energy: -162.976677 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -603.872113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.872113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.143484 (E_RNA) where: Base-Base interactions energy: -438.424 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.001 local terms energy: -165.717890 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -591.479010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.479010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.894872 (E_RNA) where: Base-Base interactions energy: -434.223 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.042 local terms energy: -157.629822 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.255 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: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -586.303436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.303436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.559010 (E_RNA) where: Base-Base interactions energy: -430.524 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.002 local terms energy: -156.033557 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -582.583476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.583476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.760303 (E_RNA) where: Base-Base interactions energy: -421.036 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.001 local terms energy: -161.723499 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -571.146110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.146110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.313070 (E_RNA) where: Base-Base interactions energy: -424.822 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.065 local terms energy: -146.426483 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -523.824739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.824739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.331995 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -148.077 Base-Backbone interact. energy: -0.534 local terms energy: -126.798893 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -500.561498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.561498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.057396 (E_RNA) where: Base-Base interactions energy: -377.401 where: short stacking energy: -136.494 Base-Backbone interact. energy: 8.805 local terms energy: -132.497744 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -466.939754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.939754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.632219 (E_RNA) where: Base-Base interactions energy: -346.067 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.301 local terms energy: -133.264498 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 12.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -498.495263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.495263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.346818 (E_RNA) where: Base-Base interactions energy: -364.786 where: short stacking energy: -140.403 Base-Backbone interact. energy: -0.515 local terms energy: -134.046141 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -606.229473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.229473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.553914 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.575 local terms energy: -163.479215 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -51.652 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -604.364773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.364773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704439 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.590 local terms energy: -165.842791 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -51.000 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -591.126924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.126924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234357 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.013 local terms energy: -156.704122 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -50.293 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -589.249502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.249502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.459656 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.290 local terms energy: -148.780171 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.762 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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -564.911298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.911298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.151641 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.251 local terms energy: -146.010129 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -50.583 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -561.178788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.178788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.496953 (E_RNA) where: Base-Base interactions energy: -413.577 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.067 local terms energy: -147.852216 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -46.361 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: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -526.504005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.504005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.071810 (E_RNA) where: Base-Base interactions energy: -387.384 where: short stacking energy: -141.907 Base-Backbone interact. energy: 2.977 local terms energy: -143.384593 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -517.295578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.295578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.579386 (E_RNA) where: Base-Base interactions energy: -394.339 where: short stacking energy: -152.824 Base-Backbone interact. energy: 0.349 local terms energy: -125.054078 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -533.797000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.797000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.054836 (E_RNA) where: Base-Base interactions energy: -397.752 where: short stacking energy: -153.981 Base-Backbone interact. energy: 0.649 local terms energy: -136.952370 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -43.854 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: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -453.072719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.072719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.303224 (E_RNA) where: Base-Base interactions energy: -328.701 where: short stacking energy: -124.855 Base-Backbone interact. energy: -0.415 local terms energy: -133.186590 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 9.231 (S_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: 225 Temperature: 0.900000 Total energy: -607.196420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.297312 (E_RNA) where: Base-Base interactions energy: -439.709 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.001 local terms energy: -167.587310 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.042 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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -606.076662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.076662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.281798 (E_RNA) where: Base-Base interactions energy: -440.866 where: short stacking energy: -168.574 Base-Backbone interact. energy: 0.226 local terms energy: -165.641537 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -594.756079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.756079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910293 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.002 local terms energy: -163.183687 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.455 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -590.364051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.364051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685826 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.041 local terms energy: -166.917106 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -571.611590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.611590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673892 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.021 local terms energy: -141.284812 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -49.570 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -574.859489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.859489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.580551 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.004 local terms energy: -154.387781 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.829 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: 225 Temperature: 1.200000 Total energy: -532.754744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.754744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.501820 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -146.226 Base-Backbone interact. energy: 1.258 local terms energy: -136.134097 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -553.147323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.147323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.343545 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.569 local terms energy: -144.205460 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -502.732112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.732112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.278132 (E_RNA) where: Base-Base interactions energy: -382.491 where: short stacking energy: -143.022 Base-Backbone interact. energy: 0.069 local terms energy: -121.365727 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -461.803753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.803753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426014 (E_RNA) where: Base-Base interactions energy: -362.060 where: short stacking energy: -139.649 Base-Backbone interact. energy: 4.276 local terms energy: -115.641724 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 11.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -604.883090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.883090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.236985 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.020 local terms energy: -169.259388 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -52.478 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: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -605.896093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.896093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.162420 (E_RNA) where: Base-Base interactions energy: -443.066 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.197 local terms energy: -162.899609 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.919 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -589.755849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.755849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.023328 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.288 local terms energy: -160.251521 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -47.776 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -585.290117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.931955 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.041 local terms energy: -159.308391 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -48.469 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: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -579.119081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.119081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.254494 (E_RNA) where: Base-Base interactions energy: -416.462 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.001 local terms energy: -162.791312 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.319 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: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -577.463650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.463650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742434 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.001 local terms energy: -148.107274 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -51.140 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: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -554.918964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.918964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.289070 (E_RNA) where: Base-Base interactions energy: -407.796 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.285 local terms energy: -147.208187 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -43.870 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: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -516.257258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.257258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.304858 (E_RNA) where: Base-Base interactions energy: -381.184 where: short stacking energy: -142.155 Base-Backbone interact. energy: -0.079 local terms energy: -136.040949 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -43.269 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: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -517.932456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.932456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.225732 (E_RNA) where: Base-Base interactions energy: -389.320 where: short stacking energy: -141.807 Base-Backbone interact. energy: 1.729 local terms energy: -130.634406 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -39.646 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: 226 Temperature: 1.350000 Total energy: -451.144611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.144611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.274353 (E_RNA) where: Base-Base interactions energy: -333.673 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.523 local terms energy: -127.077829 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 10.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -605.215892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.215892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.365881 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.167 local terms energy: -162.112814 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -52.366 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: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -597.865657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.865657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.053405 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.001 local terms energy: -156.785271 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -50.474 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -594.411712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.411712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.844925 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.000 local terms energy: -159.664791 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.033 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: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -592.800587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.800587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.104140 (E_RNA) where: Base-Base interactions energy: -435.107 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.026 local terms energy: -157.971500 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -49.767 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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -576.145921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.145921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.498859 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.042 local terms energy: -146.411467 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -552.829710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.829710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.051186 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.251 local terms energy: -141.027166 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -576.303846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.303846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792986 (E_RNA) where: Base-Base interactions energy: -414.212 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.004 local terms energy: -162.576959 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.950 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -538.594575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.594575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.459602 (E_RNA) where: Base-Base interactions energy: -392.000 where: short stacking energy: -143.875 Base-Backbone interact. energy: 1.400 local terms energy: -148.859635 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -502.890501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.890501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.673271 (E_RNA) where: Base-Base interactions energy: -372.144 where: short stacking energy: -138.908 Base-Backbone interact. energy: 4.524 local terms energy: -137.053061 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -467.439652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.439652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.210300 (E_RNA) where: Base-Base interactions energy: -364.447 where: short stacking energy: -138.023 Base-Backbone interact. energy: 2.032 local terms energy: -115.795287 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 10.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -606.452211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.452211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896446 (E_RNA) where: Base-Base interactions energy: -439.974 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.322 local terms energy: -166.600120 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -598.345083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.345083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.502168 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.001 local terms energy: -159.471559 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -595.903524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.903524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.271441 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.177 local terms energy: -153.488109 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -586.411372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.411372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.713488 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.578 local terms energy: -147.861774 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -49.620 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -563.305802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.305802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.156724 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.039 local terms energy: -141.435050 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -579.528829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.528829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.683570 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.002 local terms energy: -153.056224 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.174 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: 228 Temperature: 1.200000 Total energy: -573.019944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.019944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.541233 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.017 local terms energy: -144.206122 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -518.851127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.851127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.503376 (E_RNA) where: Base-Base interactions energy: -388.929 where: short stacking energy: -140.995 Base-Backbone interact. energy: 5.351 local terms energy: -135.925944 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -41.352 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: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -515.820020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.820020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.051067 (E_RNA) where: Base-Base interactions energy: -388.388 where: short stacking energy: -148.710 Base-Backbone interact. energy: -0.961 local terms energy: -126.701878 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -40.574 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: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -451.212727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.212727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.297743 (E_RNA) where: Base-Base interactions energy: -349.664 where: short stacking energy: -131.632 Base-Backbone interact. energy: 0.134 local terms energy: -114.768257 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 13.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -606.060550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.060550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075103 (E_RNA) where: Base-Base interactions energy: -442.602 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.001 local terms energy: -163.472873 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -605.136300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.136300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.300257 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.006 local terms energy: -164.113249 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -596.174562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.174562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.351309 (E_RNA) where: Base-Base interactions energy: -440.753 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.001 local terms energy: -155.596940 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.680 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -587.956278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.956278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099250 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.005 local terms energy: -157.593798 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.230 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -575.086358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.370055 (E_RNA) where: Base-Base interactions energy: -420.831 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.178 local terms energy: -154.360212 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -578.158784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.158784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.694982 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.247 local terms energy: -159.361256 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -568.054976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616660 (E_RNA) where: Base-Base interactions energy: -417.579 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.002 local terms energy: -151.035992 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.479 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: 229 Temperature: 1.250000 Total energy: -522.879731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.879731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.426134 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -145.548 Base-Backbone interact. energy: 1.341 local terms energy: -127.971046 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -507.394513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.394513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.867359 (E_RNA) where: Base-Base interactions energy: -380.878 where: short stacking energy: -132.402 Base-Backbone interact. energy: -0.529 local terms energy: -129.460172 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -35.717 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: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -445.315633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.315633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.840769 (E_RNA) where: Base-Base interactions energy: -326.567 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.133 local terms energy: -130.140500 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 11.525 (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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -609.976676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.976676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.144301 (E_RNA) where: Base-Base interactions energy: -442.300 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.000 local terms energy: -167.843915 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -51.882 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: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -599.903401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.903401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.413172 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.000 local terms energy: -167.984186 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -595.979280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.979280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192688 (E_RNA) where: Base-Base interactions energy: -445.763 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.042 local terms energy: -150.388525 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -587.641450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.641450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.725903 (E_RNA) where: Base-Base interactions energy: -442.270 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.001 local terms energy: -145.455180 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.053 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -568.612679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.975096 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.257 local terms energy: -150.833987 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -45.325 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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -566.526261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.526261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.803794 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.060 local terms energy: -145.284366 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -532.645354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.645354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.307285 (E_RNA) where: Base-Base interactions energy: -395.918 where: short stacking energy: -149.683 Base-Backbone interact. energy: 0.150 local terms energy: -138.508625 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -576.241762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.241762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.581375 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.002 local terms energy: -155.359182 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -51.304 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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -501.929356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.929356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.479164 (E_RNA) where: Base-Base interactions energy: -370.921 where: short stacking energy: -133.414 Base-Backbone interact. energy: 3.188 local terms energy: -136.770948 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -457.072852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.072852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.556629 (E_RNA) where: Base-Base interactions energy: -343.545 where: short stacking energy: -121.251 Base-Backbone interact. energy: -0.504 local terms energy: -122.507976 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -608.449977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.449977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.704200 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.004 local terms energy: -168.214227 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -601.004433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.004433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.034987 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.007 local terms energy: -168.256914 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -593.267084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.620619 (E_RNA) where: Base-Base interactions energy: -432.946 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.010 local terms energy: -160.665302 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -590.460512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.460512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548959 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.004 local terms energy: -163.331215 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -592.946573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.946573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.995199 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.006 local terms energy: -161.435348 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -50.945 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: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -553.328740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.328740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.838960 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.003 local terms energy: -138.572447 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -537.931231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.315463 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -151.361 Base-Backbone interact. energy: 3.175 local terms energy: -136.667181 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -40.513 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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -532.977079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.977079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.150736 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.780 local terms energy: -132.829551 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -558.457100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.457100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.037217 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.002 local terms energy: -153.179002 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -50.019 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: 231 Temperature: 1.350000 Total energy: -467.417241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.417241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.365961 (E_RNA) where: Base-Base interactions energy: -339.112 where: short stacking energy: -129.104 Base-Backbone interact. energy: -1.670 local terms energy: -138.583369 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 11.949 (S_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: 232 Temperature: 0.900000 Total energy: -603.526168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.596273 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.003 local terms energy: -166.119926 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -49.337 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -611.343442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.343442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.362543 (E_RNA) where: Base-Base interactions energy: -442.095 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.122 local terms energy: -169.145511 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.821 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -591.127358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.153004 (E_RNA) where: Base-Base interactions energy: -442.346 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.011 local terms energy: -148.795726 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -50.008 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: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -588.717481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.717481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.031812 (E_RNA) where: Base-Base interactions energy: -431.494 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.002 local terms energy: -158.272619 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -594.025898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.025898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.218997 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.001 local terms energy: -155.893110 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -564.335959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.583613 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.002 local terms energy: -145.752056 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -48.063 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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -520.567619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.567619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.191035 (E_RNA) where: Base-Base interactions energy: -382.890 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.004 local terms energy: -138.296378 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -40.596 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -529.963896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.963896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.163051 (E_RNA) where: Base-Base interactions energy: -394.089 where: short stacking energy: -156.587 Base-Backbone interact. energy: 1.586 local terms energy: -138.659535 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -557.291086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.291086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.547907 (E_RNA) where: Base-Base interactions energy: -413.426 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.001 local terms energy: -144.120674 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -48.126 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: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -466.260963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.260963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.019769 (E_RNA) where: Base-Base interactions energy: -345.113 where: short stacking energy: -134.656 Base-Backbone interact. energy: 0.555 local terms energy: -130.461608 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 8.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -611.963319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.963319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.085844 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -170.983 Base-Backbone interact. energy: 1.908 local terms energy: -171.108776 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -597.678920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.678920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.773325 (E_RNA) where: Base-Base interactions energy: -439.974 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.014 local terms energy: -157.785130 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -49.486 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: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -598.210055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.210055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.424093 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.174 local terms energy: -158.839461 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -48.665 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: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -590.244609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.244609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.643916 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.034 local terms energy: -154.802481 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -52.154 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: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -577.479022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.479022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649670 (E_RNA) where: Base-Base interactions energy: -433.351 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.001 local terms energy: -144.563458 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -520.076937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.076937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.362399 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.581 local terms energy: -133.584865 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -41.123 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -557.804199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.144629 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.007 local terms energy: -147.930478 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -560.585212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.585212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.112156 (E_RNA) where: Base-Base interactions energy: -412.241 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.122 local terms energy: -148.748746 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -522.015547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.015547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.197204 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.243 local terms energy: -139.344975 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -446.504804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.504804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.407051 (E_RNA) where: Base-Base interactions energy: -335.861 where: short stacking energy: -122.363 Base-Backbone interact. energy: -0.529 local terms energy: -123.016713 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 12.902 (S_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: 234 Temperature: 0.900000 Total energy: -604.281508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.281508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.500940 (E_RNA) where: Base-Base interactions energy: -440.466 where: short stacking energy: -171.540 Base-Backbone interact. energy: 0.080 local terms energy: -164.115468 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -51.394 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -595.902423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.342775 (E_RNA) where: Base-Base interactions energy: -431.698 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.165 local terms energy: -164.479405 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -591.861561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.861561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998889 (E_RNA) where: Base-Base interactions energy: -432.950 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.001 local terms energy: -159.047676 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -51.912 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -583.556323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.556323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.115897 (E_RNA) where: Base-Base interactions energy: -432.527 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.014 local terms energy: -151.575687 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -583.953096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.953096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038427 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.001 local terms energy: -158.532675 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.387 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -531.915857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.915857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.740432 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -141.064 Base-Backbone interact. energy: -0.185 local terms energy: -141.315698 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -574.812577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.812577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.440716 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.001 local terms energy: -159.225106 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -544.947750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.947750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.713887 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.005 local terms energy: -140.020511 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -523.028215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.028215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.381865 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -145.930 Base-Backbone interact. energy: 0.748 local terms energy: -135.303349 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -40.024 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: 234 Temperature: 1.350000 Total energy: -456.445975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.445975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.417021 (E_RNA) where: Base-Base interactions energy: -335.734 where: short stacking energy: -126.647 Base-Backbone interact. energy: 0.830 local terms energy: -129.512518 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 7.971 (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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -604.812163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.812163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.249721 (E_RNA) where: Base-Base interactions energy: -444.032 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.002 local terms energy: -161.214961 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -594.434627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.777644 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.000 local terms energy: -161.479812 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -47.611 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: 235 Temperature: 1.000000 Total energy: -594.798208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.052146 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.017 local terms energy: -158.631593 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -590.772382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.772382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908433 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.002 local terms energy: -149.090362 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -51.138 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -582.173405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.173405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.263873 (E_RNA) where: Base-Base interactions energy: -436.995 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.005 local terms energy: -145.263791 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -589.742560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.742560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.061953 (E_RNA) where: Base-Base interactions energy: -431.062 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.003 local terms energy: -158.997119 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.835 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -526.539279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.247720 (E_RNA) where: Base-Base interactions energy: -394.759 where: short stacking energy: -145.963 Base-Backbone interact. energy: -1.426 local terms energy: -131.062430 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -38.136 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -519.652091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.652091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.124098 (E_RNA) where: Base-Base interactions energy: -382.663 where: short stacking energy: -144.576 Base-Backbone interact. energy: 1.385 local terms energy: -138.846337 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -37.787 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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -558.039923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.050102 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.005 local terms energy: -133.419586 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -448.970339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.970339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.530522 (E_RNA) where: Base-Base interactions energy: -337.785 where: short stacking energy: -129.481 Base-Backbone interact. energy: 1.818 local terms energy: -120.563922 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 7.560 (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: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -612.393995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.393995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.653733 (E_RNA) where: Base-Base interactions energy: -446.222 where: short stacking energy: -174.239 Base-Backbone interact. energy: -0.008 local terms energy: -166.424058 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -600.223671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.223671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.360540 (E_RNA) where: Base-Base interactions energy: -437.308 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.001 local terms energy: -163.051949 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -599.940046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.940046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.962307 (E_RNA) where: Base-Base interactions energy: -438.076 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.041 local terms energy: -161.845643 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -592.378230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.663698 (E_RNA) where: Base-Base interactions energy: -439.130 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.290 local terms energy: -153.244188 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -47.848 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: 236 Temperature: 1.100000 Total energy: -585.724417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.724417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.863934 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.000 local terms energy: -156.639987 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.371 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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -577.108337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.108337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.244954 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.043 local terms energy: -150.718455 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -538.928574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.928574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.687817 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -140.969 Base-Backbone interact. energy: 0.278 local terms energy: -153.320847 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -504.132715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.132715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.362788 (E_RNA) where: Base-Base interactions energy: -372.105 where: short stacking energy: -140.441 Base-Backbone interact. energy: -1.829 local terms energy: -131.429132 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -557.207373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.207373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.561878 (E_RNA) where: Base-Base interactions energy: -411.733 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.015 local terms energy: -146.434517 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.355 (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: 236 Temperature: 1.350000 Total energy: -460.593037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.593037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.852284 (E_RNA) where: Base-Base interactions energy: -346.845 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.304 local terms energy: -123.702967 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 10.259 (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: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -602.290400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.290400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.497978 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.002 local terms energy: -165.186177 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -606.317925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.317925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.608652 (E_RNA) where: Base-Base interactions energy: -433.780 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.043 local terms energy: -172.785692 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -50.981 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: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -591.453615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.717191 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.001 local terms energy: -161.733540 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -610.384502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.384502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.446675 (E_RNA) where: Base-Base interactions energy: -442.590 where: short stacking energy: -176.636 Base-Backbone interact. energy: -0.002 local terms energy: -167.854379 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -50.830 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -584.212017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.212017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.612159 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.575 local terms energy: -157.183113 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -535.235348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.235348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447167 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -147.663 Base-Backbone interact. energy: 0.329 local terms energy: -146.714876 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -571.903934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.084819 (E_RNA) where: Base-Base interactions energy: -414.549 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.001 local terms energy: -157.534424 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -562.650710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.650710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.184243 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.280 local terms energy: -140.536703 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -494.560688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.560688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.583827 (E_RNA) where: Base-Base interactions energy: -378.962 where: short stacking energy: -145.735 Base-Backbone interact. energy: 3.027 local terms energy: -121.649271 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -447.887390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.887390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.900409 (E_RNA) where: Base-Base interactions energy: -336.661 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.371 local terms energy: -118.868975 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 8.013 (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: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -610.277983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.277983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.384398 (E_RNA) where: Base-Base interactions energy: -444.785 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.002 local terms energy: -165.597360 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -614.840213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.840213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.984128 (E_RNA) where: Base-Base interactions energy: -450.994 where: short stacking energy: -175.968 Base-Backbone interact. energy: -0.001 local terms energy: -163.989635 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -49.324 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -596.893248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.893248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112129 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.733 local terms energy: -158.963122 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -47.777 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: 238 Temperature: 1.050000 Total energy: -581.883786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.883786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.456655 (E_RNA) where: Base-Base interactions energy: -432.394 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.043 local terms energy: -150.020061 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -593.735828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894718 (E_RNA) where: Base-Base interactions energy: -445.004 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.001 local terms energy: -150.153709 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -537.258373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.258373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.014772 (E_RNA) where: Base-Base interactions energy: -392.790 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.975 local terms energy: -144.249394 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -41.701 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: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -572.283492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.283492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603149 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.001 local terms energy: -154.993211 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.752 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: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -568.327013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.443516 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.010 local terms energy: -139.946579 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -488.874970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.874970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.904724 (E_RNA) where: Base-Base interactions energy: -352.040 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.098 local terms energy: -140.932864 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -441.794429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.794429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.055219 (E_RNA) where: Base-Base interactions energy: -331.168 where: short stacking energy: -124.994 Base-Backbone interact. energy: -1.610 local terms energy: -120.277701 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 11.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -617.887488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.887488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.284050 (E_RNA) where: Base-Base interactions energy: -442.581 where: short stacking energy: -175.927 Base-Backbone interact. energy: -0.001 local terms energy: -175.702100 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -52.577 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: 239 Temperature: 0.950000 Total energy: -604.070750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.070750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.213009 (E_RNA) where: Base-Base interactions energy: -444.130 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.002 local terms energy: -160.081672 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.307 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: 239 Temperature: 1.000000 Total energy: -587.978759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.978759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.227612 (E_RNA) where: Base-Base interactions energy: -437.052 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.006 local terms energy: -151.169491 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -599.436415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.436415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.505032 (E_RNA) where: Base-Base interactions energy: -436.588 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.003 local terms energy: -164.600623 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -587.325749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.325749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.437501 (E_RNA) where: Base-Base interactions energy: -434.307 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.047 local terms energy: -153.083735 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.223 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: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -571.631112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.631112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.908873 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.001 local terms energy: -144.615793 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -49.567 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -509.658761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.658761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.063634 (E_RNA) where: Base-Base interactions energy: -375.140 where: short stacking energy: -132.871 Base-Backbone interact. energy: -0.557 local terms energy: -134.366900 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -485.597533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.597533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.893307 (E_RNA) where: Base-Base interactions energy: -360.279 where: short stacking energy: -129.912 Base-Backbone interact. energy: 0.461 local terms energy: -128.949021 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -554.633443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.633443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.861735 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.260 local terms energy: -148.598300 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.374 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -425.863097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.863097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.767802 (E_RNA) where: Base-Base interactions energy: -321.882 where: short stacking energy: -114.416 Base-Backbone interact. energy: 0.827 local terms energy: -116.039845 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 10.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -608.454775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.454775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.036002 (E_RNA) where: Base-Base interactions energy: -441.818 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.002 local terms energy: -167.215257 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -51.134 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: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -614.705531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.705531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.886511 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.156 local terms energy: -171.209576 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -52.690 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: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -594.647760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.647760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.794505 (E_RNA) where: Base-Base interactions energy: -439.128 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.199 local terms energy: -155.467864 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -583.542397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.542397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660887 (E_RNA) where: Base-Base interactions energy: -431.128 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.125 local terms energy: -152.407989 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -564.263531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.447778 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.009 local terms energy: -139.584434 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -48.359 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: 240 Temperature: 1.150000 Total energy: -577.401282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.401282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.073862 (E_RNA) where: Base-Base interactions energy: -425.200 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.003 local terms energy: -152.871362 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -495.333063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.333063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.724509 (E_RNA) where: Base-Base interactions energy: -355.277 where: short stacking energy: -134.283 Base-Backbone interact. energy: 0.240 local terms energy: -143.257330 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -512.863389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.863389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.553012 (E_RNA) where: Base-Base interactions energy: -378.576 where: short stacking energy: -147.192 Base-Backbone interact. energy: 1.830 local terms energy: -136.807278 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -37.832 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -552.400008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.400008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.752577 (E_RNA) where: Base-Base interactions energy: -408.797 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.002 local terms energy: -143.954401 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -471.167674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.167674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.808085 (E_RNA) where: Base-Base interactions energy: -358.624 where: short stacking energy: -133.603 Base-Backbone interact. energy: -0.010 local terms energy: -114.795290 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -611.549347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.549347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.813826 (E_RNA) where: Base-Base interactions energy: -455.728 where: short stacking energy: -180.775 Base-Backbone interact. energy: -0.001 local terms energy: -156.084876 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -51.841 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: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -603.703072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.703072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.838148 (E_RNA) where: Base-Base interactions energy: -448.581 where: short stacking energy: -177.619 Base-Backbone interact. energy: -0.002 local terms energy: -155.691171 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -598.699751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.699751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.952550 (E_RNA) where: Base-Base interactions energy: -439.581 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.000 local terms energy: -159.371189 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -51.447 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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -580.344241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.344241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405361 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.001 local terms energy: -148.976324 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -587.017691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.283429 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.001 local terms energy: -152.614809 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -578.666494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.666494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.747982 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.011 local terms energy: -155.511862 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -504.227834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.227834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.079200 (E_RNA) where: Base-Base interactions energy: -365.094 where: short stacking energy: -136.408 Base-Backbone interact. energy: 1.961 local terms energy: -143.945342 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 2.851 (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: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -559.550785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.550785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.983024 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -159.489 Base-Backbone interact. energy: 0.121 local terms energy: -140.359593 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -51.244 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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -496.738446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.738446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.236561 (E_RNA) where: Base-Base interactions energy: -372.041 where: short stacking energy: -140.092 Base-Backbone interact. energy: 0.150 local terms energy: -125.345724 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -38.018 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -492.302462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.302462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.134429 (E_RNA) where: Base-Base interactions energy: -370.463 where: short stacking energy: -133.504 Base-Backbone interact. energy: 0.747 local terms energy: -123.442657 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -604.310540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.310540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.626518 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -175.254 Base-Backbone interact. energy: -0.001 local terms energy: -159.349956 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -603.882446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.882446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175072 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.009 local terms energy: -168.543523 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -589.128537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.128537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631704 (E_RNA) where: Base-Base interactions energy: -429.824 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.009 local terms energy: -159.798662 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -583.124176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.124176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.407235 (E_RNA) where: Base-Base interactions energy: -428.842 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.002 local terms energy: -154.642591 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -580.261650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.261650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.626272 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.150 local terms energy: -151.545540 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -50.223 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -575.186252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.186252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.778924 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.001 local terms energy: -151.800163 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -559.481331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.481331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782719 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.023 local terms energy: -137.296861 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -49.655 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -503.359816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.359816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.720279 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -142.270 Base-Backbone interact. energy: 0.681 local terms energy: -125.123489 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -503.246226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.246226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.024749 (E_RNA) where: Base-Base interactions energy: -374.905 where: short stacking energy: -142.201 Base-Backbone interact. energy: 0.252 local terms energy: -132.522813 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 3.779 (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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -496.795842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.795842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.020315 (E_RNA) where: Base-Base interactions energy: -370.868 where: short stacking energy: -143.046 Base-Backbone interact. energy: 0.109 local terms energy: -128.261486 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -610.390919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.390919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.532502 (E_RNA) where: Base-Base interactions energy: -441.540 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.002 local terms energy: -168.990786 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -599.075505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.075505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.250076 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -174.521 Base-Backbone interact. energy: -0.003 local terms energy: -154.854176 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -593.147251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.147251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.823133 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.001 local terms energy: -158.077217 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -586.689501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.689501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.255764 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.170 local terms energy: -156.093625 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -587.032316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422909 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.004 local terms energy: -151.636670 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -49.999 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -564.343396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.343396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.588538 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.003 local terms energy: -150.233837 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -46.103 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: 243 Temperature: 1.200000 Total energy: -565.946516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.946516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.304285 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.001 local terms energy: -152.739277 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -47.757 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -502.765747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.765747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.909376 (E_RNA) where: Base-Base interactions energy: -371.360 where: short stacking energy: -140.316 Base-Backbone interact. energy: 0.627 local terms energy: -134.175478 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -484.220682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.220682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.310447 (E_RNA) where: Base-Base interactions energy: -371.818 where: short stacking energy: -130.141 Base-Backbone interact. energy: -0.241 local terms energy: -113.250953 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -37.385 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -485.360105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.360105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.368563 (E_RNA) where: Base-Base interactions energy: -371.605 where: short stacking energy: -138.716 Base-Backbone interact. energy: 0.202 local terms energy: -116.965661 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -594.166113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.166113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.634262 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.003 local terms energy: -160.868530 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -52.155 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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -602.055784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.055784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.414439 (E_RNA) where: Base-Base interactions energy: -436.604 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.001 local terms energy: -165.809841 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -599.313010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.313010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.700537 (E_RNA) where: Base-Base interactions energy: -440.090 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.001 local terms energy: -159.609864 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -582.713761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.713761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.141332 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.001 local terms energy: -154.772942 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.599 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -571.705145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.705145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.233570 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.002 local terms energy: -148.744350 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.212 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -569.053070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169742 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.005 local terms energy: -138.984390 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -47.664 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: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -565.827123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.827123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204638 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.001 local terms energy: -139.817209 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -50.665 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: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -497.970169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.970169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.497030 (E_RNA) where: Base-Base interactions energy: -365.027 where: short stacking energy: -134.118 Base-Backbone interact. energy: 4.391 local terms energy: -138.226281 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -485.955365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.955365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.036622 (E_RNA) where: Base-Base interactions energy: -376.311 where: short stacking energy: -140.767 Base-Backbone interact. energy: 0.414 local terms energy: -115.420810 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -465.148224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.148224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.974125 (E_RNA) where: Base-Base interactions energy: -350.314 where: short stacking energy: -130.023 Base-Backbone interact. energy: 1.602 local terms energy: -120.044033 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -601.454617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.454617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.899625 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.043 local terms energy: -161.451395 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.177 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -597.063757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.063757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.079903 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.001 local terms energy: -166.335111 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -50.995 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -598.075363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.075363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525416 (E_RNA) where: Base-Base interactions energy: -441.584 where: short stacking energy: -171.741 Base-Backbone interact. energy: -0.001 local terms energy: -157.905676 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -589.834519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.834519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.186003 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.047 local terms energy: -154.124903 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -579.520340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.790118 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -164.818 Base-Backbone interact. energy: 0.011 local terms energy: -146.729397 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.757 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: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -576.148723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.148723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.414316 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.001 local terms energy: -147.619045 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -568.569924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.569924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.443998 (E_RNA) where: Base-Base interactions energy: -410.628 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.084 local terms energy: -158.732192 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.484 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: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -505.038614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.038614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.724208 (E_RNA) where: Base-Base interactions energy: -372.982 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.778 local terms energy: -132.964822 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -37.797 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: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -497.260700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.260700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.562781 (E_RNA) where: Base-Base interactions energy: -362.465 where: short stacking energy: -136.148 Base-Backbone interact. energy: -0.474 local terms energy: -138.623139 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -488.262405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.262405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.894857 (E_RNA) where: Base-Base interactions energy: -371.199 where: short stacking energy: -141.115 Base-Backbone interact. energy: 4.430 local terms energy: -122.125984 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -606.020883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.020883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.204796 (E_RNA) where: Base-Base interactions energy: -444.176 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.001 local terms energy: -162.028381 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.779 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: 246 Temperature: 0.950000 Total energy: -600.714437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.714437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.814263 (E_RNA) where: Base-Base interactions energy: -448.224 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.001 local terms energy: -152.588927 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -47.526 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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -597.964431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.964431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.142648 (E_RNA) where: Base-Base interactions energy: -425.386 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.575 local terms energy: -172.182326 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -50.017 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -599.239656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.239656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.473847 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.002 local terms energy: -163.658024 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -51.140 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -585.748672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.748672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.906830 (E_RNA) where: Base-Base interactions energy: -424.769 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.122 local terms energy: -161.015411 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -577.062179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.062179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381744 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -165.557 Base-Backbone interact. energy: 0.238 local terms energy: -147.556928 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.123 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -565.889680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.889680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.090175 (E_RNA) where: Base-Base interactions energy: -417.845 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.003 local terms energy: -148.242601 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -510.954622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.954622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.417700 (E_RNA) where: Base-Base interactions energy: -394.856 where: short stacking energy: -148.694 Base-Backbone interact. energy: 1.702 local terms energy: -118.263317 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -40.212 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -504.716778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.716778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.069068 (E_RNA) where: Base-Base interactions energy: -371.288 where: short stacking energy: -133.613 Base-Backbone interact. energy: 0.192 local terms energy: -134.194912 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -484.523020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.523020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.797087 (E_RNA) where: Base-Base interactions energy: -367.618 where: short stacking energy: -136.848 Base-Backbone interact. energy: 4.457 local terms energy: -122.636658 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -606.151939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.151939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.420499 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.000 local terms energy: -165.423042 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.461 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -594.219202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.219202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.492983 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.002 local terms energy: -161.252675 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -595.564358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.564358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.070275 (E_RNA) where: Base-Base interactions energy: -437.871 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.002 local terms energy: -158.196798 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -595.125621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.318672 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.469 local terms energy: -163.449595 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.988 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: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -582.269042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.269042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.418304 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.127 local terms energy: -161.435140 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -48.709 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -586.885121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.885121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544802 (E_RNA) where: Base-Base interactions energy: -430.760 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.045 local terms energy: -156.739556 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -568.225106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.225106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.535483 (E_RNA) where: Base-Base interactions energy: -405.792 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.003 local terms energy: -162.740315 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -49.451 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: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -520.372977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.372977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.882114 (E_RNA) where: Base-Base interactions energy: -378.287 where: short stacking energy: -141.469 Base-Backbone interact. energy: 0.084 local terms energy: -142.678856 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -503.010753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.010753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.825062 (E_RNA) where: Base-Base interactions energy: -373.189 where: short stacking energy: -137.952 Base-Backbone interact. energy: 0.672 local terms energy: -131.308184 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -41.280 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: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -477.765206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.765206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.152284 (E_RNA) where: Base-Base interactions energy: -357.114 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.808 local terms energy: -121.230505 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -605.052416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.052416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.328709 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.001 local terms energy: -173.033263 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -608.316850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.316850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.403214 (E_RNA) where: Base-Base interactions energy: -447.961 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.002 local terms energy: -160.440019 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -49.165 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: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -597.518599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.518599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.777104 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.001 local terms energy: -160.836390 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -594.224193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.224193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.613705 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.197 local terms energy: -156.658172 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -585.150371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.150371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.627482 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.000 local terms energy: -163.795990 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -584.411633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.411633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.547677 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.001 local terms energy: -146.107375 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -565.082487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.082487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.493903 (E_RNA) where: Base-Base interactions energy: -415.986 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.190 local terms energy: -149.318357 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -525.025441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.025441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.330075 (E_RNA) where: Base-Base interactions energy: -389.010 where: short stacking energy: -142.671 Base-Backbone interact. energy: -1.066 local terms energy: -135.253768 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -41.761 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: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -500.379723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.379723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.901643 (E_RNA) where: Base-Base interactions energy: -362.671 where: short stacking energy: -141.286 Base-Backbone interact. energy: 2.187 local terms energy: -141.418093 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -459.167460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.167460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.063303 (E_RNA) where: Base-Base interactions energy: -349.241 where: short stacking energy: -131.673 Base-Backbone interact. energy: -0.260 local terms energy: -112.589496 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -604.011407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.288148 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.005 local terms energy: -169.744279 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -598.881539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.881539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.310719 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -167.582 Base-Backbone interact. energy: 0.270 local terms energy: -160.967058 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -604.384223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.384223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.657107 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.003 local terms energy: -171.799021 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -592.613686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.613686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094550 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.001 local terms energy: -159.640592 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -578.832512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.832512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235373 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.001 local terms energy: -151.178107 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -571.684380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.684380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.696106 (E_RNA) where: Base-Base interactions energy: -420.622 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.002 local terms energy: -151.084546 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -566.356381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.356381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.634371 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.002 local terms energy: -144.707517 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -509.759562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.759562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.605111 (E_RNA) where: Base-Base interactions energy: -376.368 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.700 local terms energy: -133.536562 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -501.048967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.048967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.441601 (E_RNA) where: Base-Base interactions energy: -368.485 where: short stacking energy: -131.234 Base-Backbone interact. energy: -0.251 local terms energy: -133.567260 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -465.748452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.748452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.030594 (E_RNA) where: Base-Base interactions energy: -351.027 where: short stacking energy: -129.016 Base-Backbone interact. energy: 2.141 local terms energy: -118.144824 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -37.516 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: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -609.568450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.568450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.580537 (E_RNA) where: Base-Base interactions energy: -446.374 where: short stacking energy: -175.608 Base-Backbone interact. energy: -0.182 local terms energy: -163.024609 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -605.282778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.282778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.481331 (E_RNA) where: Base-Base interactions energy: -439.194 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.044 local terms energy: -166.243727 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -51.275 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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -591.480431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.480431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.785457 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.002 local terms energy: -164.395532 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -600.562042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.562042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.678078 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.000 local terms energy: -164.590011 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -582.672183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.672183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.063173 (E_RNA) where: Base-Base interactions energy: -432.247 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.003 local terms energy: -150.914489 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -566.866772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.437387 (E_RNA) where: Base-Base interactions energy: -418.736 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.001 local terms energy: -148.700242 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -579.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916478 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.002 local terms energy: -156.277032 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -533.621935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.621935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.860535 (E_RNA) where: Base-Base interactions energy: -408.401 where: short stacking energy: -155.700 Base-Backbone interact. energy: 1.135 local terms energy: -126.594558 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -40.784 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: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -492.598885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.598885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.265317 (E_RNA) where: Base-Base interactions energy: -370.726 where: short stacking energy: -138.058 Base-Backbone interact. energy: 9.299 local terms energy: -133.931612 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -458.427639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.427639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.234845 (E_RNA) where: Base-Base interactions energy: -340.264 where: short stacking energy: -125.813 Base-Backbone interact. energy: -0.518 local terms energy: -119.724118 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -605.023278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.023278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.213015 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.004 local terms energy: -168.418602 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -593.243239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.243239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412270 (E_RNA) where: Base-Base interactions energy: -437.524 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.097 local terms energy: -155.791224 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -49.794 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: 251 Temperature: 1.000000 Total energy: -597.727250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.727250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.083258 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.002 local terms energy: -160.168574 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -594.846759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.846759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.214267 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.002 local terms energy: -159.991844 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -591.380852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.380852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.687840 (E_RNA) where: Base-Base interactions energy: -426.577 where: short stacking energy: -166.950 Base-Backbone interact. energy: 0.340 local terms energy: -165.874308 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -576.253558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.253558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.646664 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.023 local terms energy: -155.496772 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -52.126 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -570.520989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.838543 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.001 local terms energy: -146.994898 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -47.799 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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -521.924548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.924548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.467483 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -150.131 Base-Backbone interact. energy: 0.904 local terms energy: -130.568219 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -39.342 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: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -491.439633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.439633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.156992 (E_RNA) where: Base-Base interactions energy: -362.151 where: short stacking energy: -133.346 Base-Backbone interact. energy: -0.062 local terms energy: -133.131913 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -474.524742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.524742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.257182 (E_RNA) where: Base-Base interactions energy: -350.003 where: short stacking energy: -124.753 Base-Backbone interact. energy: 0.488 local terms energy: -125.741939 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -609.072266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.072266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.245545 (E_RNA) where: Base-Base interactions energy: -444.409 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.002 local terms energy: -164.834518 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -598.801257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.801257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.891470 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.002 local terms energy: -158.919226 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.284 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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -590.440619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.553548 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.005 local terms energy: -156.650707 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -594.171994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.171994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.237919 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.002 local terms energy: -157.415953 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -52.301 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: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -585.164949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.164949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.637149 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.000 local terms energy: -154.765618 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -583.043389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.043389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302394 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.002 local terms energy: -156.215674 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -49.228 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: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -569.949838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.949838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277398 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.001 local terms energy: -146.419416 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -516.263528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.263528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.976855 (E_RNA) where: Base-Base interactions energy: -388.466 where: short stacking energy: -141.306 Base-Backbone interact. energy: 0.601 local terms energy: -129.112688 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -481.852638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.852638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.357350 (E_RNA) where: Base-Base interactions energy: -353.282 where: short stacking energy: -131.643 Base-Backbone interact. energy: 1.045 local terms energy: -136.466944 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -495.638936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.638936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.349331 (E_RNA) where: Base-Base interactions energy: -372.900 where: short stacking energy: -131.974 Base-Backbone interact. energy: -0.317 local terms energy: -124.263512 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -608.874679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.874679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.203674 (E_RNA) where: Base-Base interactions energy: -443.294 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.000 local terms energy: -165.909732 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -596.269703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.269703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.352801 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.269 local terms energy: -162.084073 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -596.880574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.880574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.327966 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.001 local terms energy: -158.562275 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -587.782808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144982 (E_RNA) where: Base-Base interactions energy: -427.218 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.003 local terms energy: -160.923917 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -590.064447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.064447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.607596 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.240 local terms energy: -168.412979 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -577.733423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.816943 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.001 local terms energy: -151.595657 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -570.583859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.583859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003742 (E_RNA) where: Base-Base interactions energy: -421.649 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.001 local terms energy: -149.354314 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.354 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: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -508.769099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.769099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.139811 (E_RNA) where: Base-Base interactions energy: -379.967 where: short stacking energy: -143.431 Base-Backbone interact. energy: -0.525 local terms energy: -133.787010 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -509.650045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.650045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.211706 (E_RNA) where: Base-Base interactions energy: -393.108 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.098 local terms energy: -117.005135 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -486.473963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.473963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.685149 (E_RNA) where: Base-Base interactions energy: -355.559 where: short stacking energy: -133.815 Base-Backbone interact. energy: 0.521 local terms energy: -136.042736 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -601.625668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.625668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988925 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.000 local terms energy: -164.366640 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -599.942822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.942822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.667519 (E_RNA) where: Base-Base interactions energy: -433.695 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.002 local terms energy: -166.971007 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -592.544486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.544486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.917186 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.001 local terms energy: -166.524331 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -583.346110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.346110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.695737 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -168.252 Base-Backbone interact. energy: 0.954 local terms energy: -149.824267 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.452 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: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -582.325934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.880801 (E_RNA) where: Base-Base interactions energy: -437.822 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.281 local terms energy: -144.777987 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -582.715667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780530 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.123 local terms energy: -156.993707 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.771 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: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -574.394182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.394182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.714778 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.003 local terms energy: -146.575118 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -49.712 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: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -489.502205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.502205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.316211 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -135.944 Base-Backbone interact. energy: -0.536 local terms energy: -108.574763 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -514.336279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.336279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.605895 (E_RNA) where: Base-Base interactions energy: -387.670 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.136 local terms energy: -126.799517 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -36.924 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: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -497.574391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.574391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.815022 (E_RNA) where: Base-Base interactions energy: -362.807 where: short stacking energy: -133.938 Base-Backbone interact. energy: -0.376 local terms energy: -135.632210 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -616.041977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.041977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.084476 (E_RNA) where: Base-Base interactions energy: -449.729 where: short stacking energy: -174.887 Base-Backbone interact. energy: -0.002 local terms energy: -167.521266 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -605.124907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.124907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.500374 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.010 local terms energy: -165.206628 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -598.299492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.299492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.683117 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -176.043 Base-Backbone interact. energy: -0.003 local terms energy: -158.353005 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -51.511 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: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -578.476529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.476529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.789855 (E_RNA) where: Base-Base interactions energy: -428.475 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.020 local terms energy: -150.294261 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -48.044 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: 255 Temperature: 1.100000 Total energy: -575.070604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.070604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.812488 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.006 local terms energy: -149.478884 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -574.511687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.511687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739207 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -163.362 Base-Backbone interact. energy: 0.257 local terms energy: -141.074719 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -48.532 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: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -577.996147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.996147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.280683 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.006 local terms energy: -149.071785 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -511.373818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.373818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.059015 (E_RNA) where: Base-Base interactions energy: -383.358 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.028 local terms energy: -129.106639 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -475.818676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.818676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.630792 (E_RNA) where: Base-Base interactions energy: -359.159 where: short stacking energy: -127.074 Base-Backbone interact. energy: -1.210 local terms energy: -121.271513 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -483.845696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.845696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.616026 (E_RNA) where: Base-Base interactions energy: -352.670 where: short stacking energy: -134.555 Base-Backbone interact. energy: 2.697 local terms energy: -140.643919 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -600.722472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.722472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.188459 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.002 local terms energy: -165.835125 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -597.327018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.327018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.494525 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.010 local terms energy: -156.364121 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -49.349 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: 256 Temperature: 1.000000 Total energy: -601.001176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.001176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.190639 (E_RNA) where: Base-Base interactions energy: -437.018 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.000 local terms energy: -164.171758 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -585.089597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.089597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.341040 (E_RNA) where: Base-Base interactions energy: -436.816 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.008 local terms energy: -148.517445 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -50.702 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: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -584.859501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.859501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029528 (E_RNA) where: Base-Base interactions energy: -442.141 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.000 local terms energy: -142.887969 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -576.880161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.880161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288634 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.240 local terms energy: -151.290764 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -49.182 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: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -571.523527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.523527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782774 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.001 local terms energy: -153.750544 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -50.655 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: 256 Temperature: 1.250000 Total energy: -526.045684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.045684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.311439 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -142.045 Base-Backbone interact. energy: -0.004 local terms energy: -130.019691 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -486.089304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.089304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.985732 (E_RNA) where: Base-Base interactions energy: -366.451 where: short stacking energy: -134.874 Base-Backbone interact. energy: -1.071 local terms energy: -119.464098 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -33.065 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: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -475.949561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.949561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.822979 (E_RNA) where: Base-Base interactions energy: -359.843 where: short stacking energy: -134.608 Base-Backbone interact. energy: 2.579 local terms energy: -124.558738 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -603.218825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.218825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.441787 (E_RNA) where: Base-Base interactions energy: -442.750 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.239 local terms energy: -160.453063 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -49.668 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -605.220844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.220844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.493681 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.219 local terms energy: -166.249295 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -51.750 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: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -600.121736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.121736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.380157 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.001 local terms energy: -167.009256 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -51.316 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -591.964571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.964571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.385363 (E_RNA) where: Base-Base interactions energy: -435.152 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.001 local terms energy: -157.232534 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -582.663275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.081729 (E_RNA) where: Base-Base interactions energy: -436.710 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.001 local terms energy: -147.057051 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -578.277213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.277213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.542908 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.001 local terms energy: -144.105047 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -568.194179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.194179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.595346 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.280 local terms energy: -149.337746 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -51.564 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: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -541.328209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.328209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.373841 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.006 local terms energy: -134.207337 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -508.618849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.618849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.876040 (E_RNA) where: Base-Base interactions energy: -382.799 where: short stacking energy: -141.175 Base-Backbone interact. energy: 1.517 local terms energy: -127.594329 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -482.262880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.262880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.785458 (E_RNA) where: Base-Base interactions energy: -364.218 where: short stacking energy: -127.847 Base-Backbone interact. energy: 1.259 local terms energy: -120.826331 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -610.050727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.050727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.249386 (E_RNA) where: Base-Base interactions energy: -445.923 where: short stacking energy: -175.113 Base-Backbone interact. energy: -0.000 local terms energy: -164.325805 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -602.011462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.011462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.043718 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.133 local terms energy: -164.193648 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -595.789617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.789617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.024870 (E_RNA) where: Base-Base interactions energy: -432.914 where: short stacking energy: -171.191 Base-Backbone interact. energy: 0.812 local terms energy: -163.922854 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -49.786 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: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -593.463423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.463423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.701650 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -160.977 Base-Backbone interact. energy: 0.093 local terms energy: -163.631879 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -51.624 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: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -577.552817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.552817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.754075 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.156 local terms energy: -151.670081 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -579.591726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.591726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.879992 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.002 local terms energy: -141.331151 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -545.138701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.138701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.390593 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.162 local terms energy: -136.465988 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -40.865 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: 258 Temperature: 1.250000 Total energy: -564.309147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.309147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.538622 (E_RNA) where: Base-Base interactions energy: -413.908 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.001 local terms energy: -150.630347 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.769 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: 258 Temperature: 1.300000 Total energy: -488.371844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.371844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.701925 (E_RNA) where: Base-Base interactions energy: -362.319 where: short stacking energy: -131.706 Base-Backbone interact. energy: -1.094 local terms energy: -128.288220 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -494.907590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.907590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.847999 (E_RNA) where: Base-Base interactions energy: -368.145 where: short stacking energy: -138.046 Base-Backbone interact. energy: 1.995 local terms energy: -130.698072 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -40.668 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: 259 Temperature: 0.900000 Total energy: -607.914220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.914220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.928072 (E_RNA) where: Base-Base interactions energy: -447.645 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.001 local terms energy: -160.282298 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -604.273758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.273758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.422310 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.001 local terms energy: -167.910259 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.654 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: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -590.498904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.498904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702616 (E_RNA) where: Base-Base interactions energy: -428.496 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.239 local terms energy: -166.650834 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -600.289933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.289933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.298443 (E_RNA) where: Base-Base interactions energy: -439.028 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.002 local terms energy: -161.267966 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -586.705973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.705973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.940213 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.156 local terms energy: -153.402769 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -48.461 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: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -581.521276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.521276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597361 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.007 local terms energy: -157.545398 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -47.770 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: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -559.138508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.138508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.387374 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.004 local terms energy: -142.736098 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -578.647264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.647264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.099904 (E_RNA) where: Base-Base interactions energy: -431.573 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -147.525995 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -485.571320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.571320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.084338 (E_RNA) where: Base-Base interactions energy: -374.914 where: short stacking energy: -130.282 Base-Backbone interact. energy: 2.690 local terms energy: -115.596984 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -483.882560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.882560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.677901 (E_RNA) where: Base-Base interactions energy: -373.007 where: short stacking energy: -131.365 Base-Backbone interact. energy: 0.073 local terms energy: -114.743621 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -10.371 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -614.930323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.930323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.122684 (E_RNA) where: Base-Base interactions energy: -450.578 where: short stacking energy: -177.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.543919 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -48.839 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -596.989829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.989829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.191008 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -174.490 Base-Backbone interact. energy: -0.013 local terms energy: -156.554092 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -590.760518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.964806 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.001 local terms energy: -155.279768 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.176 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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -585.255705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.255705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.602735 (E_RNA) where: Base-Base interactions energy: -432.546 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.042 local terms energy: -154.297021 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -589.665923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.435802 (E_RNA) where: Base-Base interactions energy: -424.712 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.002 local terms energy: -165.722251 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -577.935839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.935839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.495113 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.001 local terms energy: -151.842826 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -579.106007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.106007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.807299 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.001 local terms energy: -151.757088 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -558.669506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.669506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.499244 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.033 local terms energy: -144.987084 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -497.209783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.209783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.296412 (E_RNA) where: Base-Base interactions energy: -369.230 where: short stacking energy: -142.797 Base-Backbone interact. energy: 0.258 local terms energy: -131.325033 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -469.287613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.287613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.992460 (E_RNA) where: Base-Base interactions energy: -354.287 where: short stacking energy: -127.563 Base-Backbone interact. energy: 0.304 local terms energy: -121.839845 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -605.923739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.237422 (E_RNA) where: Base-Base interactions energy: -448.951 where: short stacking energy: -173.660 Base-Backbone interact. energy: -0.001 local terms energy: -157.285742 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -50.188 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: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -602.357303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.357303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.418709 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.001 local terms energy: -161.834073 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -607.016175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.016175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.230638 (E_RNA) where: Base-Base interactions energy: -441.739 where: short stacking energy: -174.771 Base-Backbone interact. energy: -0.283 local terms energy: -165.209105 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.306 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -592.219978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.219978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.629333 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.292 local terms energy: -155.301254 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.829 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: 261 Temperature: 1.100000 Total energy: -581.182320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.182320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.528239 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.211 local terms energy: -154.108370 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -47.649 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: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -572.162072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.162072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.749617 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.239 local terms energy: -141.455329 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -48.536 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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -569.973460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.973460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.574460 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.009 local terms energy: -150.206563 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -51.182 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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -541.256469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.256469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.439146 (E_RNA) where: Base-Base interactions energy: -409.777 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.117 local terms energy: -131.545365 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -46.029 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: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -500.187790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.187790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.124010 (E_RNA) where: Base-Base interactions energy: -372.597 where: short stacking energy: -134.743 Base-Backbone interact. energy: 1.764 local terms energy: -130.290360 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -39.101 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: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -470.626671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.626671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.999890 (E_RNA) where: Base-Base interactions energy: -345.835 where: short stacking energy: -127.039 Base-Backbone interact. energy: 0.078 local terms energy: -130.242623 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -609.772863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.772863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.878646 (E_RNA) where: Base-Base interactions energy: -448.330 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.001 local terms energy: -161.548037 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -596.585353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.585353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831839 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.001 local terms energy: -157.965564 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -601.480900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.480900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.929047 (E_RNA) where: Base-Base interactions energy: -447.154 where: short stacking energy: -176.630 Base-Backbone interact. energy: -0.004 local terms energy: -155.293493 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -589.122110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.122110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.320789 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.002 local terms energy: -156.240620 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -51.836 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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -580.753621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.753621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.196981 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.010 local terms energy: -152.165198 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -572.225372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.225372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.481709 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.031 local terms energy: -155.475947 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -549.308614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.308614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.658635 (E_RNA) where: Base-Base interactions energy: -411.345 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.123 local terms energy: -138.191072 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -557.682434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.682434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.236494 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -161.586 Base-Backbone interact. energy: 2.372 local terms energy: -143.128937 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -48.390 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: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -491.826339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.826339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.515873 (E_RNA) where: Base-Base interactions energy: -360.138 where: short stacking energy: -131.361 Base-Backbone interact. energy: -2.425 local terms energy: -131.952931 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -439.011923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.011923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.309891 (E_RNA) where: Base-Base interactions energy: -319.628 where: short stacking energy: -119.126 Base-Backbone interact. energy: -0.656 local terms energy: -120.089206 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -613.011743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.011743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.048701 (E_RNA) where: Base-Base interactions energy: -447.508 where: short stacking energy: -175.337 Base-Backbone interact. energy: -0.001 local terms energy: -165.539396 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -51.802 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: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -601.343973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.603154 (E_RNA) where: Base-Base interactions energy: -438.289 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.001 local terms energy: -163.313169 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -592.646708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.753179 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.001 local terms energy: -159.315689 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.929 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -589.608773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.608773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.258733 (E_RNA) where: Base-Base interactions energy: -436.812 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.003 local terms energy: -153.444022 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -50.991 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: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -598.025867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.025867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.279136 (E_RNA) where: Base-Base interactions energy: -431.510 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.001 local terms energy: -166.768985 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -554.266077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.266077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.342845 (E_RNA) where: Base-Base interactions energy: -418.362 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.187 local terms energy: -135.793749 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -44.216 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: 263 Temperature: 1.200000 Total energy: -569.425686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.425686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.875296 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.556 local terms energy: -151.844436 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -49.714 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: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -567.988642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.988642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020379 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.005 local terms energy: -148.511621 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -509.377256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.377256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.978608 (E_RNA) where: Base-Base interactions energy: -378.408 where: short stacking energy: -141.928 Base-Backbone interact. energy: 0.246 local terms energy: -131.817294 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -35.776 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -432.529291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.529291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.817581 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -130.802 Base-Backbone interact. energy: 0.839 local terms energy: -108.797863 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -10.487 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -612.940274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.940274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.994613 (E_RNA) where: Base-Base interactions energy: -451.618 where: short stacking energy: -177.818 Base-Backbone interact. energy: -0.001 local terms energy: -161.376557 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -51.721 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: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -604.282415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.282415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.429948 (E_RNA) where: Base-Base interactions energy: -443.160 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.003 local terms energy: -161.266696 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -601.711225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.711225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.110886 (E_RNA) where: Base-Base interactions energy: -432.926 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.017 local terms energy: -169.168261 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -52.320 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: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -603.890048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.890048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.118852 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.240 local terms energy: -167.788095 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -51.559 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: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -581.410041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.410041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464682 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.004 local terms energy: -154.306495 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -46.154 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -577.945884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.318257 (E_RNA) where: Base-Base interactions energy: -421.058 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.000 local terms energy: -157.260382 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -51.421 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: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -579.379016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.379016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697550 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.002 local terms energy: -149.593816 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -50.690 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: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -559.587896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.587896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.315684 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.002 local terms energy: -146.697685 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -500.493076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.493076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.954274 (E_RNA) where: Base-Base interactions energy: -359.769 where: short stacking energy: -138.732 Base-Backbone interact. energy: 3.457 local terms energy: -145.642385 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -434.605740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.605740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.954158 (E_RNA) where: Base-Base interactions energy: -319.235 where: short stacking energy: -126.019 Base-Backbone interact. energy: 1.160 local terms energy: -120.879419 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -613.259894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.259894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.373068 (E_RNA) where: Base-Base interactions energy: -446.764 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.042 local terms energy: -166.567083 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -50.862 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: 265 Temperature: 0.950000 Total energy: -605.242828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.242828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.702782 (E_RNA) where: Base-Base interactions energy: -440.336 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.123 local terms energy: -165.243280 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -592.522597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.522597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.595317 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.003 local terms energy: -160.384312 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -49.356 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -596.306570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.306570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.569351 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.002 local terms energy: -162.809642 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -578.788275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.788275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.035122 (E_RNA) where: Base-Base interactions energy: -429.146 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.021 local terms energy: -149.869007 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -49.740 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: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -568.917645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.917645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.154746 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.002 local terms energy: -136.919715 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -48.291 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: 265 Temperature: 1.200000 Total energy: -573.668914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.668914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.968130 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.000 local terms energy: -157.507274 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.771 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -555.739977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.739977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.164185 (E_RNA) where: Base-Base interactions energy: -413.594 where: short stacking energy: -161.243 Base-Backbone interact. energy: 2.145 local terms energy: -146.220174 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -539.372262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.372262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.838536 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -144.918 Base-Backbone interact. energy: 1.609 local terms energy: -147.695881 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -40.424 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -409.194270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.194270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.195246 (E_RNA) where: Base-Base interactions energy: -300.246 where: short stacking energy: -123.967 Base-Backbone interact. energy: -0.199 local terms energy: -115.750493 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -607.809507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.809507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.002153 (E_RNA) where: Base-Base interactions energy: -441.964 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.001 local terms energy: -166.037109 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -47.988 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -606.177095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.316479 (E_RNA) where: Base-Base interactions energy: -436.512 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.042 local terms energy: -169.762636 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -594.087180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.087180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.411341 (E_RNA) where: Base-Base interactions energy: -440.866 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.001 local terms energy: -153.543738 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -50.990 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: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -593.015160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.015160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.763855 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.123 local terms energy: -157.296424 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -580.691717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.691717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.015313 (E_RNA) where: Base-Base interactions energy: -428.219 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.001 local terms energy: -152.795448 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -48.468 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: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -582.670530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.670530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.911690 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.005 local terms energy: -156.307951 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -564.909508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.909508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.293214 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.016 local terms energy: -147.118441 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -560.177293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.177293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.576077 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.280 local terms energy: -147.758638 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -516.734225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.734225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.374709 (E_RNA) where: Base-Base interactions energy: -390.612 where: short stacking energy: -149.863 Base-Backbone interact. energy: 2.508 local terms energy: -129.270543 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -39.688 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -413.767172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.767172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.563057 (E_RNA) where: Base-Base interactions energy: -327.320 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.133 local terms energy: -93.110570 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -609.575995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.575995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.827267 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.001 local terms energy: -168.636397 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -601.065585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.065585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.182163 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.012 local terms energy: -160.186177 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -602.184658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.184658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.414279 (E_RNA) where: Base-Base interactions energy: -436.874 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.001 local terms energy: -165.539048 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -592.821798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.281589 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.042 local terms energy: -162.677143 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -580.973649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.973649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.456458 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.337 local terms energy: -156.144017 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.891 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: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -559.236574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.236574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717247 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.601 local terms energy: -148.154175 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -562.621830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.621830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.003137 (E_RNA) where: Base-Base interactions energy: -424.888 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.011 local terms energy: -139.194535 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.381 (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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -561.748821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.748821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.331411 (E_RNA) where: Base-Base interactions energy: -411.600 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.125 local terms energy: -150.606193 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -515.065863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.065863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.983634 (E_RNA) where: Base-Base interactions energy: -377.895 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.143 local terms energy: -138.945233 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -431.003638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.003638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.105676 (E_RNA) where: Base-Base interactions energy: -317.813 where: short stacking energy: -116.316 Base-Backbone interact. energy: 1.615 local terms energy: -118.907621 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -606.718850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.718850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.051917 (E_RNA) where: Base-Base interactions energy: -445.006 where: short stacking energy: -174.981 Base-Backbone interact. energy: -0.292 local terms energy: -161.754697 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.732 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -597.929255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.929255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072525 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.002 local terms energy: -162.132014 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -602.079709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.079709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.170314 (E_RNA) where: Base-Base interactions energy: -443.522 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.001 local terms energy: -158.647605 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.081 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: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -585.703082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.703082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827299 (E_RNA) where: Base-Base interactions energy: -427.104 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.002 local terms energy: -158.893196 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -576.983984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.983984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418006 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.004 local terms energy: -155.546845 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -47.188 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: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -565.389389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.389389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.695926 (E_RNA) where: Base-Base interactions energy: -433.197 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.134 local terms energy: -132.364917 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -43.867 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: 268 Temperature: 1.200000 Total energy: -561.000878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.000878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.624748 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.008 local terms energy: -138.678570 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.258 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: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -553.983835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.983835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.278121 (E_RNA) where: Base-Base interactions energy: -410.502 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.016 local terms energy: -143.760506 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -47.809 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: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -521.532242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.532242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.134307 (E_RNA) where: Base-Base interactions energy: -385.139 where: short stacking energy: -144.611 Base-Backbone interact. energy: 5.014 local terms energy: -142.009207 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -44.533 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: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -414.878610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.878610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.193211 (E_RNA) where: Base-Base interactions energy: -286.864 where: short stacking energy: -114.287 Base-Backbone interact. energy: 1.577 local terms energy: -134.905315 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 5.315 (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: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -602.141463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.141463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.211065 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.002 local terms energy: -162.268951 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -602.841678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.841678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.093078 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.007 local terms energy: -163.617256 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.825 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: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -603.850968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.850968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.133492 (E_RNA) where: Base-Base interactions energy: -447.436 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.000 local terms energy: -156.697236 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -48.742 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -600.982019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.982019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.106726 (E_RNA) where: Base-Base interactions energy: -440.374 where: short stacking energy: -173.757 Base-Backbone interact. energy: -0.239 local terms energy: -160.493759 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -590.742482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.742482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.159595 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -176.954 Base-Backbone interact. energy: -0.005 local terms energy: -148.148978 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -576.491305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.491305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.631809 (E_RNA) where: Base-Base interactions energy: -426.122 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.004 local terms energy: -150.505561 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -555.911360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.911360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.779345 (E_RNA) where: Base-Base interactions energy: -423.619 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.044 local terms energy: -133.116731 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -556.630086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.630086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004218 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.512 local terms energy: -148.942375 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -506.494203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.494203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.025600 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -146.113 Base-Backbone interact. energy: 2.086 local terms energy: -119.627033 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -392.757056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.757056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.035230 (E_RNA) where: Base-Base interactions energy: -300.610 where: short stacking energy: -107.851 Base-Backbone interact. energy: 3.756 local terms energy: -105.182015 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -10.668 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 9.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -606.367634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.367634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.509949 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -172.463 Base-Backbone interact. energy: -0.001 local terms energy: -163.870186 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -603.844903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.844903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.102031 (E_RNA) where: Base-Base interactions energy: -437.570 where: short stacking energy: -174.202 Base-Backbone interact. energy: -0.002 local terms energy: -166.530073 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.737 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -589.002092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.002092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.204881 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.011 local terms energy: -161.760739 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.180 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -594.304424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.304424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668661 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.006 local terms energy: -163.019819 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -594.026261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.026261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.177327 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.579 local terms energy: -157.025590 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -48.805 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: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -564.898323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.898323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.556681 (E_RNA) where: Base-Base interactions energy: -420.125 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.158 local terms energy: -145.273908 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -45.533 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: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -563.272543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.272543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.020263 (E_RNA) where: Base-Base interactions energy: -416.221 where: short stacking energy: -163.098 Base-Backbone interact. energy: 0.342 local terms energy: -148.187989 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -562.101854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.727225 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.003 local terms energy: -139.688942 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -45.463 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: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -509.382642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.382642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.748079 (E_RNA) where: Base-Base interactions energy: -376.044 where: short stacking energy: -132.533 Base-Backbone interact. energy: 3.247 local terms energy: -136.951685 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -391.312760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.312760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.662743 (E_RNA) where: Base-Base interactions energy: -299.303 where: short stacking energy: -110.060 Base-Backbone interact. energy: 0.277 local terms energy: -101.756145 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -606.589205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.589205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.919109 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.241 local terms energy: -165.813772 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -603.760414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.760414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.893110 (E_RNA) where: Base-Base interactions energy: -442.751 where: short stacking energy: -174.098 Base-Backbone interact. energy: -0.005 local terms energy: -161.137347 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -51.253 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: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -601.786928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.786928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.880244 (E_RNA) where: Base-Base interactions energy: -441.655 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.002 local terms energy: -160.222974 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -51.233 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: 271 Temperature: 1.050000 Total energy: -595.560806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.560806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737892 (E_RNA) where: Base-Base interactions energy: -445.556 where: short stacking energy: -173.860 Base-Backbone interact. energy: -0.002 local terms energy: -150.180407 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.073 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: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -591.270154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.270154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554524 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.004 local terms energy: -153.085178 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -572.940808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.940808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.017405 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.018 local terms energy: -142.313821 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.077 (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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -567.300029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.594134 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.009 local terms energy: -141.472878 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -47.996 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -574.705900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.705900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.780505 (E_RNA) where: Base-Base interactions energy: -433.613 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.123 local terms energy: -141.044690 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -48.268 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: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -505.454956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.454956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.404421 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -143.631 Base-Backbone interact. energy: 1.779 local terms energy: -140.667689 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -391.638299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.638299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.121603 (E_RNA) where: Base-Base interactions energy: -288.907 where: short stacking energy: -110.330 Base-Backbone interact. energy: -0.184 local terms energy: -109.864669 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -611.227006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.227006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.376720 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -175.878 Base-Backbone interact. energy: -0.123 local terms energy: -173.535306 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -51.306 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: 272 Temperature: 0.950000 Total energy: -594.246868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540098 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.001 local terms energy: -159.632187 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -48.197 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -593.517159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.517159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.805783 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.004 local terms energy: -164.698240 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -586.017920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.017920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.400597 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.157 local terms energy: -162.081417 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.681 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: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -581.573791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957502 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.244 local terms energy: -156.695542 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -567.420583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.420583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.900409 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -169.701 Base-Backbone interact. energy: 1.503 local terms energy: -143.609671 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -565.514511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.733913 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.002 local terms energy: -148.398967 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -49.618 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: 272 Temperature: 1.250000 Total energy: -553.925700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.163878 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.008 local terms energy: -132.439474 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -45.378 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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -520.294837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.294837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.923546 (E_RNA) where: Base-Base interactions energy: -375.916 where: short stacking energy: -142.227 Base-Backbone interact. energy: -0.158 local terms energy: -144.850345 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -389.865233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.865233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.626098 (E_RNA) where: Base-Base interactions energy: -290.975 where: short stacking energy: -103.432 Base-Backbone interact. energy: 0.001 local terms energy: -116.475713 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 15.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -616.048984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.048984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.271875 (E_RNA) where: Base-Base interactions energy: -452.839 where: short stacking energy: -178.121 Base-Backbone interact. energy: -0.042 local terms energy: -163.391177 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -49.895 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: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -608.601949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.601949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.730746 (E_RNA) where: Base-Base interactions energy: -441.755 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.179 local terms energy: -166.797004 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.702 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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -597.345611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.345611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.487383 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.043 local terms energy: -162.406550 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -598.438236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.438236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534461 (E_RNA) where: Base-Base interactions energy: -440.519 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.156 local terms energy: -157.858582 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.299 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: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -580.095510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.095510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.401202 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.281 local terms energy: -152.135440 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -575.047985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.047985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.083893 (E_RNA) where: Base-Base interactions energy: -426.015 where: short stacking energy: -164.671 Base-Backbone interact. energy: 0.138 local terms energy: -149.469018 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -569.159379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.159379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.816943 (E_RNA) where: Base-Base interactions energy: -410.435 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.788 local terms energy: -158.594721 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -50.939 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: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -557.528836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.528836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860912 (E_RNA) where: Base-Base interactions energy: -404.490 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.008 local terms energy: -153.363060 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -45.153 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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -515.848345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.848345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.570801 (E_RNA) where: Base-Base interactions energy: -385.570 where: short stacking energy: -145.889 Base-Backbone interact. energy: 0.999 local terms energy: -133.311075 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -365.486941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.486941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.940337 (E_RNA) where: Base-Base interactions energy: -259.541 where: short stacking energy: -101.572 Base-Backbone interact. energy: -1.474 local terms energy: -122.924799 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 18.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -607.524673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.524673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.944605 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.001 local terms energy: -166.414678 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -51.567 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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -605.026191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.026191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.437437 (E_RNA) where: Base-Base interactions energy: -444.538 where: short stacking energy: -176.007 Base-Backbone interact. energy: -0.001 local terms energy: -160.898463 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -51.730 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: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -597.736085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.736085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.246668 (E_RNA) where: Base-Base interactions energy: -437.963 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.248 local terms energy: -160.035342 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.822 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: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -586.716532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.716532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.059503 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -169.912 Base-Backbone interact. energy: 1.030 local terms energy: -153.181354 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -49.861 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -577.762502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025312 (E_RNA) where: Base-Base interactions energy: -425.395 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.007 local terms energy: -153.547372 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -577.634980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.634980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.982244 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.271 local terms energy: -152.140108 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -567.738961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.738961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074168 (E_RNA) where: Base-Base interactions energy: -414.406 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.006 local terms energy: -153.662295 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -563.654345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.654345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.945563 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.002 local terms energy: -141.587074 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -518.404945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.404945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.060474 (E_RNA) where: Base-Base interactions energy: -381.011 where: short stacking energy: -144.258 Base-Backbone interact. energy: -0.632 local terms energy: -137.417572 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -364.078941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.078941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.475828 (E_RNA) where: Base-Base interactions energy: -273.036 where: short stacking energy: -89.620 Base-Backbone interact. energy: 0.596 local terms energy: -102.036375 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -612.078901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.078901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.152036 (E_RNA) where: Base-Base interactions energy: -446.618 where: short stacking energy: -175.588 Base-Backbone interact. energy: -0.001 local terms energy: -165.532816 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.661 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -596.884486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.103377 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -176.746 Base-Backbone interact. energy: -0.156 local terms energy: -154.443842 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -594.889477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.889477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948868 (E_RNA) where: Base-Base interactions energy: -440.875 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.001 local terms energy: -154.072732 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.041 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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -592.541768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.541768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959215 (E_RNA) where: Base-Base interactions energy: -432.475 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.014 local terms energy: -160.469749 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.891 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: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -579.611756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.611756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930256 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.032 local terms energy: -153.268467 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.099 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -562.765360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.765360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.203395 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.047 local terms energy: -140.645378 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -569.328103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.732644 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.003 local terms energy: -145.200171 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -530.412850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.412850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.450619 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.263 local terms energy: -142.343416 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -554.797238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.797238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.359440 (E_RNA) where: Base-Base interactions energy: -408.477 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.001 local terms energy: -146.880854 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -359.381047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.381047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.441957 (E_RNA) where: Base-Base interactions energy: -265.439 where: short stacking energy: -106.806 Base-Backbone interact. energy: 1.345 local terms energy: -107.347923 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 12.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -607.905205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.905205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.124240 (E_RNA) where: Base-Base interactions energy: -443.229 where: short stacking energy: -173.812 Base-Backbone interact. energy: -0.000 local terms energy: -164.895210 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -603.392542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.392542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.716843 (E_RNA) where: Base-Base interactions energy: -442.505 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.000 local terms energy: -161.211391 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -600.921036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.921036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.330349 (E_RNA) where: Base-Base interactions energy: -436.994 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.001 local terms energy: -164.335678 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -595.471395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.471395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.532204 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.001 local terms energy: -164.976220 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -579.535517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.535517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.876796 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.116 local terms energy: -153.234513 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -48.844 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: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -571.110458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.110458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.276021 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.001 local terms energy: -145.408933 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -46.782 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -576.784393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.784393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205660 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -165.651 Base-Backbone interact. energy: 0.591 local terms energy: -151.320491 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.141 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -530.616634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.616634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.722951 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -151.619 Base-Backbone interact. energy: 5.075 local terms energy: -136.447033 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -555.667830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.667830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.123177 (E_RNA) where: Base-Base interactions energy: -410.743 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.004 local terms energy: -145.375567 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -333.622548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.622548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.272864 (E_RNA) where: Base-Base interactions energy: -232.394 where: short stacking energy: -87.468 Base-Backbone interact. energy: -0.271 local terms energy: -114.607069 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 13.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -617.016501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.016501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.194493 (E_RNA) where: Base-Base interactions energy: -449.040 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.000 local terms energy: -168.154510 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -52.053 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -604.688532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.688532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.761450 (E_RNA) where: Base-Base interactions energy: -445.691 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.006 local terms energy: -159.064146 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -51.068 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: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -594.848173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.848173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.883809 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.001 local terms energy: -154.987660 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -592.083034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.083034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.322902 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.011 local terms energy: -159.720842 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -587.597800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.597800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.859168 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.007 local terms energy: -158.218121 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -52.023 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: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -574.158383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.576611 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.189 local terms energy: -154.141307 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -570.505451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.505451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.812698 (E_RNA) where: Base-Base interactions energy: -424.815 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.016 local terms energy: -145.981071 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -567.890588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.694859 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.042 local terms energy: -147.150412 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -52.689 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: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -521.451531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.451531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.875753 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -139.787 Base-Backbone interact. energy: -1.668 local terms energy: -137.502300 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -344.888903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.888903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.253007 (E_RNA) where: Base-Base interactions energy: -245.541 where: short stacking energy: -86.679 Base-Backbone interact. energy: -0.065 local terms energy: -112.466144 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 11.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -611.580604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.580604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.802270 (E_RNA) where: Base-Base interactions energy: -450.849 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.000 local terms energy: -160.952606 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -50.560 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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -601.995183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.995183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549407 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.004 local terms energy: -168.323933 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -52.888 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: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -590.516802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.516802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.035321 (E_RNA) where: Base-Base interactions energy: -435.042 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.001 local terms energy: -155.992679 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -591.229271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.229271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338122 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.005 local terms energy: -153.997263 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -583.172335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.319772 (E_RNA) where: Base-Base interactions energy: -423.672 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.003 local terms energy: -159.644038 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -50.366 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: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -576.548519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842882 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.001 local terms energy: -156.439179 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -50.313 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -575.184143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.418204 (E_RNA) where: Base-Base interactions energy: -422.984 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.001 local terms energy: -152.432978 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -569.608998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.608998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.807138 (E_RNA) where: Base-Base interactions energy: -418.342 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.001 local terms energy: -151.464192 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -517.221237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.221237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.019288 (E_RNA) where: Base-Base interactions energy: -388.016 where: short stacking energy: -144.549 Base-Backbone interact. energy: 1.058 local terms energy: -131.060699 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -354.558800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.558800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.772340 (E_RNA) where: Base-Base interactions energy: -253.314 where: short stacking energy: -99.981 Base-Backbone interact. energy: -0.231 local terms energy: -117.227148 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 16.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -612.751565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.751565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.098827 (E_RNA) where: Base-Base interactions energy: -445.451 where: short stacking energy: -176.210 Base-Backbone interact. energy: -0.157 local terms energy: -167.490738 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -599.342679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.342679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.652960 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.001 local terms energy: -164.620570 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.204 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -593.787617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.787617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.123039 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -163.978 Base-Backbone interact. energy: 0.094 local terms energy: -159.781553 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.650 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: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -592.184576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.702182 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.579 local terms energy: -158.909738 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -576.290059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.290059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.411233 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.042 local terms energy: -147.679793 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -578.860412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.860412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.435926 (E_RNA) where: Base-Base interactions energy: -428.589 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.122 local terms energy: -150.724955 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -567.330904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.330904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622918 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.015 local terms energy: -139.804745 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -43.865 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: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -572.170148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.170148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.610170 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.003 local terms energy: -152.043803 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -48.576 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: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -514.797826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.797826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.691290 (E_RNA) where: Base-Base interactions energy: -373.574 where: short stacking energy: -138.846 Base-Backbone interact. energy: 0.238 local terms energy: -142.355112 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -41.175 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: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -323.500729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.500729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.558553 (E_RNA) where: Base-Base interactions energy: -235.400 where: short stacking energy: -98.284 Base-Backbone interact. energy: -0.449 local terms energy: -108.961112 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 20.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -611.656340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.656340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.928707 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -174.144 Base-Backbone interact. energy: -0.176 local terms energy: -170.930158 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -51.564 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: 280 Temperature: 0.950000 Total energy: -614.419860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.419860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.567689 (E_RNA) where: Base-Base interactions energy: -449.082 where: short stacking energy: -174.186 Base-Backbone interact. energy: -0.122 local terms energy: -165.364300 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -596.936726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.936726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.163051 (E_RNA) where: Base-Base interactions energy: -439.269 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.001 local terms energy: -157.893248 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -593.193509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.193509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407555 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.002 local terms energy: -165.212123 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -51.435 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: 280 Temperature: 1.100000 Total energy: -575.448609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.448609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538557 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.002 local terms energy: -149.666864 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -567.858617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.858617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.188165 (E_RNA) where: Base-Base interactions energy: -426.284 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.417 local terms energy: -141.487540 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -50.095 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: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -577.471200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.471200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.541390 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.000 local terms energy: -160.152985 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -555.865302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.865302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.194254 (E_RNA) where: Base-Base interactions energy: -415.813 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.586 local terms energy: -139.971146 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -509.869827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.869827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.827370 (E_RNA) where: Base-Base interactions energy: -378.139 where: short stacking energy: -142.496 Base-Backbone interact. energy: 0.696 local terms energy: -133.384874 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -357.070952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.070952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.954171 (E_RNA) where: Base-Base interactions energy: -261.233 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.324 local terms energy: -108.397934 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 12.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -608.408404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.408404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.430947 (E_RNA) where: Base-Base interactions energy: -435.434 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.000 local terms energy: -172.996641 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -610.313865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.313865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.414282 (E_RNA) where: Base-Base interactions energy: -451.466 where: short stacking energy: -170.799 Base-Backbone interact. energy: 0.163 local terms energy: -159.111161 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -50.900 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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -599.483287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.483287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.594107 (E_RNA) where: Base-Base interactions energy: -446.201 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.001 local terms energy: -153.391589 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -51.052 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: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -599.525841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.525841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.694660 (E_RNA) where: Base-Base interactions energy: -433.018 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.000 local terms energy: -166.676419 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -51.112 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -569.938943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.938943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.201002 (E_RNA) where: Base-Base interactions energy: -432.212 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.012 local terms energy: -141.818739 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -584.531542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.531542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.750149 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.007 local terms energy: -161.297240 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -49.792 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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -569.222292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.222292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590029 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.002 local terms energy: -145.097608 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.173 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: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -557.224042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.224042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.378662 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.020 local terms energy: -144.675926 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -523.069965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.069965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.452851 (E_RNA) where: Base-Base interactions energy: -394.073 where: short stacking energy: -146.579 Base-Backbone interact. energy: 2.358 local terms energy: -132.055520 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -348.946576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.946576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.643586 (E_RNA) where: Base-Base interactions energy: -259.042 where: short stacking energy: -96.944 Base-Backbone interact. energy: -0.543 local terms energy: -103.393552 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 12.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -605.259423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.259423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.988559 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.023 local terms energy: -169.227554 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -51.168 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: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -606.547488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.547488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.912158 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.000 local terms energy: -173.417054 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -592.166458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.166458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600592 (E_RNA) where: Base-Base interactions energy: -439.378 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.001 local terms energy: -153.221108 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -604.696524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.696524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.931195 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.013 local terms energy: -168.337932 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -50.798 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -582.483152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.483152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.774181 (E_RNA) where: Base-Base interactions energy: -425.107 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.001 local terms energy: -158.116741 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -576.958472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.958472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.164561 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.001 local terms energy: -150.597655 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -566.415412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.415412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.545976 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.003 local terms energy: -144.919810 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -48.773 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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -563.107764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.107764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.408624 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.001 local terms energy: -149.038599 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -499.638529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.638529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.472344 (E_RNA) where: Base-Base interactions energy: -376.080 where: short stacking energy: -142.847 Base-Backbone interact. energy: 3.118 local terms energy: -130.507834 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -351.359462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.359462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.660676 (E_RNA) where: Base-Base interactions energy: -259.074 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.397 local terms energy: -106.751004 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 12.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -608.641685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.053497 (E_RNA) where: Base-Base interactions energy: -445.179 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.001 local terms energy: -163.872980 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -607.876713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.876713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.921009 (E_RNA) where: Base-Base interactions energy: -448.353 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.001 local terms energy: -159.566614 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.846 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: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -597.110678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.110678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393459 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.002 local terms energy: -157.908369 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.100 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: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -590.191849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.473110 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.001 local terms energy: -163.452025 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.318 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: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -580.184814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.184814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.505360 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.371 local terms energy: -150.840154 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -50.476 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -572.449492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.449492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686184 (E_RNA) where: Base-Base interactions energy: -408.981 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.041 local terms energy: -163.664223 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -46.686 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: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -571.862736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.862736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.983988 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.003 local terms energy: -149.592428 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -561.649622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.649622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.970790 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.042 local terms energy: -133.168224 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -47.774 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: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -507.631000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.631000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.227049 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -132.876 Base-Backbone interact. energy: 3.082 local terms energy: -136.377076 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -351.186569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.186569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.903552 (E_RNA) where: Base-Base interactions energy: -266.261 where: short stacking energy: -100.506 Base-Backbone interact. energy: -0.319 local terms energy: -99.553751 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -609.302694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.302694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.593705 (E_RNA) where: Base-Base interactions energy: -441.098 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.149 local terms energy: -168.346372 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.532 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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -604.415428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.415428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.659197 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.856 local terms energy: -159.564049 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -49.436 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: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -604.109412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.109412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.378889 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.042 local terms energy: -166.373317 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -51.374 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -588.098291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.098291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257329 (E_RNA) where: Base-Base interactions energy: -445.622 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.002 local terms energy: -142.633639 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -573.839052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.839052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986198 (E_RNA) where: Base-Base interactions energy: -426.871 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.003 local terms energy: -147.112052 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -50.214 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: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -575.243725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.493590 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.001 local terms energy: -147.878643 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -48.840 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: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -570.783003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.783003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944580 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.001 local terms energy: -147.794931 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -46.691 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -559.403360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.403360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.360890 (E_RNA) where: Base-Base interactions energy: -409.257 where: short stacking energy: -154.065 Base-Backbone interact. energy: -0.001 local terms energy: -151.102439 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -518.547374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.547374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.117868 (E_RNA) where: Base-Base interactions energy: -383.361 where: short stacking energy: -142.452 Base-Backbone interact. energy: 2.275 local terms energy: -138.031870 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -39.284 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -360.347145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.347145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.329059 (E_RNA) where: Base-Base interactions energy: -260.471 where: short stacking energy: -88.721 Base-Backbone interact. energy: -0.277 local terms energy: -112.754139 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 12.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -620.198504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.198504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.543350 (E_RNA) where: Base-Base interactions energy: -445.621 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.002 local terms energy: -174.920747 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -606.401348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.401348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.831448 (E_RNA) where: Base-Base interactions energy: -438.298 where: short stacking energy: -172.393 Base-Backbone interact. energy: -0.041 local terms energy: -168.492402 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.523 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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -596.658928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.658928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953527 (E_RNA) where: Base-Base interactions energy: -434.590 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.002 local terms energy: -162.361305 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -600.321248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.486070 (E_RNA) where: Base-Base interactions energy: -437.694 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.001 local terms energy: -162.791917 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -578.757835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.757835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.855188 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -161.335 Base-Backbone interact. energy: 0.322 local terms energy: -149.034236 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -47.069 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: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -577.509323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.509323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760843 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.003 local terms energy: -151.700350 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -569.077743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.077743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.379209 (E_RNA) where: Base-Base interactions energy: -419.871 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.001 local terms energy: -149.507076 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -45.599 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: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -527.963565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.963565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.679098 (E_RNA) where: Base-Base interactions energy: -395.121 where: short stacking energy: -147.590 Base-Backbone interact. energy: 1.103 local terms energy: -134.660660 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -563.439353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.439353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.482310 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.003 local terms energy: -145.767549 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -49.852 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -374.788758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.788758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.627913 (E_RNA) where: Base-Base interactions energy: -278.077 where: short stacking energy: -111.517 Base-Backbone interact. energy: 2.127 local terms energy: -114.678005 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 15.839 (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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -613.942830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.942830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.343643 (E_RNA) where: Base-Base interactions energy: -452.996 where: short stacking energy: -178.837 Base-Backbone interact. energy: -0.002 local terms energy: -161.346101 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -51.361 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -604.271617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.271617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.567031 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.002 local terms energy: -163.308862 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -48.813 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: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -603.917955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.917955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.940346 (E_RNA) where: Base-Base interactions energy: -443.133 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.003 local terms energy: -160.804877 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -586.171665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.578924 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.003 local terms energy: -152.980562 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -51.483 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -575.295014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.295014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748467 (E_RNA) where: Base-Base interactions energy: -419.853 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.241 local terms energy: -155.655017 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -51.200 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -584.329943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.329943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.541045 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.009 local terms energy: -154.822520 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -567.848268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.848268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.270140 (E_RNA) where: Base-Base interactions energy: -418.003 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.001 local terms energy: -150.266075 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -523.485814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.485814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.977573 (E_RNA) where: Base-Base interactions energy: -395.141 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.246 local terms energy: -128.590275 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -44.060 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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -543.016699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.016699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.674256 (E_RNA) where: Base-Base interactions energy: -404.840 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.001 local terms energy: -138.833982 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -386.244178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.244178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.000836 (E_RNA) where: Base-Base interactions energy: -277.185 where: short stacking energy: -104.073 Base-Backbone interact. energy: 0.459 local terms energy: -113.274238 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 3.757 (S_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: 287 Temperature: 0.900000 Total energy: -616.793690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.793690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.810122 (E_RNA) where: Base-Base interactions energy: -450.655 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.004 local terms energy: -166.150675 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -47.703 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -602.784409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.784409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.967529 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.001 local terms energy: -167.159146 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -599.829264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.950358 (E_RNA) where: Base-Base interactions energy: -436.176 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.000 local terms energy: -163.774587 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -590.874499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.874499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.140837 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.239 local terms energy: -156.940255 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -590.730788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.730788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945778 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.001 local terms energy: -163.494154 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.039 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -575.333238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.333238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.585040 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.649 local terms energy: -156.280510 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -579.394916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.394916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802638 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -167.987 Base-Backbone interact. energy: 0.753 local terms energy: -147.160270 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -51.987 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: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -563.290338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.290338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.747901 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -164.468 Base-Backbone interact. energy: 1.981 local terms energy: -145.154987 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -49.995 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: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -518.573477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.573477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.729535 (E_RNA) where: Base-Base interactions energy: -380.611 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.114 local terms energy: -140.004891 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -388.513239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.513239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.830556 (E_RNA) where: Base-Base interactions energy: -285.831 where: short stacking energy: -94.576 Base-Backbone interact. energy: -0.371 local terms energy: -110.628949 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -608.237823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.237823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.444455 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.001 local terms energy: -168.987015 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -50.320 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: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -601.233149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.233149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357617 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -167.328 Base-Backbone interact. energy: 0.777 local terms energy: -163.461581 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -48.226 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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -592.024730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.024730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.473140 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.001 local terms energy: -167.653350 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -51.619 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: 288 Temperature: 1.050000 Total energy: -598.854922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.854922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.098846 (E_RNA) where: Base-Base interactions energy: -434.232 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.003 local terms energy: -164.864023 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -51.639 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: 288 Temperature: 1.100000 Total energy: -581.108938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.108938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.441588 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.058 local terms energy: -155.748121 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -48.444 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: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -589.998439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.998439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550510 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.279 local terms energy: -153.212467 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -572.474934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.474934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.657694 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -161.988 Base-Backbone interact. energy: 1.354 local terms energy: -150.422765 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -569.659193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.659193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.026133 (E_RNA) where: Base-Base interactions energy: -407.288 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.776 local terms energy: -161.961958 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -501.526251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.526251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.132608 (E_RNA) where: Base-Base interactions energy: -381.229 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.414 local terms energy: -120.489152 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -376.860683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.860683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.400775 (E_RNA) where: Base-Base interactions energy: -277.922 where: short stacking energy: -103.586 Base-Backbone interact. energy: -0.670 local terms energy: -112.809037 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 14.540 (S_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: 289 Temperature: 0.900000 Total energy: -608.178739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.178739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.392257 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.002 local terms energy: -169.217636 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -49.192 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -604.295336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.295336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.476966 (E_RNA) where: Base-Base interactions energy: -446.200 where: short stacking energy: -173.947 Base-Backbone interact. energy: -0.003 local terms energy: -158.274241 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -596.738323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.738323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235734 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -169.015 Base-Backbone interact. energy: 0.226 local terms energy: -166.518306 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -48.234 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: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -592.187424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.187424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.302531 (E_RNA) where: Base-Base interactions energy: -433.673 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.033 local terms energy: -158.596590 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -49.881 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: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -572.901036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.198432 (E_RNA) where: Base-Base interactions energy: -418.462 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.122 local terms energy: -157.092702 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -579.030877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.256920 (E_RNA) where: Base-Base interactions energy: -436.588 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.023 local terms energy: -142.646076 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -573.487559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.905854 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.007 local terms energy: -157.982151 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.410 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: 289 Temperature: 1.250000 Total energy: -496.217022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.217022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.657692 (E_RNA) where: Base-Base interactions energy: -372.802 where: short stacking energy: -144.069 Base-Backbone interact. energy: -1.032 local terms energy: -126.308042 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -554.905308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.905308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.324160 (E_RNA) where: Base-Base interactions energy: -409.413 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.021 local terms energy: -145.889799 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -409.020797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.020797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.851835 (E_RNA) where: Base-Base interactions energy: -318.403 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.175 local terms energy: -104.274098 where: bonds (distance) C4'-P energy: -6.662 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 13.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -605.085774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.085774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.155868 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.001 local terms energy: -166.130211 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -51.184 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: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -603.134108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.134108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.376564 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.043 local terms energy: -163.311750 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -48.510 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -594.651414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.651414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.263497 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.001 local terms energy: -158.058954 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -586.581781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.581781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.689381 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.001 local terms energy: -152.923618 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -586.893150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.893150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.336070 (E_RNA) where: Base-Base interactions energy: -425.944 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.000 local terms energy: -162.052662 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -568.081709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.081709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.642265 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.306 local terms energy: -147.692729 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -570.182808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.182808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.558505 (E_RNA) where: Base-Base interactions energy: -437.057 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.000 local terms energy: -133.501176 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.955 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: 290 Temperature: 1.250000 Total energy: -485.136267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.136267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.998308 (E_RNA) where: Base-Base interactions energy: -367.864 where: short stacking energy: -138.689 Base-Backbone interact. energy: 3.300 local terms energy: -123.567433 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -554.737937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.737937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.045601 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.484 local terms energy: -133.911320 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -383.197714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.197714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.258760 (E_RNA) where: Base-Base interactions energy: -297.020 where: short stacking energy: -119.271 Base-Backbone interact. energy: -0.972 local terms energy: -101.266297 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 16.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -608.457165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.457165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.617370 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.019 local terms energy: -170.796265 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -52.190 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: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -602.352491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.352491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.592830 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.000 local terms energy: -172.183915 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.813 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -596.207857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.207857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374734 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.003 local terms energy: -163.191550 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -51.640 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -579.165563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.165563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232235 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.055 local terms energy: -148.013588 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -585.286314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.417139 (E_RNA) where: Base-Base interactions energy: -438.108 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.004 local terms energy: -147.304939 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.765 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -581.817776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.817776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.118274 (E_RNA) where: Base-Base interactions energy: -433.442 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.001 local terms energy: -148.675070 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -564.224665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.224665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.116790 (E_RNA) where: Base-Base interactions energy: -409.777 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.007 local terms energy: -155.332353 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -552.474341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.474341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.756382 (E_RNA) where: Base-Base interactions energy: -414.157 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.034 local terms energy: -138.566247 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -467.890387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.890387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.484352 (E_RNA) where: Base-Base interactions energy: -350.748 where: short stacking energy: -125.064 Base-Backbone interact. energy: -0.099 local terms energy: -119.637300 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -381.906556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.906556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.179865 (E_RNA) where: Base-Base interactions energy: -284.763 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.773 local terms energy: -109.643888 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 13.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -611.449123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.449123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.673808 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.041 local terms energy: -177.521193 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -49.389 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: 292 Temperature: 0.950000 Total energy: -603.635763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.635763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.904476 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -172.003 Base-Backbone interact. energy: -0.000 local terms energy: -162.182080 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.925 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -597.973970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.973970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305654 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.003 local terms energy: -159.560686 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -50.600 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -582.131283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.131283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.593005 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.041 local terms energy: -158.694033 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -585.285441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.285441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655046 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.001 local terms energy: -162.370238 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -570.531947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.135517 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.001 local terms energy: -154.185956 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -564.372825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.372825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.921803 (E_RNA) where: Base-Base interactions energy: -426.187 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.041 local terms energy: -138.693416 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -47.656 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: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -561.500817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.500817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604103 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.202 local terms energy: -143.055580 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.191 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: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -475.830133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.830133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.869848 (E_RNA) where: Base-Base interactions energy: -366.531 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.236 local terms energy: -114.102786 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -38.149 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: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -394.733411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.733411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.154481 (E_RNA) where: Base-Base interactions energy: -287.167 where: short stacking energy: -115.469 Base-Backbone interact. energy: -1.265 local terms energy: -118.722612 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 12.421 (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: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -608.423062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.423062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.633887 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.001 local terms energy: -166.755469 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -601.557620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.557620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.989578 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.130 local terms energy: -169.056610 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -597.020065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.020065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.132583 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.000 local terms energy: -153.785429 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -584.290012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.290012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.618612 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.001 local terms energy: -163.560939 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -583.598936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.598936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.822313 (E_RNA) where: Base-Base interactions energy: -426.648 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.016 local terms energy: -157.157760 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -578.249739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.249739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.420401 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.123 local terms energy: -158.598725 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -51.299 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: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -569.339745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.339745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.701643 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.002 local terms energy: -148.095060 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -564.878572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.878572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.486438 (E_RNA) where: Base-Base interactions energy: -420.672 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.001 local terms energy: -145.526174 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -470.370135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.370135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.957385 (E_RNA) where: Base-Base interactions energy: -353.784 where: short stacking energy: -121.841 Base-Backbone interact. energy: -0.016 local terms energy: -118.439734 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -400.739972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.739972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.911978 (E_RNA) where: Base-Base interactions energy: -290.024 where: short stacking energy: -107.686 Base-Backbone interact. energy: -0.480 local terms energy: -115.407564 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -614.292499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.292499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.581007 (E_RNA) where: Base-Base interactions energy: -439.868 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.003 local terms energy: -174.709705 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -586.890485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.418454 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.017 local terms energy: -156.336744 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -595.441074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.441074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.680565 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.000 local terms energy: -155.946877 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -47.312 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: 294 Temperature: 1.050000 Total energy: -587.476079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.476079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590473 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.002 local terms energy: -153.091788 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -48.469 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: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -581.494205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.494205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.591344 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.042 local terms energy: -151.104614 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -50.980 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: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -571.879212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.879212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.001043 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.001 local terms energy: -148.313184 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -47.427 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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -565.648906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.648906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843502 (E_RNA) where: Base-Base interactions energy: -419.313 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.001 local terms energy: -146.529880 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -565.192027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.192027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.469442 (E_RNA) where: Base-Base interactions energy: -414.576 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.006 local terms energy: -150.887715 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -48.450 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: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -479.000075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.000075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.243789 (E_RNA) where: Base-Base interactions energy: -358.383 where: short stacking energy: -135.861 Base-Backbone interact. energy: -0.372 local terms energy: -130.495317 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -401.921208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.921208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.962266 (E_RNA) where: Base-Base interactions energy: -297.454 where: short stacking energy: -113.435 Base-Backbone interact. energy: -2.130 local terms energy: -121.377939 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 19.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -612.308539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.308539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.543681 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.001 local terms energy: -171.142645 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -51.504 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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -597.568652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.568652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.591322 (E_RNA) where: Base-Base interactions energy: -434.981 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.004 local terms energy: -162.606663 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -51.231 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: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -598.042670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.042670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332715 (E_RNA) where: Base-Base interactions energy: -432.632 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.001 local terms energy: -165.699313 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -587.088583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205796 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.002 local terms energy: -148.901591 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -49.021 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: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -585.410107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.410107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.604698 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.002 local terms energy: -151.798608 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -47.564 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: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -581.067310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.501348 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.010 local terms energy: -153.119618 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -50.064 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: 295 Temperature: 1.200000 Total energy: -571.750588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.750588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.983282 (E_RNA) where: Base-Base interactions energy: -417.568 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.042 local terms energy: -154.373356 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -560.273016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.446231 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.166 local terms energy: -142.168167 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -482.304075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.304075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.175919 (E_RNA) where: Base-Base interactions energy: -361.367 where: short stacking energy: -142.066 Base-Backbone interact. energy: 1.682 local terms energy: -133.491611 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -390.735629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.735629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.398791 (E_RNA) where: Base-Base interactions energy: -283.223 where: short stacking energy: -106.904 Base-Backbone interact. energy: -1.060 local terms energy: -121.116257 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 14.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -612.724256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.724256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.847983 (E_RNA) where: Base-Base interactions energy: -446.732 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.212 local terms energy: -165.904362 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -49.418 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -606.803525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.803525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.908648 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.003 local terms energy: -170.017240 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.317 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -596.251152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.251152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.442731 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.001 local terms energy: -162.510363 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.503 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -583.615118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.615118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.856034 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.001 local terms energy: -154.207295 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -47.222 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: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -573.679991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.679991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.145283 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -164.158 Base-Backbone interact. energy: 0.170 local terms energy: -151.954200 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -51.409 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -589.166445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.250625 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -173.601 Base-Backbone interact. energy: -0.156 local terms energy: -149.205108 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -570.821982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.821982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.112485 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.288 local terms energy: -150.762362 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -560.342145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.342145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.867190 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.043 local terms energy: -146.105787 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -503.355017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.355017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.124486 (E_RNA) where: Base-Base interactions energy: -383.074 where: short stacking energy: -147.459 Base-Backbone interact. energy: 0.802 local terms energy: -123.852362 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -401.848608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.848608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.732357 (E_RNA) where: Base-Base interactions energy: -297.980 where: short stacking energy: -116.429 Base-Backbone interact. energy: -0.332 local terms energy: -117.254008 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 12.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -609.864779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.864779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.985034 (E_RNA) where: Base-Base interactions energy: -443.322 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.010 local terms energy: -166.652804 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.420 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -597.006494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.006494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516843 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.006 local terms energy: -155.516010 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -599.198360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.198360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.561645 (E_RNA) where: Base-Base interactions energy: -432.776 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.001 local terms energy: -166.783935 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -591.463848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.463848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.911059 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -172.443 Base-Backbone interact. energy: -0.123 local terms energy: -155.549433 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.866 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -585.160243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.160243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.427078 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.001 local terms energy: -156.618500 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -579.720548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.114962 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -168.273 Base-Backbone interact. energy: 0.051 local terms energy: -154.105547 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -49.449 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -568.123374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.123374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.515937 (E_RNA) where: Base-Base interactions energy: -432.814 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.003 local terms energy: -135.698922 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -568.468826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.468826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916650 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.041 local terms energy: -150.850844 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -544.974003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.974003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.173314 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.123 local terms energy: -148.092990 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -462.239557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.239557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.469802 (E_RNA) where: Base-Base interactions energy: -334.074 where: short stacking energy: -130.722 Base-Backbone interact. energy: -2.149 local terms energy: -133.246779 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 7.230 (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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -604.994096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.994096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.248000 (E_RNA) where: Base-Base interactions energy: -445.316 where: short stacking energy: -176.455 Base-Backbone interact. energy: -0.002 local terms energy: -159.929573 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -600.675396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.675396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.932912 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.003 local terms energy: -165.533252 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -602.297602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.297602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.391184 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.004 local terms energy: -166.216315 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -585.651430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.651430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.184072 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.001 local terms energy: -156.917348 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -597.355464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.355464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.437763 (E_RNA) where: Base-Base interactions energy: -443.982 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.001 local terms energy: -153.454073 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -582.342083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.342083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.577211 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.000 local terms energy: -161.284747 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -47.214 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -561.137010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.137010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.385860 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.001 local terms energy: -140.765186 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -47.263 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: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -563.853095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.853095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.178754 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.002 local terms energy: -144.683838 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -557.649535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.649535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.285554 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.007 local terms energy: -152.553933 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.341 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -473.706913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.706913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.085396 (E_RNA) where: Base-Base interactions energy: -358.663 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.204 local terms energy: -120.218578 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -611.690450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.690450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.015615 (E_RNA) where: Base-Base interactions energy: -443.190 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.001 local terms energy: -168.824569 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -600.490301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.490301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.980001 (E_RNA) where: Base-Base interactions energy: -444.978 where: short stacking energy: -176.983 Base-Backbone interact. energy: -0.002 local terms energy: -155.999354 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.488 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: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -604.224942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.224942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.252192 (E_RNA) where: Base-Base interactions energy: -443.613 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.122 local terms energy: -160.517319 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.204 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: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -580.848711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.848711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.014486 (E_RNA) where: Base-Base interactions energy: -428.339 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.001 local terms energy: -152.675178 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -583.791152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.791152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.128780 (E_RNA) where: Base-Base interactions energy: -429.837 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.000 local terms energy: -154.877412 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -570.779133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.779133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.905171 (E_RNA) where: Base-Base interactions energy: -433.140 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.001 local terms energy: -137.764689 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -575.131115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.131115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.340486 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.001 local terms energy: -148.957258 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -556.180041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.180041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.420605 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.240 local terms energy: -136.566172 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -541.304713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.304713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.007459 (E_RNA) where: Base-Base interactions energy: -415.588 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.166 local terms energy: -126.253181 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -47.933 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -459.272831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.272831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.363259 (E_RNA) where: Base-Base interactions energy: -343.947 where: short stacking energy: -130.150 Base-Backbone interact. energy: -0.718 local terms energy: -120.724402 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -613.457807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.457807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.620285 (E_RNA) where: Base-Base interactions energy: -449.781 where: short stacking energy: -176.543 Base-Backbone interact. energy: -0.001 local terms energy: -163.838398 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -51.411 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: 300 Temperature: 0.950000 Total energy: -597.048525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.048525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.518410 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.002 local terms energy: -167.615704 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -597.734699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.734699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.877371 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.002 local terms energy: -158.802618 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -589.289285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.289285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331498 (E_RNA) where: Base-Base interactions energy: -435.335 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.002 local terms energy: -153.994849 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -579.499568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.871473 (E_RNA) where: Base-Base interactions energy: -426.585 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.575 local terms energy: -152.792945 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -579.974204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.974204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447615 (E_RNA) where: Base-Base interactions energy: -432.145 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.001 local terms energy: -148.758887 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -571.973998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263831 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.002 local terms energy: -146.823650 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.520 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: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -561.148239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.148239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515739 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.004 local terms energy: -148.169330 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -557.977339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.306895 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.002 local terms energy: -146.635050 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.567 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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -477.710411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.710411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.047477 (E_RNA) where: Base-Base interactions energy: -355.346 where: short stacking energy: -122.184 Base-Backbone interact. energy: -0.880 local terms energy: -128.821996 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -618.731394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.731394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.983888 (E_RNA) where: Base-Base interactions energy: -441.701 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.000 local terms energy: -177.282534 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -51.878 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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -596.827332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.827332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005010 (E_RNA) where: Base-Base interactions energy: -441.352 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.001 local terms energy: -155.652170 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -592.606954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.606954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.832611 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.019 local terms energy: -166.140249 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -590.490100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.490100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.556148 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.002 local terms energy: -153.459346 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -50.057 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: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -584.867237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.867237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.045380 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.001 local terms energy: -163.714969 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -51.771 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -576.616597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.616597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.107979 (E_RNA) where: Base-Base interactions energy: -420.875 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.214 local terms energy: -156.018992 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.916 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -569.021612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.021612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.681934 (E_RNA) where: Base-Base interactions energy: -415.409 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.012 local terms energy: -154.260375 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -570.531355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.634631 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.002 local terms energy: -150.033353 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -49.720 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: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -563.241073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.241073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.391893 (E_RNA) where: Base-Base interactions energy: -417.342 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.002 local terms energy: -146.047844 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.888 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: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -488.978112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.978112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.960878 (E_RNA) where: Base-Base interactions energy: -362.253 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.987 local terms energy: -130.721195 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -617.838218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.838218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.858262 (E_RNA) where: Base-Base interactions energy: -448.028 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.001 local terms energy: -169.829240 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -53.281 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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -603.546287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.546287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.710953 (E_RNA) where: Base-Base interactions energy: -445.590 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.004 local terms energy: -158.117206 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -50.846 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -591.641552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.641552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.875329 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.001 local terms energy: -155.509975 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.871 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: 302 Temperature: 1.050000 Total energy: -598.101683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.101683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.117709 (E_RNA) where: Base-Base interactions energy: -434.360 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.212 local terms energy: -163.545513 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.593 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: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -580.331783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.331783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.800617 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.027 local terms energy: -150.497014 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -47.835 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -571.536907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.536907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.710200 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.001 local terms energy: -146.796521 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -573.854644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.332891 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.003 local terms energy: -154.146485 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -567.005812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.005812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.200973 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.027 local terms energy: -150.015224 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -48.032 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -567.257944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.257944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.850163 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.009 local terms energy: -148.242793 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -47.605 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: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -469.041801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.041801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.291197 (E_RNA) where: Base-Base interactions energy: -345.810 where: short stacking energy: -128.174 Base-Backbone interact. energy: 0.571 local terms energy: -131.051857 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 7.249 (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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -611.499105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.499105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.698568 (E_RNA) where: Base-Base interactions energy: -447.093 where: short stacking energy: -175.359 Base-Backbone interact. energy: 0.347 local terms energy: -164.951923 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -606.562649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.562649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.788116 (E_RNA) where: Base-Base interactions energy: -444.521 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.041 local terms energy: -162.225998 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -51.841 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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -599.459742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.459742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.789413 (E_RNA) where: Base-Base interactions energy: -443.861 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.004 local terms energy: -155.924683 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -587.818078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.818078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.227669 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.001 local terms energy: -160.674461 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -588.813138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.813138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.001172 (E_RNA) where: Base-Base interactions energy: -430.814 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.011 local terms energy: -158.176259 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -48.233 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: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -578.384203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.670824 (E_RNA) where: Base-Base interactions energy: -428.397 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.001 local terms energy: -150.272263 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -50.842 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: 303 Temperature: 1.200000 Total energy: -573.605121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.877749 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.001 local terms energy: -153.516907 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -565.329550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.329550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.489789 (E_RNA) where: Base-Base interactions energy: -416.413 where: short stacking energy: -155.656 Base-Backbone interact. energy: -0.049 local terms energy: -149.027798 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.920 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -544.247095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.247095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.738122 (E_RNA) where: Base-Base interactions energy: -396.679 where: short stacking energy: -149.807 Base-Backbone interact. energy: -0.033 local terms energy: -148.025401 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -49.021 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -477.688677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.688677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.039988 (E_RNA) where: Base-Base interactions energy: -334.286 where: short stacking energy: -128.244 Base-Backbone interact. energy: -1.411 local terms energy: -145.342723 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -606.800368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.800368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.085783 (E_RNA) where: Base-Base interactions energy: -445.594 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.002 local terms energy: -162.695739 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -605.767167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.767167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133503 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -175.417 Base-Backbone interact. energy: -0.009 local terms energy: -170.472400 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -587.685152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.685152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.141630 (E_RNA) where: Base-Base interactions energy: -440.612 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.001 local terms energy: -147.528687 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -48.376 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: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -588.646875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.646875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.889778 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.004 local terms energy: -164.279804 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -584.066004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.066004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.558815 (E_RNA) where: Base-Base interactions energy: -431.225 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.003 local terms energy: -153.331061 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -50.621 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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -577.160743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.160743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.845969 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.003 local terms energy: -152.981114 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -564.177372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.177372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.448824 (E_RNA) where: Base-Base interactions energy: -417.108 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.000 local terms energy: -147.340188 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -50.911 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: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -566.323410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.323410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.812508 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.004 local terms energy: -153.778522 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -556.144566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.144566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.753571 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -151.324 Base-Backbone interact. energy: -0.280 local terms energy: -158.823700 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -471.870812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.870812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.050554 (E_RNA) where: Base-Base interactions energy: -351.792 where: short stacking energy: -126.388 Base-Backbone interact. energy: -2.044 local terms energy: -126.214692 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 8.180 (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: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -616.608480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.608480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.779044 (E_RNA) where: Base-Base interactions energy: -449.709 where: short stacking energy: -175.151 Base-Backbone interact. energy: -0.000 local terms energy: -167.397414 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -592.399977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.399977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680055 (E_RNA) where: Base-Base interactions energy: -444.476 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.001 local terms energy: -148.203339 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -594.870481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.870481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.265011 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.172 local terms energy: -158.676942 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.142 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: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -589.109754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519255 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.047 local terms energy: -161.840454 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -585.882412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259635 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.280 local terms energy: -151.967179 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -577.721332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177457 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.281 local terms energy: -156.984357 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -566.539266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.539266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.642546 (E_RNA) where: Base-Base interactions energy: -418.994 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.001 local terms energy: -147.647143 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -45.826 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: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -552.619463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.619463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.961829 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.003 local terms energy: -143.547812 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.765 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: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -559.461791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.769509 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.004 local terms energy: -142.622118 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -447.872939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.872939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.633230 (E_RNA) where: Base-Base interactions energy: -330.035 where: short stacking energy: -119.525 Base-Backbone interact. energy: 0.020 local terms energy: -127.618677 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -608.467294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.467294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.606036 (E_RNA) where: Base-Base interactions energy: -437.063 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.000 local terms energy: -171.809585 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -604.583411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.583411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.767397 (E_RNA) where: Base-Base interactions energy: -440.619 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.000 local terms energy: -164.148254 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -49.399 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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -599.598002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.598002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.759721 (E_RNA) where: Base-Base interactions energy: -439.221 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.005 local terms energy: -160.533383 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.353 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: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -595.246970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416781 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.001 local terms energy: -158.463292 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.932 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: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -589.370669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.370669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.629069 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.002 local terms energy: -153.678801 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -571.828110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.549324 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.042 local terms energy: -137.673727 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -48.948 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -563.112591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.112591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.667021 (E_RNA) where: Base-Base interactions energy: -415.816 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.007 local terms energy: -147.844805 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -560.249411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.249411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.538225 (E_RNA) where: Base-Base interactions energy: -411.661 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.577 local terms energy: -148.300308 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.943 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: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -565.992484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.992484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.530281 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.043 local terms energy: -150.623314 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -440.988116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.988116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.513383 (E_RNA) where: Base-Base interactions energy: -326.108 where: short stacking energy: -115.018 Base-Backbone interact. energy: -0.235 local terms energy: -122.170689 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -601.837444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.837444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.021909 (E_RNA) where: Base-Base interactions energy: -439.103 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.286 local terms energy: -162.632794 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.633 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -602.555420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.555420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.871665 (E_RNA) where: Base-Base interactions energy: -440.955 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.001 local terms energy: -161.915636 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -593.879992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.879992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268204 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.011 local terms energy: -155.452254 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -587.038958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.038958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.354255 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.002 local terms energy: -158.131951 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -581.306943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.306943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.460769 (E_RNA) where: Base-Base interactions energy: -423.233 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.005 local terms energy: -158.222927 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.126 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: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -593.018791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.018791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.134138 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.000 local terms energy: -160.939151 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.951 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: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -571.861805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.861805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.041625 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.123 local terms energy: -144.229549 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -587.904641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.904641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.402007 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.211 local terms energy: -154.451329 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -549.806645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.806645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.996217 (E_RNA) where: Base-Base interactions energy: -405.236 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.003 local terms energy: -146.058733 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -431.867785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.867785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.980012 (E_RNA) where: Base-Base interactions energy: -327.391 where: short stacking energy: -126.957 Base-Backbone interact. energy: -0.509 local terms energy: -114.080223 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 10.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -610.483297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.483297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.588582 (E_RNA) where: Base-Base interactions energy: -445.249 where: short stacking energy: -173.633 Base-Backbone interact. energy: -0.000 local terms energy: -165.339123 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -600.648139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.648139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.753232 (E_RNA) where: Base-Base interactions energy: -438.831 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.001 local terms energy: -161.920650 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.970 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -596.062393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.062393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.206964 (E_RNA) where: Base-Base interactions energy: -436.213 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.001 local terms energy: -159.992878 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.160 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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -590.980708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.980708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.388883 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.043 local terms energy: -161.113053 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -583.986054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.986054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144367 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.009 local terms energy: -151.227007 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -588.931023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184113 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.124 local terms energy: -163.216537 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -568.643234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.841455 (E_RNA) where: Base-Base interactions energy: -412.971 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.004 local terms energy: -155.866275 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -49.827 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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -560.627860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.627860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.186097 (E_RNA) where: Base-Base interactions energy: -419.257 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.004 local terms energy: -141.924970 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -47.111 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: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -560.503853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.503853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.597416 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.018 local terms energy: -145.184995 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -428.947579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.947579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.022781 (E_RNA) where: Base-Base interactions energy: -332.104 where: short stacking energy: -127.640 Base-Backbone interact. energy: -1.046 local terms energy: -109.873200 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 14.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -611.577985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.577985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.692552 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.019 local terms energy: -168.740169 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -605.790665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.023536 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -168.804 Base-Backbone interact. energy: 0.156 local terms energy: -165.784310 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -595.317675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.317675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.509738 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.149 local terms energy: -154.030217 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -51.941 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: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -593.774762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.774762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.920622 (E_RNA) where: Base-Base interactions energy: -434.022 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.213 local terms energy: -159.685886 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -48.503 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -581.135701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.135701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.356914 (E_RNA) where: Base-Base interactions energy: -439.487 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.239 local terms energy: -142.278214 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -576.830835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.830835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.046058 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.048 local terms energy: -155.215846 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -566.844275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.844275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.667069 (E_RNA) where: Base-Base interactions energy: -411.324 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.001 local terms energy: -156.342746 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -581.402111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.402111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.829803 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.241 local terms energy: -153.432392 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -563.018948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.471671 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.005 local terms energy: -149.118742 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -417.957977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.957977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.237707 (E_RNA) where: Base-Base interactions energy: -310.367 where: short stacking energy: -110.703 Base-Backbone interact. energy: -0.979 local terms energy: -116.891337 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 10.280 (S_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: 310 Temperature: 0.900000 Total energy: -607.756445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.756445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979956 (E_RNA) where: Base-Base interactions energy: -443.992 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.003 local terms energy: -163.985119 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -591.435018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.435018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.585097 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.003 local terms energy: -154.477681 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -51.889 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: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -602.108208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.108208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.388807 (E_RNA) where: Base-Base interactions energy: -442.339 where: short stacking energy: -174.354 Base-Backbone interact. energy: -0.004 local terms energy: -160.045616 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.905 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: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -589.533201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.533201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.893825 (E_RNA) where: Base-Base interactions energy: -426.186 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.001 local terms energy: -163.707027 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.560 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: 310 Temperature: 1.100000 Total energy: -584.815019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.815019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.254186 (E_RNA) where: Base-Base interactions energy: -420.274 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.004 local terms energy: -164.976446 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -569.011871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.011871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.398780 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.033 local terms energy: -145.188513 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -48.817 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: 310 Temperature: 1.200000 Total energy: -575.411748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.411748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.503626 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.587 local terms energy: -143.629208 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -573.216606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.216606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.785888 (E_RNA) where: Base-Base interactions energy: -418.165 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.001 local terms energy: -155.620564 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -566.845716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.845716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.941230 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -161.607 Base-Backbone interact. energy: 0.114 local terms energy: -154.979147 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -413.305928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.305928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.108841 (E_RNA) where: Base-Base interactions energy: -311.957 where: short stacking energy: -118.227 Base-Backbone interact. energy: -0.767 local terms energy: -110.384847 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -603.107402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.107402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.408445 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.000 local terms energy: -159.712581 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -605.728570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.770199 (E_RNA) where: Base-Base interactions energy: -445.575 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.001 local terms energy: -160.193635 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.591 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: 311 Temperature: 1.000000 Total energy: -593.880675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.880675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.160337 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.000 local terms energy: -158.597996 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.722 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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -593.064112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481860 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.049 local terms energy: -160.561908 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.727 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -581.391422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.391422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609144 (E_RNA) where: Base-Base interactions energy: -428.108 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.004 local terms energy: -153.497002 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -49.394 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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -572.487130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.487130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.787333 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.000 local terms energy: -151.628310 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -553.005739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.005739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.397250 (E_RNA) where: Base-Base interactions energy: -413.966 where: short stacking energy: -162.624 Base-Backbone interact. energy: -1.167 local terms energy: -138.264607 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -581.265700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.265700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.749074 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.007 local terms energy: -159.647561 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -566.386039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705235 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.136 local terms energy: -154.759445 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.555 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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -442.776720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.776720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.545292 (E_RNA) where: Base-Base interactions energy: -324.399 where: short stacking energy: -122.652 Base-Backbone interact. energy: 0.441 local terms energy: -126.586672 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 7.769 (S_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: 312 Temperature: 0.900000 Total energy: -600.873485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.873485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.021455 (E_RNA) where: Base-Base interactions energy: -445.203 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.001 local terms energy: -155.817937 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -46.869 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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -596.570882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.570882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.894392 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.001 local terms energy: -166.923846 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -592.977742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.977742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.109999 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.000 local terms energy: -164.843446 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -51.529 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: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -583.144824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402368 (E_RNA) where: Base-Base interactions energy: -439.269 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.001 local terms energy: -144.131767 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.504 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: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -581.988640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.988640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.238918 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.043 local terms energy: -154.674059 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -575.018247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.018247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.164423 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.045 local terms energy: -150.210693 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -566.324670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.324670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800227 (E_RNA) where: Base-Base interactions energy: -414.049 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.046 local terms energy: -152.705008 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -563.583154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.583154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.745761 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.065 local terms energy: -154.556026 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -544.410823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.410823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.570223 (E_RNA) where: Base-Base interactions energy: -406.574 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.001 local terms energy: -138.552115 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -418.444178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.444178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.485722 (E_RNA) where: Base-Base interactions energy: -321.539 where: short stacking energy: -120.672 Base-Backbone interact. energy: -1.113 local terms energy: -100.833587 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -606.504727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.504727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.006463 (E_RNA) where: Base-Base interactions energy: -447.494 where: short stacking energy: -174.000 Base-Backbone interact. energy: -0.003 local terms energy: -159.510184 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -602.809004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.809004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890139 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.001 local terms energy: -164.645179 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -50.206 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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -604.161990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.161990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.244928 (E_RNA) where: Base-Base interactions energy: -445.197 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.001 local terms energy: -159.120537 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -584.936673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.936673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.292163 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -154.774294 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -586.018781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.018781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230957 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.001 local terms energy: -154.307423 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -51.740 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: 313 Temperature: 1.150000 Total energy: -569.430584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.430584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.672333 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.015 local terms energy: -146.686489 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -50.508 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -568.558118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.765244 (E_RNA) where: Base-Base interactions energy: -424.665 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.000 local terms energy: -144.100224 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -555.531128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.531128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.049166 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -153.008 Base-Backbone interact. energy: 0.027 local terms energy: -149.545570 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -47.202 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: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -545.843719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.843719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.237243 (E_RNA) where: Base-Base interactions energy: -400.347 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.001 local terms energy: -147.694133 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -427.289911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.289911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.980122 (E_RNA) where: Base-Base interactions energy: -328.914 where: short stacking energy: -121.340 Base-Backbone interact. energy: 1.076 local terms energy: -106.141338 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -608.487398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.487398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.677317 (E_RNA) where: Base-Base interactions energy: -442.456 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.001 local terms energy: -166.220400 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -597.225962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.225962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653574 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.005 local terms energy: -164.085598 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -49.517 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: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -595.375837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.375837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.682401 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.000 local terms energy: -162.614348 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.464 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: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -578.366691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.366691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.513882 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.002 local terms energy: -161.173745 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -49.125 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -587.450900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.450900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.804125 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -163.661 Base-Backbone interact. energy: 0.709 local terms energy: -163.266837 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -574.277925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.277925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453789 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.294 local terms energy: -147.826715 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -562.045732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.045732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.042625 (E_RNA) where: Base-Base interactions energy: -415.180 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.052 local terms energy: -147.810831 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -581.999655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.132468 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.001 local terms energy: -153.248796 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -552.718451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.718451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.247189 (E_RNA) where: Base-Base interactions energy: -408.356 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.127 local terms energy: -147.390884 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.626 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -452.113175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.113175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.704308 (E_RNA) where: Base-Base interactions energy: -339.126 where: short stacking energy: -130.163 Base-Backbone interact. energy: 0.327 local terms energy: -119.904420 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -612.423309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.423309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.548258 (E_RNA) where: Base-Base interactions energy: -449.274 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.042 local terms energy: -163.232302 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -594.787122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.787122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.039636 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.001 local terms energy: -158.697481 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.121 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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -601.512119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.512119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.966007 (E_RNA) where: Base-Base interactions energy: -450.375 where: short stacking energy: -175.549 Base-Backbone interact. energy: -0.333 local terms energy: -151.258404 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -591.666162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.666162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851171 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.000 local terms energy: -162.891497 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -575.948895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.948895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.265035 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.123 local terms energy: -154.739046 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -582.363604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.363604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642773 (E_RNA) where: Base-Base interactions energy: -423.872 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.001 local terms energy: -158.769754 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -49.473 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: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -567.989448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.605492 (E_RNA) where: Base-Base interactions energy: -413.144 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.006 local terms energy: -155.455106 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -553.123307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.374136 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.307 local terms energy: -149.313082 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -558.239515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.239515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.637542 (E_RNA) where: Base-Base interactions energy: -407.460 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.156 local terms energy: -151.021503 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -449.645723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.645723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.786128 (E_RNA) where: Base-Base interactions energy: -344.395 where: short stacking energy: -133.545 Base-Backbone interact. energy: 1.111 local terms energy: -112.501676 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -610.003496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.003496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.081883 (E_RNA) where: Base-Base interactions energy: -444.419 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.001 local terms energy: -165.661266 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -49.693 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -595.958999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.958999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.212704 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.001 local terms energy: -162.967341 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.016 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -602.192037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.192037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291343 (E_RNA) where: Base-Base interactions energy: -439.434 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.051 local terms energy: -162.806993 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -584.327139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.668747 (E_RNA) where: Base-Base interactions energy: -427.601 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.003 local terms energy: -157.065292 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -588.284612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.284612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.569587 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.003 local terms energy: -161.217435 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -48.236 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -570.678080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.678080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.882546 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.003 local terms energy: -143.977023 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -49.580 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: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -555.551432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.551432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.851083 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.001 local terms energy: -142.410922 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -557.990925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.990925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.606475 (E_RNA) where: Base-Base interactions energy: -415.065 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.006 local terms energy: -144.641907 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -560.333046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.333046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.808842 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.030 local terms energy: -148.726172 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -438.402667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.402667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.429824 (E_RNA) where: Base-Base interactions energy: -320.465 where: short stacking energy: -121.749 Base-Backbone interact. energy: 0.224 local terms energy: -125.189209 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -604.470442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.470442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.560179 (E_RNA) where: Base-Base interactions energy: -443.946 where: short stacking energy: -174.210 Base-Backbone interact. energy: -0.017 local terms energy: -160.597611 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -52.083 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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -604.601335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.601335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.939340 (E_RNA) where: Base-Base interactions energy: -443.153 where: short stacking energy: -176.813 Base-Backbone interact. energy: -0.004 local terms energy: -161.782595 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -587.892693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.892693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387724 (E_RNA) where: Base-Base interactions energy: -423.524 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.007 local terms energy: -164.857152 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -597.325637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.325637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.721997 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.000 local terms energy: -163.462979 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -585.593041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.593041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.971440 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.003 local terms energy: -151.670317 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -585.241366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.241366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484585 (E_RNA) where: Base-Base interactions energy: -422.692 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.001 local terms energy: -162.791140 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -51.313 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: 317 Temperature: 1.200000 Total energy: -585.218575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.218575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846422 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.001 local terms energy: -149.878378 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -573.132910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320380 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.002 local terms energy: -150.102004 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -564.294139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.407493 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.002 local terms energy: -152.296301 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -463.746330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.746330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.236391 (E_RNA) where: Base-Base interactions energy: -340.037 where: short stacking energy: -132.953 Base-Backbone interact. energy: 1.336 local terms energy: -134.535625 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 9.490 (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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -608.538035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.538035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.795874 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.004 local terms energy: -171.499962 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.266 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: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -599.328837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.328837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.524346 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.002 local terms energy: -159.722700 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -597.677094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.677094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.931070 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.001 local terms energy: -162.630778 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -584.571439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.571439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.711351 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.000 local terms energy: -163.910910 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -51.606 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: 318 Temperature: 1.100000 Total energy: -593.891117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.269667 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.002 local terms energy: -165.474588 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.786 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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -575.754224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.032049 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.043 local terms energy: -154.776872 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -48.651 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -571.359624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.359624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.682605 (E_RNA) where: Base-Base interactions energy: -420.770 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.004 local terms energy: -150.909080 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -566.834841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.834841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.427187 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.005 local terms energy: -151.353597 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -450.910587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.910587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.042737 (E_RNA) where: Base-Base interactions energy: -334.838 where: short stacking energy: -128.217 Base-Backbone interact. energy: 4.529 local terms energy: -129.734055 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 9.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -552.214250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.214250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547450 (E_RNA) where: Base-Base interactions energy: -412.629 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.002 local terms energy: -139.916250 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -610.341697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.341697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.771888 (E_RNA) where: Base-Base interactions energy: -442.823 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.000 local terms energy: -167.948662 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -51.101 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -602.124764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.124764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.250878 (E_RNA) where: Base-Base interactions energy: -439.308 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.001 local terms energy: -162.941997 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.914 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -595.279827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.279827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.772296 (E_RNA) where: Base-Base interactions energy: -439.909 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.000 local terms energy: -155.862770 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -48.253 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -590.763141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.763141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.087126 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.122 local terms energy: -155.942767 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -581.858158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.858158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090370 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.002 local terms energy: -151.334923 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -577.779980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.779980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.641725 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.006 local terms energy: -148.808248 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -556.758834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.758834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.072411 (E_RNA) where: Base-Base interactions energy: -413.019 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.014 local terms energy: -144.039314 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.645 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: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -564.037107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.037107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.376941 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.005 local terms energy: -138.657262 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -49.214 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: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -471.530151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.530151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.483527 (E_RNA) where: Base-Base interactions energy: -346.485 where: short stacking energy: -128.877 Base-Backbone interact. energy: 0.310 local terms energy: -129.308017 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -530.431948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.431948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.057268 (E_RNA) where: Base-Base interactions energy: -405.173 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.579 local terms energy: -125.305357 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -45.410 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -610.499614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.499614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.066608 (E_RNA) where: Base-Base interactions energy: -444.976 where: short stacking energy: -179.718 Base-Backbone interact. energy: -0.001 local terms energy: -166.089024 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -603.004230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.004230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221140 (E_RNA) where: Base-Base interactions energy: -437.715 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.002 local terms energy: -165.504558 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -50.158 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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -590.226805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.226805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.692526 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.001 local terms energy: -162.728330 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -588.785466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.785466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.059887 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.000 local terms energy: -159.446171 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -576.783635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.783635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.966461 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.001 local terms energy: -156.348154 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -576.303968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.303968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384548 (E_RNA) where: Base-Base interactions energy: -430.774 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.003 local terms energy: -145.606733 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -563.186155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.186155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.551308 (E_RNA) where: Base-Base interactions energy: -416.602 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.044 local terms energy: -147.113185 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -564.884260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.884260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.437927 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -168.356 Base-Backbone interact. energy: -0.001 local terms energy: -140.709471 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -46.168 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: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -530.518236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.518236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.149881 (E_RNA) where: Base-Base interactions energy: -405.281 where: short stacking energy: -155.891 Base-Backbone interact. energy: 0.263 local terms energy: -126.131901 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -45.179 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: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -420.743694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.743694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.988946 (E_RNA) where: Base-Base interactions energy: -309.037 where: short stacking energy: -114.273 Base-Backbone interact. energy: -0.869 local terms energy: -117.082213 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -608.424504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.424504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.720698 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.001 local terms energy: -166.995940 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -603.003177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.246592 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.002 local terms energy: -164.366487 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.786 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -593.044588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.044588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416061 (E_RNA) where: Base-Base interactions energy: -434.870 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.005 local terms energy: -158.541580 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -584.376604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.376604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.500764 (E_RNA) where: Base-Base interactions energy: -428.382 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.007 local terms energy: -156.112465 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -587.402500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.402500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.049613 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.004 local terms energy: -155.683077 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.893 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: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -583.713979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.713979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.849485 (E_RNA) where: Base-Base interactions energy: -428.577 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.002 local terms energy: -155.270486 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -567.482695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.482695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.114893 (E_RNA) where: Base-Base interactions energy: -417.442 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.005 local terms energy: -150.668439 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -47.797 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: 321 Temperature: 1.250000 Total energy: -570.934394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.934394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.226079 (E_RNA) where: Base-Base interactions energy: -423.772 where: short stacking energy: -167.703 Base-Backbone interact. energy: 1.882 local terms energy: -149.336792 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -539.512102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.512102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.979470 (E_RNA) where: Base-Base interactions energy: -398.692 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.001 local terms energy: -142.462640 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -444.748638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.748638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.694095 (E_RNA) where: Base-Base interactions energy: -344.004 where: short stacking energy: -130.766 Base-Backbone interact. energy: -0.917 local terms energy: -111.772422 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 11.945 (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: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -607.734545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.734545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976713 (E_RNA) where: Base-Base interactions energy: -443.714 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.002 local terms energy: -164.260792 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -606.968884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.968884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.117694 (E_RNA) where: Base-Base interactions energy: -441.187 where: short stacking energy: -169.824 Base-Backbone interact. energy: 0.226 local terms energy: -166.643240 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -588.304923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.714914 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.042 local terms energy: -153.031157 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.665 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -584.078354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.078354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.625834 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.942 local terms energy: -157.847840 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -585.861296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.861296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.004334 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.002 local terms energy: -156.580658 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -583.712571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.712571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.921676 (E_RNA) where: Base-Base interactions energy: -424.940 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.001 local terms energy: -158.980165 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -565.571044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.571044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.004216 (E_RNA) where: Base-Base interactions energy: -410.234 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.341 local terms energy: -155.429288 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -47.843 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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -557.921395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.921395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.352264 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.241 local terms energy: -145.946777 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -549.398499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.398499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.870170 (E_RNA) where: Base-Base interactions energy: -407.784 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.005 local terms energy: -142.081732 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -49.201 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: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -437.876344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.876344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.453161 (E_RNA) where: Base-Base interactions energy: -316.971 where: short stacking energy: -126.683 Base-Backbone interact. energy: -0.943 local terms energy: -126.539065 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 6.577 (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: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -607.346786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.346786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.533788 (E_RNA) where: Base-Base interactions energy: -444.456 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.000 local terms energy: -163.076929 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.774973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.774973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.233540 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.004 local terms energy: -164.142453 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -598.333938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.333938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.481836 (E_RNA) where: Base-Base interactions energy: -439.219 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.003 local terms energy: -159.260459 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.967 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -585.620141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.620141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.689262 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.041 local terms energy: -155.632295 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -574.041120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.041120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.640702 (E_RNA) where: Base-Base interactions energy: -422.837 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.003 local terms energy: -151.801020 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -587.443134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.443134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.821110 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.000 local terms energy: -164.356900 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -573.446829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.446829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.059048 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -165.001 Base-Backbone interact. energy: 0.760 local terms energy: -139.515366 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -49.558 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: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -579.776366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.776366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.218391 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.001 local terms energy: -150.642062 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.543 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -567.609562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.609562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999662 (E_RNA) where: Base-Base interactions energy: -420.611 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.027 local terms energy: -147.361946 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -422.311334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.311334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.742692 (E_RNA) where: Base-Base interactions energy: -321.268 where: short stacking energy: -118.665 Base-Backbone interact. energy: 3.953 local terms energy: -115.427644 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 10.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -604.631440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.631440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.706786 (E_RNA) where: Base-Base interactions energy: -444.459 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.247 local terms energy: -160.000887 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -607.697071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.697071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.246666 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -176.140 Base-Backbone interact. energy: -0.001 local terms energy: -165.883488 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -594.716969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.860454 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.001 local terms energy: -165.575803 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -589.026745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.026745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.267038 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.000 local terms energy: -151.477986 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -51.371 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -581.664666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.664666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.856094 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.587 local terms energy: -160.773165 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -51.974 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: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -577.993980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.993980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.367141 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.001 local terms energy: -149.068344 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -50.971 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: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -572.729232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.729232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811930 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.004 local terms energy: -140.331485 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -553.212276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.212276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.398568 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.027 local terms energy: -135.363524 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -551.008389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.008389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.094191 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.015 local terms energy: -144.887147 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -50.106 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: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -407.794130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.794130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.603597 (E_RNA) where: Base-Base interactions energy: -301.890 where: short stacking energy: -112.925 Base-Backbone interact. energy: -0.320 local terms energy: -116.393882 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -605.482221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.482221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.993311 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.002 local terms energy: -171.667875 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -599.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.957819 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -175.977 Base-Backbone interact. energy: -0.026 local terms energy: -159.625236 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -600.433442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.433442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.668315 (E_RNA) where: Base-Base interactions energy: -443.273 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.001 local terms energy: -157.394610 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -51.836 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: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -597.033543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.096129 (E_RNA) where: Base-Base interactions energy: -431.350 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.128 local terms energy: -165.618325 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -580.314120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.314120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.789291 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.000 local terms energy: -159.970616 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -578.694812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.694812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.894225 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.239 local terms energy: -150.165767 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -575.142394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.486818 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.289 local terms energy: -149.645515 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.506 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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -565.821415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.821415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579200 (E_RNA) where: Base-Base interactions energy: -414.950 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.002 local terms energy: -151.626532 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -551.255715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.255715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.619773 (E_RNA) where: Base-Base interactions energy: -398.932 where: short stacking energy: -148.849 Base-Backbone interact. energy: -0.058 local terms energy: -152.629587 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -401.544651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.544651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.696782 (E_RNA) where: Base-Base interactions energy: -292.296 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.120 local terms energy: -125.280574 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 16.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -609.054074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.054074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.268036 (E_RNA) where: Base-Base interactions energy: -442.298 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.303 local terms energy: -166.666810 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.135 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -610.165797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.165797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.302270 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.001 local terms energy: -167.710499 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -595.867534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.867534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044469 (E_RNA) where: Base-Base interactions energy: -436.149 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.001 local terms energy: -159.894327 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.305 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -589.727845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.914310 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.167 local terms energy: -163.205289 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -585.926663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.926663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151154 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.042 local terms energy: -148.741953 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -574.052749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.052749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.442713 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.005 local terms energy: -146.441703 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -563.632072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.632072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512756 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.159 local terms energy: -151.480304 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -52.689 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: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -559.699889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.699889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.874522 (E_RNA) where: Base-Base interactions energy: -417.213 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.194 local terms energy: -142.467834 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -561.095438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.095438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.182921 (E_RNA) where: Base-Base interactions energy: -404.138 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.009 local terms energy: -159.623010 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -422.597536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.597536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.875187 (E_RNA) where: Base-Base interactions energy: -326.230 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.324 local terms energy: -103.321623 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -604.751663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.751663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.046752 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.003 local terms energy: -167.170524 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.513 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: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -609.379672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.379672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.802049 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.001 local terms energy: -172.634937 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -596.929638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983224 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.002 local terms energy: -158.083968 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -590.431099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.431099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.818322 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.041 local terms energy: -158.193724 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -587.813212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.813212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146641 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.001 local terms energy: -150.444886 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -576.984569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.984569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146743 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.018 local terms energy: -150.108223 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -48.927 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: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -565.195274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.195274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.466591 (E_RNA) where: Base-Base interactions energy: -414.438 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.005 local terms energy: -151.023892 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -47.094 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: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -558.048107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354989 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.007 local terms energy: -131.053565 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -549.711857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.711857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.839312 (E_RNA) where: Base-Base interactions energy: -414.514 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.001 local terms energy: -135.324768 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -46.073 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: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -411.442241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.442241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.101948 (E_RNA) where: Base-Base interactions energy: -307.770 where: short stacking energy: -121.820 Base-Backbone interact. energy: -0.816 local terms energy: -118.516359 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 15.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -600.880251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.880251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.019805 (E_RNA) where: Base-Base interactions energy: -444.938 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.003 local terms energy: -156.165832 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -609.504625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.504625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.704282 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.003 local terms energy: -174.569814 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -50.828 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -592.438691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.438691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859899 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -174.172 Base-Backbone interact. energy: 1.124 local terms energy: -153.838989 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -586.904733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.904733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.287255 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.122 local terms energy: -148.312925 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -48.452 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: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -589.360450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.360450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.455020 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.004 local terms energy: -159.119067 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.653 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: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -581.695844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166109 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.292 local terms energy: -156.992225 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -561.653123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.653123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.017136 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.217 local terms energy: -143.949756 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -566.517417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.517417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.702434 (E_RNA) where: Base-Base interactions energy: -418.675 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.003 local terms energy: -148.024166 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -548.071539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.071539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.867584 (E_RNA) where: Base-Base interactions energy: -396.504 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.006 local terms energy: -152.357840 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -47.625 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: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -409.233886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.233886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.769156 (E_RNA) where: Base-Base interactions energy: -313.373 where: short stacking energy: -122.848 Base-Backbone interact. energy: -0.573 local terms energy: -104.822529 where: bonds (distance) C4'-P energy: -9.008 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -606.061131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.061131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378738 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.006 local terms energy: -167.197771 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -52.967 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: 329 Temperature: 0.950000 Total energy: -599.090631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.090631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.455984 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.001 local terms energy: -156.229483 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -598.734302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.018930 (E_RNA) where: Base-Base interactions energy: -436.702 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.002 local terms energy: -162.315670 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -579.797785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.797785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001309 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.000 local terms energy: -155.115916 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -46.432 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: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -590.261859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.261859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619939 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.007 local terms energy: -158.387947 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -585.941718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.941718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.520318 (E_RNA) where: Base-Base interactions energy: -426.955 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.217 local terms energy: -159.348055 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.093 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: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -573.369585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.369585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.777178 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.003 local terms energy: -143.872329 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.339 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: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -557.317394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.317394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.981695 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.002 local terms energy: -145.232347 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.150 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: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -561.455340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.455340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129978 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.012 local terms energy: -144.738049 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -47.332 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: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -396.699690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.699690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.867786 (E_RNA) where: Base-Base interactions energy: -308.879 where: short stacking energy: -112.779 Base-Backbone interact. energy: 5.744 local terms energy: -106.732838 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 13.168 (S_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: 330 Temperature: 0.900000 Total energy: -605.829128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.333515 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.003 local terms energy: -172.110945 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -597.555750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.555750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.761726 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.001 local terms energy: -158.247093 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -593.311389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.311389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.533998 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.041 local terms energy: -159.805437 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.070 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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -598.719244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.719244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.769673 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -174.218 Base-Backbone interact. energy: 0.624 local terms energy: -160.272155 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.929 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: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -583.594077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.006119 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.002 local terms energy: -158.768773 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -50.440 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: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -577.506815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.506815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.614923 (E_RNA) where: Base-Base interactions energy: -433.615 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.002 local terms energy: -143.997755 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -48.340 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: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -556.774810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.774810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.055476 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.449 local terms energy: -147.647624 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.906 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: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -554.427315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.427315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.853559 (E_RNA) where: Base-Base interactions energy: -414.483 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.002 local terms energy: -140.367788 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -540.610314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.610314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.079893 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.027 local terms energy: -136.746434 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -48.407 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: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -396.223366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.223366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.471029 (E_RNA) where: Base-Base interactions energy: -284.923 where: short stacking energy: -105.119 Base-Backbone interact. energy: -1.534 local terms energy: -121.013490 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 11.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -611.004217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.004217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.117908 (E_RNA) where: Base-Base interactions energy: -449.999 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.001 local terms energy: -161.117846 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.087 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -601.986114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.159087 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.000 local terms energy: -161.598170 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -50.308 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: 331 Temperature: 1.000000 Total energy: -598.565245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.565245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.634730 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.001 local terms energy: -166.057124 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.440 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: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -589.385866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.385866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.954383 (E_RNA) where: Base-Base interactions energy: -436.423 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.001 local terms energy: -153.530170 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -591.383255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.383255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490473 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.005 local terms energy: -152.610969 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -568.600561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.600561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.734815 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.005 local terms energy: -151.972954 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -568.555657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.555657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123967 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.147 local terms energy: -146.465949 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -51.629 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: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -564.996670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.996670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.477966 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.031 local terms energy: -147.180994 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -560.848484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.848484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357815 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.042 local terms energy: -141.979210 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.382 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: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -402.635582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.635582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.338257 (E_RNA) where: Base-Base interactions energy: -306.403 where: short stacking energy: -114.374 Base-Backbone interact. energy: -0.799 local terms energy: -101.136102 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -602.308907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.308907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.601136 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.001 local terms energy: -162.092333 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -51.070 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -602.748924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.748924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.371970 (E_RNA) where: Base-Base interactions energy: -443.471 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.002 local terms energy: -159.899168 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -594.896066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.896066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010587 (E_RNA) where: Base-Base interactions energy: -438.152 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.003 local terms energy: -156.854998 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -592.585472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081652 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.002 local terms energy: -161.785899 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.496 (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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -584.762152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.762152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194190 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -162.457 Base-Backbone interact. energy: 0.231 local terms energy: -163.662739 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.890 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: 332 Temperature: 1.150000 Total energy: -572.314318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.001429 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.002 local terms energy: -152.015283 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -570.399765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.875630 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.293 local terms energy: -147.624669 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -548.514712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.514712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703963 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -151.592 Base-Backbone interact. energy: -0.280 local terms energy: -143.454769 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -557.622885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.622885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.849335 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.002 local terms energy: -142.060936 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -441.914387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.914387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.994083 (E_RNA) where: Base-Base interactions energy: -323.625 where: short stacking energy: -131.000 Base-Backbone interact. energy: -0.322 local terms energy: -131.047088 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 13.080 (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: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -611.761922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.761922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.993520 (E_RNA) where: Base-Base interactions energy: -447.321 where: short stacking energy: -177.466 Base-Backbone interact. energy: -0.001 local terms energy: -164.671763 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -52.825 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -594.417502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.417502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659658 (E_RNA) where: Base-Base interactions energy: -442.795 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.042 local terms energy: -152.343503 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -598.755911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.755911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.901752 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.002 local terms energy: -158.994986 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -50.660 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: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -589.499976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.499976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700836 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.282 local terms energy: -152.650367 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -50.818 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: 333 Temperature: 1.100000 Total energy: -585.147090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.147090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.276766 (E_RNA) where: Base-Base interactions energy: -438.287 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.002 local terms energy: -146.988228 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -48.644 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: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -568.032942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.032942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.208200 (E_RNA) where: Base-Base interactions energy: -422.344 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.010 local terms energy: -145.903546 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -576.201577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.456785 (E_RNA) where: Base-Base interactions energy: -438.561 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.004 local terms energy: -138.159582 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -557.923099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.923099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.586463 (E_RNA) where: Base-Base interactions energy: -410.544 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.001 local terms energy: -148.042278 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -564.007092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.007092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.360388 (E_RNA) where: Base-Base interactions energy: -411.346 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.156 local terms energy: -152.858645 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -457.691412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.691412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.580647 (E_RNA) where: Base-Base interactions energy: -339.473 where: short stacking energy: -125.131 Base-Backbone interact. energy: -0.670 local terms energy: -124.437959 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -614.665801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.665801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.940994 (E_RNA) where: Base-Base interactions energy: -443.443 where: short stacking energy: -174.508 Base-Backbone interact. energy: -0.003 local terms energy: -171.495303 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -51.416 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: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -609.974327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.974327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.090341 (E_RNA) where: Base-Base interactions energy: -447.400 where: short stacking energy: -172.106 Base-Backbone interact. energy: 0.435 local terms energy: -163.150039 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -598.083522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.083522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.303487 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.000 local terms energy: -161.926985 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.305 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -600.853415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.853415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939962 (E_RNA) where: Base-Base interactions energy: -444.353 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.003 local terms energy: -156.583602 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -575.239216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.192686 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.160 local terms energy: -145.605517 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -580.820364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.820364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.932717 (E_RNA) where: Base-Base interactions energy: -416.337 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.281 local terms energy: -164.314599 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.784 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: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -575.736831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.736831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.211864 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.000 local terms energy: -153.153952 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -51.852 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: 334 Temperature: 1.250000 Total energy: -568.361419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.361419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.932250 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.001 local terms energy: -148.227690 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -46.898 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: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -548.454265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.454265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.590699 (E_RNA) where: Base-Base interactions energy: -414.233 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.001 local terms energy: -134.356400 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -46.268 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: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -470.039794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.039794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.764142 (E_RNA) where: Base-Base interactions energy: -351.128 where: short stacking energy: -132.492 Base-Backbone interact. energy: 0.967 local terms energy: -124.603388 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -615.590157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.590157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.714517 (E_RNA) where: Base-Base interactions energy: -449.256 where: short stacking energy: -175.101 Base-Backbone interact. energy: -0.002 local terms energy: -166.456445 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -51.311 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: 335 Temperature: 0.950000 Total energy: -598.225732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.225732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308544 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.005 local terms energy: -165.848895 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -51.780 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: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -593.432496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.432496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.587002 (E_RNA) where: Base-Base interactions energy: -441.129 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.001 local terms energy: -152.456702 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -590.379311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.586874 (E_RNA) where: Base-Base interactions energy: -431.089 where: short stacking energy: -165.278 Base-Backbone interact. energy: 0.536 local terms energy: -160.034100 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -50.439 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: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -581.367218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.367218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.545724 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.000 local terms energy: -147.799769 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -47.470 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -573.462039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.462039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.799860 (E_RNA) where: Base-Base interactions energy: -429.020 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.012 local terms energy: -144.768196 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -590.478103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.478103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.948933 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.042 local terms energy: -160.143356 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -548.939821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.939821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.459240 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.001 local terms energy: -135.297581 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -572.841425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.841425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.804622 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.003 local terms energy: -152.499568 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -463.383375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.383375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.026575 (E_RNA) where: Base-Base interactions energy: -354.336 where: short stacking energy: -126.145 Base-Backbone interact. energy: -0.731 local terms energy: -110.959669 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 2.643 (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: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -604.015137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.015137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.262566 (E_RNA) where: Base-Base interactions energy: -443.399 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.003 local terms energy: -160.860971 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -609.285446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.285446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496640 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.000 local terms energy: -173.056845 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -51.890 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: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -589.586922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.674225 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.001 local terms energy: -155.426205 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -49.184 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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -583.245076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.245076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.526424 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.041 local terms energy: -149.221883 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -49.893 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: 336 Temperature: 1.100000 Total energy: -585.741802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.741802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.868778 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.001 local terms energy: -151.264329 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -576.941942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.941942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008754 (E_RNA) where: Base-Base interactions energy: -420.109 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.639 local terms energy: -156.260425 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.998 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -561.432336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.829158 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.001 local terms energy: -131.313899 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -570.041632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.041632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.412916 (E_RNA) where: Base-Base interactions energy: -416.541 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.214 local terms energy: -153.657854 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -552.390634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.390634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.244323 (E_RNA) where: Base-Base interactions energy: -409.226 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.004 local terms energy: -144.014695 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -437.009831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.009831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.343647 (E_RNA) where: Base-Base interactions energy: -326.818 where: short stacking energy: -123.021 Base-Backbone interact. energy: 0.180 local terms energy: -124.705748 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 14.334 (S_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: 337 Temperature: 0.900000 Total energy: -601.810024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.810024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.240874 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -170.175 Base-Backbone interact. energy: 0.356 local terms energy: -163.675837 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -51.327 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: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -586.582028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.582028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.912224 (E_RNA) where: Base-Base interactions energy: -426.750 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.004 local terms energy: -160.158779 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.696 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: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -614.473028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.473028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.615392 (E_RNA) where: Base-Base interactions energy: -445.102 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.123 local terms energy: -169.391071 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -597.323501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.638353 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -174.515 Base-Backbone interact. energy: -0.000 local terms energy: -159.317623 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -581.336592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.336592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.489529 (E_RNA) where: Base-Base interactions energy: -426.743 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.003 local terms energy: -154.743631 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -575.020400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.020400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.258874 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.004 local terms energy: -154.868492 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.935 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: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -572.096774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.096774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.286168 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.011 local terms energy: -154.319895 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -562.593756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.593756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.761564 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.011 local terms energy: -149.751751 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -558.047576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.047576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.449833 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.008 local terms energy: -149.143290 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -444.286047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.286047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.452916 (E_RNA) where: Base-Base interactions energy: -335.367 where: short stacking energy: -126.611 Base-Backbone interact. energy: -1.024 local terms energy: -115.061689 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -603.765257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.765257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.981824 (E_RNA) where: Base-Base interactions energy: -447.016 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.004 local terms energy: -156.962171 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.779236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.779236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.002019 (E_RNA) where: Base-Base interactions energy: -437.219 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.002 local terms energy: -166.781272 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -595.395177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.395177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544255 (E_RNA) where: Base-Base interactions energy: -438.380 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.041 local terms energy: -157.123007 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.673 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: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -594.708171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.708171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.874641 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.243 local terms energy: -159.304701 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.258 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: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -576.221033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.221033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.379906 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.042 local terms energy: -155.232006 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.326 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: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -570.817541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.125032 (E_RNA) where: Base-Base interactions energy: -420.297 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.001 local terms energy: -150.827895 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -575.452900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.452900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.648115 (E_RNA) where: Base-Base interactions energy: -418.451 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.002 local terms energy: -157.195191 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -554.024299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.024299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.234895 (E_RNA) where: Base-Base interactions energy: -414.198 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.001 local terms energy: -140.035434 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -565.893194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.893194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.100027 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.003 local terms energy: -148.457925 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -48.376 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: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -431.561789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.561789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.080277 (E_RNA) where: Base-Base interactions energy: -334.206 where: short stacking energy: -127.501 Base-Backbone interact. energy: 0.984 local terms energy: -105.858320 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -599.900664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.395347 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.001 local terms energy: -161.573231 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -47.368 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: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -604.309342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.309342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.457241 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.001 local terms energy: -160.698296 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -592.500489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.500489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.567597 (E_RNA) where: Base-Base interactions energy: -437.394 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.004 local terms energy: -155.169824 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -48.698 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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -599.445423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.702351 (E_RNA) where: Base-Base interactions energy: -444.182 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.001 local terms energy: -155.519120 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -589.714930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.852005 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.001 local terms energy: -158.700696 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.263 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: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -580.955491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.955491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.189072 (E_RNA) where: Base-Base interactions energy: -426.176 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.001 local terms energy: -155.011836 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.548 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -572.639118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.639118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.971972 (E_RNA) where: Base-Base interactions energy: -421.713 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.477 local terms energy: -150.782505 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -48.009 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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -569.686851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.117010 (E_RNA) where: Base-Base interactions energy: -420.484 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.005 local terms energy: -149.627524 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -45.488 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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -556.835114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.835114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.186306 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.016 local terms energy: -155.178584 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -398.132029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.132029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.234937 (E_RNA) where: Base-Base interactions energy: -312.456 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.673 local terms energy: -100.105489 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: 15.103 (S_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: 340 Temperature: 0.900000 Total energy: -608.597686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.597686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.926697 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.001 local terms energy: -166.812298 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -606.361648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.361648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.586086 (E_RNA) where: Base-Base interactions energy: -448.662 where: short stacking energy: -173.165 Base-Backbone interact. energy: -0.002 local terms energy: -157.921740 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -48.586 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: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -596.569416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.569416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.649890 (E_RNA) where: Base-Base interactions energy: -436.157 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.003 local terms energy: -160.490149 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.252 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: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -596.226662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.226662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.501076 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.001 local terms energy: -161.166356 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -582.444842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.774556 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.002 local terms energy: -155.469662 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -50.638 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: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -575.332655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.332655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.849871 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.003 local terms energy: -148.384732 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -564.609852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.330646 (E_RNA) where: Base-Base interactions energy: -410.441 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.004 local terms energy: -154.885740 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -560.044914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.044914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.370015 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.002 local terms energy: -130.113375 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -543.602124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.602124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.084712 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.125 local terms energy: -121.951993 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -47.506 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: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -407.230981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.230981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.942151 (E_RNA) where: Base-Base interactions energy: -299.910 where: short stacking energy: -117.503 Base-Backbone interact. energy: -1.486 local terms energy: -116.547043 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 10.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -610.325177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.325177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.378390 (E_RNA) where: Base-Base interactions energy: -450.335 where: short stacking energy: -175.042 Base-Backbone interact. energy: 0.582 local terms energy: -160.625393 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.028 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: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -607.112640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.112640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.243109 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.001 local terms energy: -169.935148 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -52.624 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -603.791127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.791127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.985177 (E_RNA) where: Base-Base interactions energy: -439.657 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.003 local terms energy: -164.325631 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -50.814 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: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -591.454397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.454397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.918971 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.045 local terms energy: -163.458894 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -51.005 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: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -585.348605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536512 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.004 local terms energy: -163.670833 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -49.054 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: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -573.909910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.909910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.332461 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.000 local terms energy: -153.824060 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.760 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: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -563.311335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.311335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.077309 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.001 local terms energy: -147.879051 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -555.062256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.062256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.519163 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.049 local terms energy: -139.018399 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -556.105043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.105043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.462168 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.156 local terms energy: -142.259519 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -424.504064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.504064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.957380 (E_RNA) where: Base-Base interactions energy: -308.084 where: short stacking energy: -115.590 Base-Backbone interact. energy: -1.359 local terms energy: -129.514194 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 14.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -610.505421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.505421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.768251 (E_RNA) where: Base-Base interactions energy: -444.174 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.002 local terms energy: -166.592263 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.805 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -600.763996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.980947 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.005 local terms energy: -154.855084 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.681 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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -600.179072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.179072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.276760 (E_RNA) where: Base-Base interactions energy: -448.690 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.001 local terms energy: -151.586378 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.168 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -577.403479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.403479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.436613 (E_RNA) where: Base-Base interactions energy: -444.099 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.003 local terms energy: -133.335131 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -49.348 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: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -580.367538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.367538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.533076 (E_RNA) where: Base-Base interactions energy: -434.634 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.001 local terms energy: -145.897854 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -47.726 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: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -568.029685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.029685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433934 (E_RNA) where: Base-Base interactions energy: -421.442 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.419 local terms energy: -146.573744 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.779 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: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -573.537682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.537682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.543275 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.002 local terms energy: -148.861786 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.040 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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -563.727438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.727438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.500190 (E_RNA) where: Base-Base interactions energy: -417.998 where: short stacking energy: -161.903 Base-Backbone interact. energy: 0.002 local terms energy: -146.638966 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -551.316968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.316968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.951699 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.004 local terms energy: -146.296328 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -381.107495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.107495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.539448 (E_RNA) where: Base-Base interactions energy: -281.764 where: short stacking energy: -118.865 Base-Backbone interact. energy: -2.788 local terms energy: -116.987422 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 20.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -607.406792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.406792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.553873 (E_RNA) where: Base-Base interactions energy: -445.280 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.075 local terms energy: -162.199491 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -599.761784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.761784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.009562 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.001 local terms energy: -168.090853 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -50.481 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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -585.862500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.862500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.931718 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.252 local terms energy: -153.513289 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.626 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: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -584.766643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.766643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156214 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.003 local terms energy: -149.999669 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -565.534777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.534777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990178 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.036 local terms energy: -152.321502 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.455 (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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -579.608415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.608415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.363336 (E_RNA) where: Base-Base interactions energy: -419.485 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.003 local terms energy: -160.876240 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -565.483149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.483149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.907712 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.156 local terms energy: -136.324575 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -47.493 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: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -561.973718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.973718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.546210 (E_RNA) where: Base-Base interactions energy: -418.583 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.000 local terms energy: -143.962699 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -558.024347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.024347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.385146 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.213 local terms energy: -141.780570 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -439.920143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.920143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.290677 (E_RNA) where: Base-Base interactions energy: -339.280 where: short stacking energy: -120.517 Base-Backbone interact. energy: -0.161 local terms energy: -106.848975 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 6.371 (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: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.507473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.507473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.916831 (E_RNA) where: Base-Base interactions energy: -444.172 where: short stacking energy: -176.740 Base-Backbone interact. energy: -0.001 local terms energy: -166.743763 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -51.704 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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -604.070839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.070839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.338453 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.243 local terms energy: -167.253411 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -50.236 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: 344 Temperature: 1.000000 Total energy: -597.888241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.888241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.309627 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.001 local terms energy: -161.542895 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -592.745797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.745797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.844416 (E_RNA) where: Base-Base interactions energy: -435.666 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.001 local terms energy: -157.177458 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -589.098611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.387946 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.006 local terms energy: -161.381799 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -574.150878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.413054 (E_RNA) where: Base-Base interactions energy: -434.022 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.012 local terms energy: -140.969861 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -584.135864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.135864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.431459 (E_RNA) where: Base-Base interactions energy: -425.959 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.122 local terms energy: -158.350077 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -48.280 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: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -560.804213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.804213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.118311 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.006 local terms energy: -142.259228 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -547.918851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.918851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.318533 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.413 local terms energy: -138.122528 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -47.290 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: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -422.171038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.171038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.373597 (E_RNA) where: Base-Base interactions energy: -313.753 where: short stacking energy: -122.546 Base-Backbone interact. energy: -0.416 local terms energy: -123.204852 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 15.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -601.839403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.839403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063990 (E_RNA) where: Base-Base interactions energy: -436.431 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.290 local terms energy: -165.343058 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -607.321828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.321828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.588770 (E_RNA) where: Base-Base interactions energy: -442.027 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.001 local terms energy: -165.561414 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -603.265167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.265167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.849612 (E_RNA) where: Base-Base interactions energy: -441.354 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.005 local terms energy: -162.489917 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -587.240187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.240187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.786370 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.001 local terms energy: -156.625275 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -580.540504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.540504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.720746 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.215 local terms energy: -146.717015 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.576 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: 345 Temperature: 1.150000 Total energy: -571.736873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.736873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031917 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.002 local terms energy: -142.481940 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -47.491 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: 345 Temperature: 1.200000 Total energy: -561.314262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.314262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.560501 (E_RNA) where: Base-Base interactions energy: -420.715 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.009 local terms energy: -141.308518 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -557.848780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.848780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.344415 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.587 local terms energy: -149.988920 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.442 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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -549.010522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.010522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.367814 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.010 local terms energy: -142.080475 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -444.715355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.715355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.379730 (E_RNA) where: Base-Base interactions energy: -334.821 where: short stacking energy: -132.575 Base-Backbone interact. energy: -0.870 local terms energy: -115.689385 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -608.580009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.580009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.081607 (E_RNA) where: Base-Base interactions energy: -443.060 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.174 local terms energy: -165.847984 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -603.631181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.631181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.730554 (E_RNA) where: Base-Base interactions energy: -438.248 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.002 local terms energy: -165.481298 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.989 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: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -606.077050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.077050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.478216 (E_RNA) where: Base-Base interactions energy: -440.699 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.239 local terms energy: -165.541052 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -50.415 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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -600.292676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.292676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483184 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.001 local terms energy: -157.960381 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -582.287217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.287217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.847981 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.001 local terms energy: -162.068998 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -50.531 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: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -576.891008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.891008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.305815 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.010 local terms energy: -154.568791 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.933 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: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -574.521368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.937198 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.123 local terms energy: -153.637940 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -573.645471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.645471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.221530 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -163.031 Base-Backbone interact. energy: 0.239 local terms energy: -151.862693 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.214 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: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -420.715407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.715407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.011163 (E_RNA) where: Base-Base interactions energy: -308.338 where: short stacking energy: -118.022 Base-Backbone interact. energy: -1.412 local terms energy: -122.261400 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 11.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -539.127204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.127204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.876938 (E_RNA) where: Base-Base interactions energy: -393.431 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.009 local terms energy: -146.436326 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -48.945 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: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -609.958671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.958671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.059047 (E_RNA) where: Base-Base interactions energy: -444.667 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.043 local terms energy: -165.349485 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -51.343 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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -606.818728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.818728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077094 (E_RNA) where: Base-Base interactions energy: -445.026 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.001 local terms energy: -162.049902 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -599.940004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.940004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.162257 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -170.456 Base-Backbone interact. energy: -0.001 local terms energy: -158.374694 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -52.452 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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -588.810273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027291 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.001 local terms energy: -160.056636 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.950 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: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -578.390487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.390487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.551272 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.004 local terms energy: -154.412736 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -48.482 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: 347 Temperature: 1.150000 Total energy: -569.475873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.475873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581837 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.003 local terms energy: -154.356897 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -50.334 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -570.440018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.440018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.621674 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.006 local terms energy: -145.514390 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -574.633185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.633185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132544 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.003 local terms energy: -143.616763 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.609 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: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -423.991581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.991581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.936133 (E_RNA) where: Base-Base interactions energy: -310.839 where: short stacking energy: -119.833 Base-Backbone interact. energy: -0.410 local terms energy: -124.686994 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 11.945 (S_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: 347 Temperature: 1.350000 Total energy: -550.685346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.685346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.379244 (E_RNA) where: Base-Base interactions energy: -416.085 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.002 local terms energy: -135.292183 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -47.204 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: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -606.383195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.632539 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.002 local terms energy: -164.871597 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -605.413376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.571456 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.001 local terms energy: -167.333496 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.373 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: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -603.587220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.587220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.892201 (E_RNA) where: Base-Base interactions energy: -443.355 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.002 local terms energy: -160.534349 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -590.728749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.005891 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.003 local terms energy: -159.242731 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -579.887259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.887259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201192 (E_RNA) where: Base-Base interactions energy: -430.200 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.002 local terms energy: -149.999428 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -581.231387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.231387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.457886 (E_RNA) where: Base-Base interactions energy: -420.653 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.697 local terms energy: -160.107783 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -574.776715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.776715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.131694 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.806 local terms energy: -147.602132 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -52.776 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -568.887253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.278701 (E_RNA) where: Base-Base interactions energy: -429.130 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.002 local terms energy: -143.120479 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.973 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -557.116398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.116398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.215204 (E_RNA) where: Base-Base interactions energy: -408.706 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.002 local terms energy: -149.506611 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -423.537771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.537771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.685936 (E_RNA) where: Base-Base interactions energy: -326.682 where: short stacking energy: -127.969 Base-Backbone interact. energy: -0.321 local terms energy: -111.683012 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 15.148 (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: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -614.075905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.075905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.296340 (E_RNA) where: Base-Base interactions energy: -448.397 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.005 local terms energy: -165.893996 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -52.694 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -603.977188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.977188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.219929 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.002 local terms energy: -167.422470 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -605.234418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.234418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.810652 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -176.008 Base-Backbone interact. energy: -0.000 local terms energy: -162.366739 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -51.094 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: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -583.870373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.870373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.167016 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.003 local terms energy: -155.160559 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -51.541 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: 349 Temperature: 1.100000 Total energy: -593.074320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.074320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.162658 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.000 local terms energy: -162.353659 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.438 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -580.748935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345928 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.043 local terms energy: -154.749937 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -568.667245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.667245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.144282 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.009 local terms energy: -137.312934 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -566.836312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.836312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393188 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.547 local terms energy: -156.448281 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -563.028332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.028332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.330828 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.025 local terms energy: -144.420069 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -424.216961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.216961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.727715 (E_RNA) where: Base-Base interactions energy: -311.376 where: short stacking energy: -123.699 Base-Backbone interact. energy: -0.219 local terms energy: -118.132650 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -611.761988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.761988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.934240 (E_RNA) where: Base-Base interactions energy: -449.935 where: short stacking energy: -173.497 Base-Backbone interact. energy: 0.261 local terms energy: -162.259838 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -49.753 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: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -604.993563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.993563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.523447 (E_RNA) where: Base-Base interactions energy: -444.448 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.017 local terms energy: -161.058083 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -51.499 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: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -586.436972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.436972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749069 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.003 local terms energy: -154.533717 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -591.425921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.425921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.519304 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.002 local terms energy: -153.614950 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -46.887 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: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -583.011237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.011237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.516287 (E_RNA) where: Base-Base interactions energy: -435.145 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.001 local terms energy: -148.370562 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -581.194385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.194385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.291116 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.002 local terms energy: -152.754494 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.574 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: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -568.578098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.578098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946313 (E_RNA) where: Base-Base interactions energy: -425.073 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.042 local terms energy: -143.831985 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -47.662 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: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -565.826773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.826773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.107814 (E_RNA) where: Base-Base interactions energy: -422.877 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.003 local terms energy: -143.227277 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -556.478876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.478876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.872257 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.001 local terms energy: -138.452723 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -467.197306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.197306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.164283 (E_RNA) where: Base-Base interactions energy: -364.224 where: short stacking energy: -146.908 Base-Backbone interact. energy: -0.763 local terms energy: -111.177613 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 8.967 (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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -609.156827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.156827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.278371 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.081 local terms energy: -173.275182 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -50.083 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: 351 Temperature: 0.950000 Total energy: -605.020138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.020138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.322552 (E_RNA) where: Base-Base interactions energy: -443.281 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.005 local terms energy: -162.036058 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -597.524169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.524169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990974 (E_RNA) where: Base-Base interactions energy: -437.719 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.016 local terms energy: -160.256002 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -594.276026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.276026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.624565 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.164 local terms energy: -162.007387 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -50.394 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -576.761714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.761714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.188009 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.001 local terms energy: -148.224026 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -47.915 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: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -568.349037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.349037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.885943 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.312 local terms energy: -152.866887 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -567.722290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.722290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415387 (E_RNA) where: Base-Base interactions energy: -419.841 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.002 local terms energy: -148.572645 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -567.241821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.241821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590499 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.239 local terms energy: -145.563373 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -551.498875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.154408 (E_RNA) where: Base-Base interactions energy: -402.202 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.006 local terms energy: -149.946655 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -491.486238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.486238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.625480 (E_RNA) where: Base-Base interactions energy: -365.803 where: short stacking energy: -140.117 Base-Backbone interact. energy: -0.218 local terms energy: -137.604394 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 12.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -609.733146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.733146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.879968 (E_RNA) where: Base-Base interactions energy: -444.318 where: short stacking energy: -172.042 Base-Backbone interact. energy: 1.049 local terms energy: -166.611338 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.178 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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -597.837311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.837311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.898507 (E_RNA) where: Base-Base interactions energy: -432.281 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.217 local terms energy: -165.756614 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -601.740386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.070066 (E_RNA) where: Base-Base interactions energy: -446.166 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.007 local terms energy: -155.896831 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -587.754514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.754514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.962516 (E_RNA) where: Base-Base interactions energy: -426.740 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.001 local terms energy: -161.221284 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -47.825 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: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -578.698594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.698594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.846265 (E_RNA) where: Base-Base interactions energy: -426.231 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.371 local terms energy: -152.244124 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -571.425009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.425009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.757370 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.003 local terms energy: -158.659334 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -564.959142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.959142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.438524 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.002 local terms energy: -153.011704 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -561.700528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.700528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.520980 (E_RNA) where: Base-Base interactions energy: -408.423 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.007 local terms energy: -154.090959 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -507.376170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.376170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.944080 (E_RNA) where: Base-Base interactions energy: -382.257 where: short stacking energy: -145.809 Base-Backbone interact. energy: -0.262 local terms energy: -135.425699 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 10.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -543.026039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.026039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.332035 (E_RNA) where: Base-Base interactions energy: -397.705 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.043 local terms energy: -145.814381 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -607.995692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.995692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.107409 (E_RNA) where: Base-Base interactions energy: -443.363 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.003 local terms energy: -164.741929 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -606.834766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.834766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.332211 (E_RNA) where: Base-Base interactions energy: -441.031 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.006 local terms energy: -166.295338 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -52.420 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: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -595.431451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.431451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583394 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.003 local terms energy: -158.489528 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -585.773962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.150520 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.006 local terms energy: -151.735483 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.377 (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: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -587.164864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.164864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394562 (E_RNA) where: Base-Base interactions energy: -435.743 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.001 local terms energy: -151.650471 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -579.812703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949999 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.076 local terms energy: -158.135400 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -578.060760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.060760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201841 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.001 local terms energy: -145.329360 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -556.296376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.296376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.634876 (E_RNA) where: Base-Base interactions energy: -416.260 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.002 local terms energy: -140.372305 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -48.605 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: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -505.209917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.209917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.620654 (E_RNA) where: Base-Base interactions energy: -379.872 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.125 local terms energy: -136.623649 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 11.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -534.556350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.556350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.862433 (E_RNA) where: Base-Base interactions energy: -392.003 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.013 local terms energy: -144.266414 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -614.972309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.972309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.041821 (E_RNA) where: Base-Base interactions energy: -447.380 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.128 local terms energy: -167.533822 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.593 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: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -595.744077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.744077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961963 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.046 local terms energy: -162.316412 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.045 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: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -588.843595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.843595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265134 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.001 local terms energy: -151.228901 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -584.233748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.233748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.326828 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.042 local terms energy: -149.682472 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -50.033 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: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -572.574579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.574579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743617 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.002 local terms energy: -143.749170 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.284 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: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -578.399950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.399950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690661 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -169.308 Base-Backbone interact. energy: 0.012 local terms energy: -137.615921 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -573.261427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.261427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.100980 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.002 local terms energy: -156.033195 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -578.925735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.925735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.109142 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.002 local terms energy: -158.800019 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.201 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -552.445492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.445492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.540128 (E_RNA) where: Base-Base interactions energy: -408.618 where: short stacking energy: -159.248 Base-Backbone interact. energy: 0.442 local terms energy: -144.364039 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -46.586 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -534.231484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.231484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.905496 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.001 local terms energy: -140.489053 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -610.896326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.005433 (E_RNA) where: Base-Base interactions energy: -446.373 where: short stacking energy: -172.112 Base-Backbone interact. energy: 0.769 local terms energy: -165.401405 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -51.710 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: 355 Temperature: 0.950000 Total energy: -606.532651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.815200 (E_RNA) where: Base-Base interactions energy: -437.306 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.005 local terms energy: -169.504107 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -591.426011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.426011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.887829 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.002 local terms energy: -162.314325 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -584.911098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.911098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.208053 (E_RNA) where: Base-Base interactions energy: -436.449 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.003 local terms energy: -148.756332 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -49.376 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: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -573.993052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.011831 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.003 local terms energy: -143.824785 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -47.324 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: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -581.192237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.216076 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.001 local terms energy: -150.443532 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.532 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: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -569.959352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.959352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001725 (E_RNA) where: Base-Base interactions energy: -420.105 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.044 local terms energy: -149.852186 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -48.001 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: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -558.532910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.532910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.954578 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.001 local terms energy: -146.405720 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -47.166 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: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -556.255943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.255943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774704 (E_RNA) where: Base-Base interactions energy: -421.263 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.001 local terms energy: -136.054161 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -552.078196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.078196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.377002 (E_RNA) where: Base-Base interactions energy: -420.339 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.047 local terms energy: -131.990764 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -48.403 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -613.695440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.695440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.905662 (E_RNA) where: Base-Base interactions energy: -443.966 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.001 local terms energy: -169.938637 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -603.799435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.799435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.199844 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.004 local terms energy: -161.967978 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -593.439708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.439708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.661278 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.004 local terms energy: -156.637420 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.948 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: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -589.659121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.659121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.072634 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.004 local terms energy: -162.612133 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -49.039 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: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -586.469545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.469545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.525544 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.157 local terms energy: -159.724761 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.559 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: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -582.033838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.033838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.261078 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.008 local terms energy: -154.643510 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -566.593880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.773806 (E_RNA) where: Base-Base interactions energy: -409.693 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.124 local terms energy: -156.957080 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -556.152809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.152809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.356895 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.001 local terms energy: -136.662747 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -45.569 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: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -552.862217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.862217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.250355 (E_RNA) where: Base-Base interactions energy: -416.023 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.002 local terms energy: -138.236337 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -543.225166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.225166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.645951 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.218 local terms energy: -136.686884 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -47.623 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: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -605.588096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.588096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.616963 (E_RNA) where: Base-Base interactions energy: -452.990 where: short stacking energy: -175.333 Base-Backbone interact. energy: -0.002 local terms energy: -152.624918 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -52.042 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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -604.457260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.457260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.526713 (E_RNA) where: Base-Base interactions energy: -440.333 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.001 local terms energy: -164.192822 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -597.105477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.105477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724148 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.000 local terms energy: -164.695767 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.858 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: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -586.788058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.788058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.135323 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.001 local terms energy: -148.327054 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -589.635215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.635215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.935334 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.001 local terms energy: -158.718127 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -567.605759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.605759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.799690 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.000 local terms energy: -139.110681 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -565.680874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.680874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.901474 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.378 local terms energy: -148.491447 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -46.369 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: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -562.491386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912673 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.001 local terms energy: -139.674818 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -550.132258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.132258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.809811 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -154.192 Base-Backbone interact. energy: 0.550 local terms energy: -142.282932 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -543.957308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.957308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.467972 (E_RNA) where: Base-Base interactions energy: -413.707 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.009 local terms energy: -130.752134 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -599.391094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.391094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.471177 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.002 local terms energy: -158.946708 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -50.311 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -600.604679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.604679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.786330 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.291 local terms energy: -168.966420 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -596.326928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.575571 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.001 local terms energy: -154.974836 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -585.910399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.157875 (E_RNA) where: Base-Base interactions energy: -437.551 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.042 local terms energy: -148.564414 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -580.799962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.799962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.070872 (E_RNA) where: Base-Base interactions energy: -425.049 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.003 local terms energy: -159.103467 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -576.906956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.906956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.077546 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.001 local terms energy: -147.824155 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -566.886210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.886210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.027418 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -158.743 Base-Backbone interact. energy: 0.062 local terms energy: -143.987586 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -556.221758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.221758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.868015 (E_RNA) where: Base-Base interactions energy: -409.977 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.240 local terms energy: -146.651174 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -547.709663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.709663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.682908 (E_RNA) where: Base-Base interactions energy: -399.306 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.137 local terms energy: -149.239629 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -540.290686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.290686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.498749 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.001 local terms energy: -139.466061 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -607.614044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.614044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.770889 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -173.090 Base-Backbone interact. energy: -0.123 local terms energy: -167.264374 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -601.257403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.257403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.487973 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.002 local terms energy: -157.757369 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -599.907466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.907466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948613 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.001 local terms energy: -159.212043 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -51.663 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: 359 Temperature: 1.050000 Total energy: -589.283489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.283489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596243 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.008 local terms energy: -158.406184 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -584.480168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.480168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.811463 (E_RNA) where: Base-Base interactions energy: -435.835 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.002 local terms energy: -148.974689 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.811 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: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -582.236565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.236565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540756 (E_RNA) where: Base-Base interactions energy: -434.803 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.001 local terms energy: -147.898276 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -555.665990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.389043 (E_RNA) where: Base-Base interactions energy: -400.473 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.123 local terms energy: -155.793445 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -561.791227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.791227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.143236 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.004 local terms energy: -139.897132 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -562.361508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.361508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.015617 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.002 local terms energy: -146.063090 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -543.696335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.696335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.978965 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.006 local terms energy: -144.143388 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -48.045 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: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -610.879398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.879398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.186089 (E_RNA) where: Base-Base interactions energy: -438.983 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.005 local terms energy: -172.198062 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.858 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -609.820482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.820482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.938346 (E_RNA) where: Base-Base interactions energy: -441.953 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.003 local terms energy: -167.982677 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -605.354254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.354254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.462403 (E_RNA) where: Base-Base interactions energy: -444.929 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.006 local terms energy: -160.527088 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -51.448 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: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -584.879656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.879656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.993367 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.000 local terms energy: -164.209209 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -588.482794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.482794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574925 (E_RNA) where: Base-Base interactions energy: -439.357 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.000 local terms energy: -149.217376 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -587.403964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.403964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.789769 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -170.763 Base-Backbone interact. energy: 0.632 local terms energy: -148.464565 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -48.190 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -576.133093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.133093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758826 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.023 local terms energy: -156.637251 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -564.298871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.298871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.550203 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.042 local terms energy: -155.070192 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.863 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: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -550.050551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.050551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.378895 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.033 local terms energy: -141.401516 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -540.156563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.156563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.537691 (E_RNA) where: Base-Base interactions energy: -403.886 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.305 local terms energy: -136.346950 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -46.998 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: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -607.981343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.133587 (E_RNA) where: Base-Base interactions energy: -446.597 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.000 local terms energy: -161.536882 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -605.973081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.973081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.187931 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.001 local terms energy: -164.073494 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -593.247594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.247594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.364977 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.001 local terms energy: -157.406951 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -588.920524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.920524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.973887 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.001 local terms energy: -161.598016 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -595.565473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.565473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.833389 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.143 local terms energy: -163.825067 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -48.427 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: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -575.176972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.362026 (E_RNA) where: Base-Base interactions energy: -425.835 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.002 local terms energy: -149.524940 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -570.363561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.363561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.667469 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.005 local terms energy: -143.595457 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -46.399 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: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -562.901650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.901650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372410 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.007 local terms energy: -144.551383 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -49.430 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: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -551.116798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.116798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.418208 (E_RNA) where: Base-Base interactions energy: -415.036 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.242 local terms energy: -136.141016 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -537.851047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.851047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.189293 (E_RNA) where: Base-Base interactions energy: -401.216 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.028 local terms energy: -136.945460 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -608.060855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.060855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.428838 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.005 local terms energy: -172.848969 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -602.804699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.804699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.376136 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.731 local terms energy: -167.300861 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -47.999 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -591.096706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.096706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.512910 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.005 local terms energy: -171.574985 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.192 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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -592.024032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.024032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131231 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.018 local terms energy: -164.665871 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -51.371 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: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -584.042681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.042681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062627 (E_RNA) where: Base-Base interactions energy: -435.444 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.008 local terms energy: -148.610702 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.147 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -576.620682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.620682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.985795 (E_RNA) where: Base-Base interactions energy: -422.398 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.001 local terms energy: -154.587215 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -51.167 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -571.873788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.873788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.408518 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.829 local terms energy: -153.670971 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -552.894409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.894409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.518075 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.001 local terms energy: -139.284928 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -533.490788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.490788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.815894 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.003 local terms energy: -139.629214 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -45.484 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: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -549.427425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.427425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.552478 (E_RNA) where: Base-Base interactions energy: -411.224 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.218 local terms energy: -138.109982 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -50.106 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -613.800184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.800184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.910751 (E_RNA) where: Base-Base interactions energy: -447.918 where: short stacking energy: -174.675 Base-Backbone interact. energy: -0.008 local terms energy: -165.984784 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.073 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -609.665394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.944608 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.000 local terms energy: -166.938306 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -597.040894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.040894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.273742 (E_RNA) where: Base-Base interactions energy: -442.502 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.001 local terms energy: -154.769937 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.136 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -596.481011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.481011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.842234 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.013 local terms energy: -161.260811 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -49.848 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -575.186857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.186857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.613395 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.002 local terms energy: -151.456700 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -583.284688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.284688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.409809 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.004 local terms energy: -150.427292 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -48.853 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -583.182357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.182357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.465836 (E_RNA) where: Base-Base interactions energy: -431.383 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.001 local terms energy: -152.082172 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -541.720301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.720301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.183972 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.003 local terms energy: -136.233193 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -540.079390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.079390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.555589 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.240 local terms energy: -136.970944 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -560.372514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.372514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.811126 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.002 local terms energy: -151.064832 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -609.093397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.093397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.468614 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.003 local terms energy: -169.980672 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.532 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -608.356054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.356054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.641399 (E_RNA) where: Base-Base interactions energy: -447.806 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.001 local terms energy: -160.871681 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.285 (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: 364 Temperature: 1.000000 Total energy: -591.683714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.882615 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.023 local terms energy: -156.951903 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -605.986542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.986542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.081223 (E_RNA) where: Base-Base interactions energy: -441.312 where: short stacking energy: -173.385 Base-Backbone interact. energy: -0.002 local terms energy: -164.767743 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -52.628 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: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -578.009062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.009062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.517653 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.001 local terms energy: -147.589439 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -578.062216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.062216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.246821 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.001 local terms energy: -146.633254 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -578.050400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.485143 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.001 local terms energy: -163.322822 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.877 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: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -556.478620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.478620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.661350 (E_RNA) where: Base-Base interactions energy: -416.774 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.003 local terms energy: -139.883816 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -47.302 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: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -559.100422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.100422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.498080 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.002 local terms energy: -152.532763 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -554.403085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.403085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462779 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.124 local terms energy: -144.090115 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -611.670559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.670559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.795724 (E_RNA) where: Base-Base interactions energy: -446.949 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.001 local terms energy: -164.922701 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -604.452353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.452353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.504783 (E_RNA) where: Base-Base interactions energy: -440.339 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.043 local terms energy: -164.122363 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -51.312 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -581.388495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.474289 (E_RNA) where: Base-Base interactions energy: -435.229 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.084 local terms energy: -146.161026 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -46.655 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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -584.085632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.085632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.659958 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.001 local terms energy: -157.575579 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.718 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: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -584.051968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.051968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.168435 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.004 local terms energy: -152.901274 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.540 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -580.616311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.616311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.257079 (E_RNA) where: Base-Base interactions energy: -433.300 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.338 local terms energy: -147.619521 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -577.830917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.830917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.137330 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.284 local terms energy: -148.173009 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -565.849870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.849870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.358130 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.001 local terms energy: -140.381681 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -535.926418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.926418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.992053 (E_RNA) where: Base-Base interactions energy: -411.551 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.004 local terms energy: -124.437236 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -48.012 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: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -559.774743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.774743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.189159 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.002 local terms energy: -155.423053 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -47.330 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: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -606.530481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.530481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.947934 (E_RNA) where: Base-Base interactions energy: -444.571 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.000 local terms energy: -162.377127 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -601.224936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.224936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.428764 (E_RNA) where: Base-Base interactions energy: -439.427 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.001 local terms energy: -162.001031 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -51.791 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -601.822090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.822090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.285960 (E_RNA) where: Base-Base interactions energy: -432.527 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.000 local terms energy: -169.759001 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.801 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -580.909230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.909230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.104446 (E_RNA) where: Base-Base interactions energy: -432.725 where: short stacking energy: -167.633 Base-Backbone interact. energy: 0.672 local terms energy: -149.051037 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -590.879311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202204 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.000 local terms energy: -159.412507 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -577.759011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.759011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.126059 (E_RNA) where: Base-Base interactions energy: -429.496 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.003 local terms energy: -148.626311 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -50.597 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -566.613831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.613831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856942 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.003 local terms energy: -143.166628 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -48.285 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: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -559.493191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.493191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749867 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.001 local terms energy: -145.264235 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -566.479817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.479817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.673094 (E_RNA) where: Base-Base interactions energy: -419.335 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.002 local terms energy: -147.335943 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.703 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: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -535.550700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.550700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.784174 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.248 local terms energy: -135.916484 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -47.354 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: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -606.171337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.171337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.622683 (E_RNA) where: Base-Base interactions energy: -442.599 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.588 local terms energy: -163.435537 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -51.453 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: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -599.660563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.660563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.785133 (E_RNA) where: Base-Base interactions energy: -441.954 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.000 local terms energy: -157.831112 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.753 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: 367 Temperature: 1.000000 Total energy: -597.800530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.800530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183476 (E_RNA) where: Base-Base interactions energy: -431.107 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.004 local terms energy: -167.072298 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -584.219305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.219305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.779009 (E_RNA) where: Base-Base interactions energy: -431.774 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.001 local terms energy: -153.004097 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -585.243852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.924117 (E_RNA) where: Base-Base interactions energy: -418.393 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.019 local terms energy: -167.512354 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.681 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: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -586.999040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.150829 (E_RNA) where: Base-Base interactions energy: -426.070 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.002 local terms energy: -161.078862 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -565.480936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.480936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.717669 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.014 local terms energy: -147.025972 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -560.933738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.933738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.385528 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.001 local terms energy: -145.698599 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -567.800130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.800130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.545778 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.042 local terms energy: -149.122497 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -50.153 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: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -535.133293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.133293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.483764 (E_RNA) where: Base-Base interactions energy: -402.679 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.251 local terms energy: -132.553829 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -48.976 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: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -608.486370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.486370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.652335 (E_RNA) where: Base-Base interactions energy: -445.000 where: short stacking energy: -174.806 Base-Backbone interact. energy: -0.001 local terms energy: -163.651713 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -51.999 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: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -601.865231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.865231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933121 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.002 local terms energy: -164.329971 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -48.671 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -598.149411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.149411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.214710 (E_RNA) where: Base-Base interactions energy: -441.179 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.004 local terms energy: -157.712251 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -585.738984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.031487 (E_RNA) where: Base-Base interactions energy: -432.742 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.002 local terms energy: -153.287485 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -48.804 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: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -584.912470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.912470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.205042 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.007 local terms energy: -156.920378 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -586.706956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.706956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.790070 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.008 local terms energy: -157.822975 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.016 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -561.531046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.531046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.954075 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.004 local terms energy: -140.234456 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -48.769 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: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -554.187999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.438820 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.041 local terms energy: -144.779577 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -584.310973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.310973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.589084 (E_RNA) where: Base-Base interactions energy: -428.461 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.014 local terms energy: -156.114585 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -546.145355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.145355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.489608 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -153.842 Base-Backbone interact. energy: 0.375 local terms energy: -135.901642 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -49.936 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: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -613.753370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.753370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.861698 (E_RNA) where: Base-Base interactions energy: -448.522 where: short stacking energy: -175.184 Base-Backbone interact. energy: -0.000 local terms energy: -165.339638 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -597.941192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.068728 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.001 local terms energy: -155.554033 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.782 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -598.801697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.801697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926545 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.009 local terms energy: -160.759320 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -587.852977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.852977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335365 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.010 local terms energy: -162.509080 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -585.723571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.723571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.202891 (E_RNA) where: Base-Base interactions energy: -439.652 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.041 local terms energy: -146.509582 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -574.587844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.769858 (E_RNA) where: Base-Base interactions energy: -429.364 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.001 local terms energy: -145.405709 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -569.877971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.877971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.408361 (E_RNA) where: Base-Base interactions energy: -421.025 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.008 local terms energy: -149.375419 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -571.966339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.576418 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.001 local terms energy: -146.790552 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -47.827 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: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -552.592242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.592242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.966383 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.002 local terms energy: -147.396400 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -548.005957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.005957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.760815 (E_RNA) where: Base-Base interactions energy: -406.098 where: short stacking energy: -159.364 Base-Backbone interact. energy: 0.248 local terms energy: -142.911320 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -614.685673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.685673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.823016 (E_RNA) where: Base-Base interactions energy: -442.697 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.009 local terms energy: -172.117797 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -51.717 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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -595.979692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.979692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268382 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.043 local terms energy: -162.437276 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -597.024224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.024224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146423 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.123 local terms energy: -157.130254 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -584.793548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.793548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135902 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.173 local terms energy: -155.250479 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -580.373905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.373905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.727136 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.002 local terms energy: -157.430710 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -568.891293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.891293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.052761 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.001 local terms energy: -142.697811 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -568.893251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.893251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.154298 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.127 local terms energy: -145.656326 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -574.172067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.387514 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.877 local terms energy: -156.018266 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -52.081 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: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -551.860903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.860903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.302891 (E_RNA) where: Base-Base interactions energy: -405.860 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.039 local terms energy: -146.403947 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.986 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: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -525.148839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.148839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.656341 (E_RNA) where: Base-Base interactions energy: -384.968 where: short stacking energy: -143.423 Base-Backbone interact. energy: -0.036 local terms energy: -141.370165 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -609.790603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.790603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.981422 (E_RNA) where: Base-Base interactions energy: -442.650 where: short stacking energy: -175.754 Base-Backbone interact. energy: -0.029 local terms energy: -167.302550 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -595.575722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.575722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.611453 (E_RNA) where: Base-Base interactions energy: -434.546 where: short stacking energy: -172.723 Base-Backbone interact. energy: -0.002 local terms energy: -161.063947 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -50.195 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: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -595.725267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.725267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.969426 (E_RNA) where: Base-Base interactions energy: -433.637 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.006 local terms energy: -162.651439 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -593.443031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.443031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.863106 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -171.382 Base-Backbone interact. energy: -0.008 local terms energy: -154.945196 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.803 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: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -578.709220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.709220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.864022 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.001 local terms energy: -151.344370 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -570.113309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.113309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.640351 (E_RNA) where: Base-Base interactions energy: -417.072 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.174 local terms energy: -153.394011 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -573.266506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.266506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447097 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.410 local terms energy: -154.638983 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -554.045606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.045606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.684528 (E_RNA) where: Base-Base interactions energy: -409.403 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.001 local terms energy: -145.281117 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -549.247063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.247063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427322 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.008 local terms energy: -138.407368 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -530.494335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.494335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.579134 (E_RNA) where: Base-Base interactions energy: -395.788 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.013 local terms energy: -135.777771 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -606.333622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.333622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.450058 (E_RNA) where: Base-Base interactions energy: -445.683 where: short stacking energy: -174.594 Base-Backbone interact. energy: -0.004 local terms energy: -160.763031 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -601.811020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.811020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988900 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.122 local terms energy: -161.602960 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.245 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -610.061408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.061408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.245985 (E_RNA) where: Base-Base interactions energy: -443.329 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.157 local terms energy: -166.759880 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -52.891 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: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -587.500951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.500951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896092 (E_RNA) where: Base-Base interactions energy: -434.402 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.001 local terms energy: -154.345953 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -583.527014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.527014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.015012 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.147 local terms energy: -153.266686 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -46.719 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: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -579.975190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.975190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.113753 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.042 local terms energy: -157.291364 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.106 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: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -565.640824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.640824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.134383 (E_RNA) where: Base-Base interactions energy: -429.127 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.168 local terms energy: -136.839471 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -49.725 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: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -571.098669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.098669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340087 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.005 local terms energy: -145.000548 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -50.645 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: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -550.010997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.010997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.621893 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.129 local terms energy: -141.679087 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -559.499960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.499960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.759978 (E_RNA) where: Base-Base interactions energy: -425.582 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.016 local terms energy: -134.162459 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -45.711 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -608.915925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.915925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.110411 (E_RNA) where: Base-Base interactions energy: -442.954 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.006 local terms energy: -166.149613 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -52.027 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -611.944275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.944275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.256382 (E_RNA) where: Base-Base interactions energy: -443.335 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.008 local terms energy: -168.912857 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -593.816845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.816845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.185209 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.001 local terms energy: -158.621329 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -591.093211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.093211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.211454 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.001 local terms energy: -158.674993 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -587.476662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.476662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.837054 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.403 local terms energy: -170.215505 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -582.972369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.972369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.246869 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.274 local terms energy: -146.874137 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -48.484 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: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -575.206256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.206256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.721809 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.000 local terms energy: -159.252314 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -572.285667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.285667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.652069 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.013 local terms energy: -148.146793 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -49.545 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: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -562.690372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.196625 (E_RNA) where: Base-Base interactions energy: -418.076 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.001 local terms energy: -145.119254 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -49.134 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: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -550.110282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.110282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.570296 (E_RNA) where: Base-Base interactions energy: -402.744 where: short stacking energy: -153.337 Base-Backbone interact. energy: -0.004 local terms energy: -147.822608 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -46.400 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: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -609.530371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.530371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.826612 (E_RNA) where: Base-Base interactions energy: -442.101 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.238 local terms energy: -167.487311 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -601.767437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.767437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871275 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.002 local terms energy: -167.581264 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.911 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: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -593.898654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.898654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.022886 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.001 local terms energy: -165.725718 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.131 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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -589.031204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.031204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.123737 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.001 local terms energy: -160.319939 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.224 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: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -575.349044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.349044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498821 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.006 local terms energy: -151.285760 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -574.569589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.569589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843924 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.132 local terms energy: -155.036959 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -48.711 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: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -573.367807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.367807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.698388 (E_RNA) where: Base-Base interactions energy: -433.054 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.002 local terms energy: -140.641818 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -572.400557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.400557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793021 (E_RNA) where: Base-Base interactions energy: -413.537 where: short stacking energy: -158.354 Base-Backbone interact. energy: 1.186 local terms energy: -161.804822 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -561.058357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.058357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.738586 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.008 local terms energy: -148.347539 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.441 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: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -535.338546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.338546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.505478 (E_RNA) where: Base-Base interactions energy: -393.001 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.012 local terms energy: -142.492846 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -46.360 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -610.059659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.059659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.151983 (E_RNA) where: Base-Base interactions energy: -438.078 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.123 local terms energy: -171.951899 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -53.255 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: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -600.535998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.535998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674391 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.001 local terms energy: -159.268684 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.359 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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -597.650879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.650879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993382 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.002 local terms energy: -158.897713 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -51.969 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: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -587.733921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.733921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.985466 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.002 local terms energy: -156.518557 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -50.977 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -573.800408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.800408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358477 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.211 local terms energy: -150.040649 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -48.612 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: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -581.315050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.315050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.785833 (E_RNA) where: Base-Base interactions energy: -426.853 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.001 local terms energy: -154.931439 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -577.593667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.593667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.030152 (E_RNA) where: Base-Base interactions energy: -422.592 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.000 local terms energy: -155.933828 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -567.057311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.057311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869955 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.015 local terms energy: -157.994636 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -554.118308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.118308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467141 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.457 local terms energy: -134.578720 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -538.077567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.077567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.247981 (E_RNA) where: Base-Base interactions energy: -407.074 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.001 local terms energy: -131.172322 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -47.664 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: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -613.069569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.069569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.307689 (E_RNA) where: Base-Base interactions energy: -445.065 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.003 local terms energy: -168.240250 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -51.787 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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -606.184534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.184534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.566367 (E_RNA) where: Base-Base interactions energy: -451.414 where: short stacking energy: -174.946 Base-Backbone interact. energy: -0.124 local terms energy: -155.029217 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -599.771252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.771252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.185330 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -175.264 Base-Backbone interact. energy: -0.001 local terms energy: -161.184012 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -587.587612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.587612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728529 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.001 local terms energy: -161.535798 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -48.312 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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -585.798009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.798009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056878 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.002 local terms energy: -149.919242 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -48.964 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: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -574.315352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.315352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929563 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.005 local terms energy: -145.086588 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -570.346560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.346560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.043863 (E_RNA) where: Base-Base interactions energy: -409.858 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.008 local terms energy: -161.177973 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -566.989711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.989711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.135220 (E_RNA) where: Base-Base interactions energy: -417.000 where: short stacking energy: -158.127 Base-Backbone interact. energy: 0.909 local terms energy: -151.044042 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -553.251235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.251235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.715652 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.665 local terms energy: -140.086263 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -549.510689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.510689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.862215 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.158 local terms energy: -141.741062 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -606.411299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.411299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.480037 (E_RNA) where: Base-Base interactions energy: -444.805 where: short stacking energy: -173.537 Base-Backbone interact. energy: -0.289 local terms energy: -161.386274 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.044 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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -609.024460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.024460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.405025 (E_RNA) where: Base-Base interactions energy: -440.822 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.001 local terms energy: -168.581589 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -51.067 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: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -602.768491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.768491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890184 (E_RNA) where: Base-Base interactions energy: -445.986 where: short stacking energy: -172.747 Base-Backbone interact. energy: -0.001 local terms energy: -156.903134 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -594.755401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.755401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.861506 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.000 local terms energy: -167.022467 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.802 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: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -578.687104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881390 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.022 local terms energy: -154.130814 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -46.898 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: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -584.569734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.569734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.762346 (E_RNA) where: Base-Base interactions energy: -433.114 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.002 local terms energy: -151.646319 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -49.479 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -575.767627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.767627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984837 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.002 local terms energy: -152.222788 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -563.773678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.773678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.307887 (E_RNA) where: Base-Base interactions energy: -414.748 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.009 local terms energy: -149.550935 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -565.779153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.434279 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.001 local terms energy: -141.479571 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -542.134872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.134872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.631129 (E_RNA) where: Base-Base interactions energy: -407.411 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.014 local terms energy: -135.205886 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -47.954 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: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -606.672799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.672799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.819165 (E_RNA) where: Base-Base interactions energy: -446.109 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.001 local terms energy: -160.709522 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.679 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: 378 Temperature: 0.950000 Total energy: -603.770622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.770622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.975738 (E_RNA) where: Base-Base interactions energy: -439.755 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.000 local terms energy: -164.220604 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -607.761146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.761146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.867454 (E_RNA) where: Base-Base interactions energy: -442.558 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.000 local terms energy: -165.309360 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.412 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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -588.984429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.984429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139566 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.000 local terms energy: -154.467926 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -51.396 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: 378 Temperature: 1.100000 Total energy: -579.014650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.361124 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.005 local terms energy: -148.188033 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -48.898 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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -569.818704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.818704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252464 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.280 local terms energy: -150.952538 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -576.947461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.947461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.214954 (E_RNA) where: Base-Base interactions energy: -428.805 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.005 local terms energy: -148.404248 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.962 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: 378 Temperature: 1.250000 Total energy: -579.444458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.444458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520381 (E_RNA) where: Base-Base interactions energy: -422.332 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.001 local terms energy: -157.187463 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -51.078 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -546.371009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.371009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.642530 (E_RNA) where: Base-Base interactions energy: -402.723 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.001 local terms energy: -143.918628 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -44.173 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: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -540.868772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.868772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.359016 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.005 local terms energy: -132.943634 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -44.981 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: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -611.600633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.600633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.920424 (E_RNA) where: Base-Base interactions energy: -444.109 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.156 local terms energy: -167.655215 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -605.064432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.064432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.421973 (E_RNA) where: Base-Base interactions energy: -443.531 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.003 local terms energy: -161.887855 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -52.781 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: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -601.424993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.424993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.581906 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.002 local terms energy: -165.120409 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -590.052348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.052348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437680 (E_RNA) where: Base-Base interactions energy: -436.397 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.002 local terms energy: -154.038571 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -571.952944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.952944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.500971 (E_RNA) where: Base-Base interactions energy: -422.092 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.123 local terms energy: -150.286148 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -573.748278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.748278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.190553 (E_RNA) where: Base-Base interactions energy: -424.192 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.001 local terms energy: -149.997633 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -565.244401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.244401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.381457 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.631 local terms energy: -145.270052 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -47.101 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: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -563.892948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.892948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054416 (E_RNA) where: Base-Base interactions energy: -427.170 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.001 local terms energy: -136.883749 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -49.191 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: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -545.056302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.056302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.507695 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.075 local terms energy: -140.151027 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -47.589 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: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -554.264631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.264631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.659938 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.240 local terms energy: -144.881680 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -606.240695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.240695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.435475 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.001 local terms energy: -168.048180 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -600.726758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.726758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.749025 (E_RNA) where: Base-Base interactions energy: -449.373 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.001 local terms energy: -151.374967 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -597.402512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.402512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.549463 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.001 local terms energy: -159.301532 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -50.049 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: 380 Temperature: 1.050000 Total energy: -610.225893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.225893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.557368 (E_RNA) where: Base-Base interactions energy: -442.653 where: short stacking energy: -177.026 Base-Backbone interact. energy: -0.003 local terms energy: -167.901077 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -580.838827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.838827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.153861 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.004 local terms energy: -153.369979 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.775 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: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -566.163523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.268072 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.015 local terms energy: -140.840569 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -567.167162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.167162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.303894 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.001 local terms energy: -156.705369 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.859 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: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -567.083106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.083106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.364714 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.003 local terms energy: -144.721579 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -557.947602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.947602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.301223 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.003 local terms energy: -147.500891 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -50.552 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -537.043492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.043492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.491361 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.008 local terms energy: -144.486992 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -48.358 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: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -611.138605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.138605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.336382 (E_RNA) where: Base-Base interactions energy: -444.300 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.010 local terms energy: -167.026668 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -609.156627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.156627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.349395 (E_RNA) where: Base-Base interactions energy: -432.027 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.003 local terms energy: -177.319357 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -51.639 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: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -597.175875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.175875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.604647 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -173.670 Base-Backbone interact. energy: -0.003 local terms energy: -157.099774 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -49.651 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: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -590.863868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.863868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.001063 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.044 local terms energy: -157.236101 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -589.135874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396067 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.005 local terms energy: -165.030639 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -48.284 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: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -585.381429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.381429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.405736 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.012 local terms energy: -157.753311 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -46.915 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: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -558.922660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.922660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717142 (E_RNA) where: Base-Base interactions energy: -411.559 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.001 local terms energy: -148.157169 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -46.840 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -574.039152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.039152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329968 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.042 local terms energy: -162.226022 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -560.466213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.202051 (E_RNA) where: Base-Base interactions energy: -412.216 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.006 local terms energy: -148.979573 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -529.316148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.316148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.307846 (E_RNA) where: Base-Base interactions energy: -391.766 where: short stacking energy: -148.254 Base-Backbone interact. energy: -0.003 local terms energy: -138.539030 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -617.607036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.607036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.916247 (E_RNA) where: Base-Base interactions energy: -448.189 where: short stacking energy: -175.623 Base-Backbone interact. energy: -0.001 local terms energy: -169.726012 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -48.697 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: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -601.656993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.656993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.826544 (E_RNA) where: Base-Base interactions energy: -439.518 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.001 local terms energy: -162.308210 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -590.622036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.622036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.793074 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.216 local terms energy: -155.130190 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.568 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -590.366272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.366272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.925956 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.244 local terms energy: -159.847939 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -574.443939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.443939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.797801 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.001 local terms energy: -147.098658 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -47.551 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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -582.743030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.077191 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.003 local terms energy: -157.905113 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.988 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: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -561.890454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.890454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.292261 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.002 local terms energy: -151.302555 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -573.766230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.766230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.009817 (E_RNA) where: Base-Base interactions energy: -421.114 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.001 local terms energy: -152.894507 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -543.926860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.926860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.593476 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -151.247 Base-Backbone interact. energy: -0.008 local terms energy: -141.689726 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -547.590251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.590251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.190747 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.582 local terms energy: -142.441118 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -49.124 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: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -605.988248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.988248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223456 (E_RNA) where: Base-Base interactions energy: -447.604 where: short stacking energy: -175.786 Base-Backbone interact. energy: -0.290 local terms energy: -158.329848 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -49.760 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: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -603.220584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.533735 (E_RNA) where: Base-Base interactions energy: -448.605 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.002 local terms energy: -154.926412 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -588.928059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.928059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.501004 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.003 local terms energy: -161.585804 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -583.175451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.175451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769741 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.002 local terms energy: -152.485065 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -568.675883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.675883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.831879 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.002 local terms energy: -143.517383 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -47.259 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -578.848326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.848326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.194789 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.000 local terms energy: -160.211437 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -563.907874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.907874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.326087 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.005 local terms energy: -148.267023 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.059 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -578.250683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.250683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.596794 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.020 local terms energy: -151.294144 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -49.561 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: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -564.120760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.120760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.963992 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.002 local terms energy: -147.564509 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -553.258470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.258470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395928 (E_RNA) where: Base-Base interactions energy: -412.566 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.243 local terms energy: -140.586619 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -46.683 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: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -605.780647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.780647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.328798 (E_RNA) where: Base-Base interactions energy: -445.614 where: short stacking energy: -172.748 Base-Backbone interact. energy: -0.002 local terms energy: -160.712872 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -599.902105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.902105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.960420 (E_RNA) where: Base-Base interactions energy: -447.719 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.042 local terms energy: -152.199480 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -585.060771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.060771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.264739 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.001 local terms energy: -157.570850 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -46.946 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: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -586.309824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.309824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528642 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.001 local terms energy: -152.056691 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -49.636 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: 384 Temperature: 1.100000 Total energy: -593.429815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718464 (E_RNA) where: Base-Base interactions energy: -431.834 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.070 local terms energy: -161.814274 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -576.433886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.433886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.676924 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.003 local terms energy: -159.510338 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.741 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: 384 Temperature: 1.200000 Total energy: -574.563640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.944599 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.005 local terms energy: -145.517411 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -48.022 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: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -566.815068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.815068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.996047 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.126 local terms energy: -148.146435 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -45.636 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: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -551.895187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.895187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242805 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.014 local terms energy: -139.020693 where: bonds (distance) C4'-P energy: -9.301 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -561.015770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.688949 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.239 local terms energy: -154.579816 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -47.186 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: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -605.856831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.856831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.945569 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.244 local terms energy: -168.265459 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.803 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: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -589.705626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.705626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027931 (E_RNA) where: Base-Base interactions energy: -436.733 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.295 local terms energy: -153.000498 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.959 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -598.144959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.144959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221339 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.002 local terms energy: -158.275327 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.786 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -586.293586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.293586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449193 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.002 local terms energy: -161.098778 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -583.491780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192518 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.014 local terms energy: -154.634368 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -575.319869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.319869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.571220 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.413 local terms energy: -150.198733 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -49.115 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: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -551.403516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.403516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.624401 (E_RNA) where: Base-Base interactions energy: -402.802 where: short stacking energy: -148.176 Base-Backbone interact. energy: -0.123 local terms energy: -148.699318 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -47.535 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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -569.195281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.195281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.455257 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.001 local terms energy: -143.256767 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -539.320354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.320354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.886398 (E_RNA) where: Base-Base interactions energy: -405.267 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.001 local terms energy: -134.618063 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -48.762 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: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -556.622353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.622353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.072912 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.222 local terms energy: -151.768733 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -50.556 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: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -599.806976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.806976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.956874 (E_RNA) where: Base-Base interactions energy: -436.035 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.036 local terms energy: -163.886421 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.919 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: 386 Temperature: 0.950000 Total energy: -604.561342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.561342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.929574 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.304 local terms energy: -164.527117 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -595.012851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.012851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.254123 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.002 local terms energy: -164.588459 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -579.366667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.366667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430566 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.002 local terms energy: -152.677711 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -589.084988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.356813 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -168.371 Base-Backbone interact. energy: 1.182 local terms energy: -153.253119 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -52.131 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: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -576.911973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.211804 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.002 local terms energy: -149.336004 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -565.221231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623077 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.044 local terms energy: -150.990084 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -554.026967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.026967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.418261 (E_RNA) where: Base-Base interactions energy: -416.220 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.280 local terms energy: -137.918232 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -45.851 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -559.985919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663332 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.160 local terms energy: -147.988161 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -49.273 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: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -557.578237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.578237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748160 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -164.189 Base-Backbone interact. energy: 1.032 local terms energy: -137.215296 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.056 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: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -605.870100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.870100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.978835 (E_RNA) where: Base-Base interactions energy: -442.093 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.004 local terms energy: -165.353704 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -608.894672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.894672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.132775 (E_RNA) where: Base-Base interactions energy: -449.271 where: short stacking energy: -173.564 Base-Backbone interact. energy: -0.042 local terms energy: -159.820546 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -52.163 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: 387 Temperature: 1.000000 Total energy: -599.577098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.577098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.751107 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.156 local terms energy: -162.745331 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.855 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: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -597.988453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.988453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223090 (E_RNA) where: Base-Base interactions energy: -428.239 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.004 local terms energy: -169.980813 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -51.218 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: 387 Temperature: 1.100000 Total energy: -577.779721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.779721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.993571 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.001 local terms energy: -151.765287 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -558.817309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.817309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861158 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.002 local terms energy: -134.513017 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -558.006993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.562405 (E_RNA) where: Base-Base interactions energy: -412.748 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.010 local terms energy: -145.804066 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -545.576136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.576136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139290 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.004 local terms energy: -133.514989 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -47.223 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: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -560.603995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.603995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.996857 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.160 local terms energy: -135.472281 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -528.263100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.263100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.795952 (E_RNA) where: Base-Base interactions energy: -410.820 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.043 local terms energy: -117.932578 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -606.469322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.469322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.812781 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.003 local terms energy: -167.259992 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -596.114755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.114755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.234122 (E_RNA) where: Base-Base interactions energy: -443.906 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.127 local terms energy: -152.575700 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -601.310716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.310716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.831388 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.000 local terms energy: -165.641031 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -600.967874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.967874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.179005 (E_RNA) where: Base-Base interactions energy: -443.460 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.001 local terms energy: -157.717736 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -51.395 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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -578.984629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.984629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.433894 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.001 local terms energy: -148.645440 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -569.916159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.916159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.161281 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.289 local terms energy: -146.449107 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -559.468907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.665699 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.002 local terms energy: -138.120313 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -553.323428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.323428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.511613 (E_RNA) where: Base-Base interactions energy: -413.771 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.539 local terms energy: -139.200816 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -49.034 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -543.007573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.479735 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.004 local terms energy: -140.541180 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.940 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -551.593867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.593867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.212653 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -160.568 Base-Backbone interact. energy: 0.115 local terms energy: -144.598910 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -48.821 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: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -613.108774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.108774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.246528 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.238 local terms energy: -171.073907 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -608.856307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.856307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.108956 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.001 local terms energy: -170.788472 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -52.476 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -599.596075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.596075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086172 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.002 local terms energy: -163.082045 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -583.015769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.015769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.207960 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.492 local terms energy: -156.945617 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -576.636347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.636347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.672929 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.241 local terms energy: -146.227394 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -554.975899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.975899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.618249 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.482 local terms energy: -138.823085 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -48.854 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: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -568.407063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.407063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.578019 (E_RNA) where: Base-Base interactions energy: -415.002 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.471 local terms energy: -153.852051 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -555.662474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.662474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806463 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.062 local terms energy: -145.003274 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -46.163 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: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -543.391681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.391681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.708562 (E_RNA) where: Base-Base interactions energy: -411.345 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.004 local terms energy: -132.359568 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -527.257259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.257259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.531565 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.028 local terms energy: -129.705512 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -45.598 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: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -615.158365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.158365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.418976 (E_RNA) where: Base-Base interactions energy: -455.894 where: short stacking energy: -178.209 Base-Backbone interact. energy: -0.042 local terms energy: -159.483266 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -51.943 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -606.024601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.024601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.204115 (E_RNA) where: Base-Base interactions energy: -447.938 where: short stacking energy: -175.596 Base-Backbone interact. energy: -0.001 local terms energy: -158.265489 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -594.411476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.411476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.718234 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.001 local terms energy: -166.395754 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.780 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -591.229830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.229830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.422166 (E_RNA) where: Base-Base interactions energy: -430.267 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.767 local terms energy: -160.388118 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -586.465473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.465473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.104221 (E_RNA) where: Base-Base interactions energy: -438.924 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.002 local terms energy: -148.177410 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -566.089572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.089572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.236872 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -159.990 Base-Backbone interact. energy: 0.332 local terms energy: -143.829241 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -46.837 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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -554.423452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.423452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.665831 (E_RNA) where: Base-Base interactions energy: -413.948 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.066 local terms energy: -140.652150 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -563.666579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.666579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.801782 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.044 local terms energy: -145.859574 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -49.362 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: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -533.237566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.237566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.620482 (E_RNA) where: Base-Base interactions energy: -394.094 where: short stacking energy: -141.687 Base-Backbone interact. energy: -0.002 local terms energy: -139.525042 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -45.236 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: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -549.013839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.013839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.457854 (E_RNA) where: Base-Base interactions energy: -412.609 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.291 local terms energy: -136.557552 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -45.797 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: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -605.243079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.243079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505903 (E_RNA) where: Base-Base interactions energy: -439.741 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.041 local terms energy: -165.724021 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.202 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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -603.352312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.352312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.867489 (E_RNA) where: Base-Base interactions energy: -441.762 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.545 local terms energy: -161.560786 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -602.930698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.930698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.288199 (E_RNA) where: Base-Base interactions energy: -440.961 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.001 local terms energy: -162.326026 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -595.906789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.906789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227407 (E_RNA) where: Base-Base interactions energy: -435.933 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.001 local terms energy: -160.293204 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -575.366464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.366464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929122 (E_RNA) where: Base-Base interactions energy: -420.450 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.000 local terms energy: -155.479265 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -569.393502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.393502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.921369 (E_RNA) where: Base-Base interactions energy: -408.809 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.009 local terms energy: -161.103913 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -569.528526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.528526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.676376 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.044 local terms energy: -143.763317 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -47.265 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: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -558.073537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.073537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.277181 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.002 local terms energy: -134.927881 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -47.041 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: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -548.877043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.877043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.171184 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.003 local terms energy: -132.635065 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -539.985548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.985548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.653369 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.001 local terms energy: -132.898569 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -48.008 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: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -614.104276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.104276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.351591 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -175.020 Base-Backbone interact. energy: -0.002 local terms energy: -169.530322 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -52.374 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: 392 Temperature: 0.950000 Total energy: -603.907246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.907246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.970949 (E_RNA) where: Base-Base interactions energy: -442.915 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.002 local terms energy: -161.053758 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.345 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -594.688769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.003668 (E_RNA) where: Base-Base interactions energy: -437.078 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.002 local terms energy: -157.923994 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.980 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: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -593.863465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.863465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.090009 (E_RNA) where: Base-Base interactions energy: -428.907 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.001 local terms energy: -165.182328 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -51.489 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: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -589.770493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.770493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.160029 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.012 local terms energy: -162.992581 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -576.158357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.158357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.223123 (E_RNA) where: Base-Base interactions energy: -427.331 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.001 local terms energy: -148.890728 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -48.043 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: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -569.673171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.673171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.990315 (E_RNA) where: Base-Base interactions energy: -424.092 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.001 local terms energy: -145.896822 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.840 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: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -556.729208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.729208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.951959 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.018 local terms energy: -139.983140 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -544.148162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.148162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.700025 (E_RNA) where: Base-Base interactions energy: -403.968 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.015 local terms energy: -140.716979 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -47.806 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: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -555.447508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.447508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.865370 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.006 local terms energy: -142.677027 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.573 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -606.198739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.198739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.233147 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -174.475 Base-Backbone interact. energy: -0.123 local terms energy: -164.692929 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -52.717 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: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -599.908758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.908758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.027887 (E_RNA) where: Base-Base interactions energy: -440.686 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.001 local terms energy: -159.341626 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -599.822811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.822811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.065226 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.242 local terms energy: -160.927492 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.938 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: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -590.003586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071298 (E_RNA) where: Base-Base interactions energy: -434.407 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.003 local terms energy: -155.661201 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.695 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: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -582.276595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.551013 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.027 local terms energy: -161.392575 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -584.281154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.281154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.015698 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.241 local terms energy: -160.222490 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -569.066905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.066905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.345134 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.001 local terms energy: -150.912440 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -564.091536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.091536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.452120 (E_RNA) where: Base-Base interactions energy: -410.930 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.165 local terms energy: -153.357445 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -552.577942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.577942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.616082 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.003 local terms energy: -139.389123 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -47.954 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: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -537.587581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.587581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.203616 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.295 local terms energy: -135.571211 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -600.697813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.697813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.787774 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.001 local terms energy: -157.355378 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -47.262 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -602.339641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.339641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724903 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.394 local terms energy: -164.499985 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -49.950 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: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -591.477358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.477358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.942926 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.001 local terms energy: -157.751599 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -588.988093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.988093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.337512 (E_RNA) where: Base-Base interactions energy: -423.160 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.001 local terms energy: -166.176513 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -52.620 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: 394 Temperature: 1.100000 Total energy: -581.339190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.339190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.566017 (E_RNA) where: Base-Base interactions energy: -434.615 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.001 local terms energy: -146.949948 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -51.117 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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -580.868590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.384661 (E_RNA) where: Base-Base interactions energy: -434.276 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.313 local terms energy: -146.795333 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -590.364769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.364769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569723 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.413 local terms energy: -153.784335 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -561.021477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.021477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.723791 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.527 local terms energy: -142.860320 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -49.238 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: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -561.880294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.880294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.120248 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.006 local terms energy: -149.886590 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.176 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -550.471379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.471379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803857 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.591 local terms energy: -134.642482 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -45.679 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: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -618.551286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.551286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.628823 (E_RNA) where: Base-Base interactions energy: -444.043 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.002 local terms energy: -174.583851 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -605.676796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.676796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.886575 (E_RNA) where: Base-Base interactions energy: -449.211 where: short stacking energy: -175.026 Base-Backbone interact. energy: -0.001 local terms energy: -156.674312 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.180 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -589.174224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.174224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297461 (E_RNA) where: Base-Base interactions energy: -430.758 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.004 local terms energy: -158.535164 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -48.968 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: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -597.166105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.166105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.283383 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.001 local terms energy: -159.465047 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -51.163 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: 395 Temperature: 1.100000 Total energy: -587.989390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.989390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387411 (E_RNA) where: Base-Base interactions energy: -433.070 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.000 local terms energy: -155.317172 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -578.121579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.121579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.452350 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.006 local terms energy: -153.512264 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.822 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: 395 Temperature: 1.200000 Total energy: -562.815957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.815957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.895841 (E_RNA) where: Base-Base interactions energy: -418.776 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.009 local terms energy: -144.111102 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -47.423 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: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -559.904949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.904949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.264121 (E_RNA) where: Base-Base interactions energy: -422.263 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.002 local terms energy: -137.999061 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -50.377 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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -555.978476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.978476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.109435 (E_RNA) where: Base-Base interactions energy: -420.243 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.003 local terms energy: -136.864016 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -536.835021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.835021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.793610 (E_RNA) where: Base-Base interactions energy: -391.390 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.073 local terms energy: -147.330098 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -613.748027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.748027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.783096 (E_RNA) where: Base-Base interactions energy: -449.824 where: short stacking energy: -177.260 Base-Backbone interact. energy: -0.001 local terms energy: -163.957895 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -53.204 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -596.475028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.475028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.589936 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.041 local terms energy: -161.598330 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -601.046156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.046156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.492488 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.290 local terms energy: -163.898112 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -586.223673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.223673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.624413 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.122 local terms energy: -157.465947 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -576.399285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.399285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.963607 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.001 local terms energy: -148.543144 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -47.427 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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -582.262482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.416364 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.001 local terms energy: -151.085761 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -51.615 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: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -565.209511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.209511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.609375 (E_RNA) where: Base-Base interactions energy: -407.424 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.014 local terms energy: -158.170873 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -566.462571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.110480 (E_RNA) where: Base-Base interactions energy: -415.300 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.005 local terms energy: -151.806411 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -547.250690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.250690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.466329 (E_RNA) where: Base-Base interactions energy: -416.310 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.008 local terms energy: -131.148772 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -548.840342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.840342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.211226 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.057 local terms energy: -140.096729 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -610.149172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.149172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.314593 (E_RNA) where: Base-Base interactions energy: -449.597 where: short stacking energy: -176.400 Base-Backbone interact. energy: -0.289 local terms energy: -160.428232 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.613 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -612.427521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.427521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.572034 (E_RNA) where: Base-Base interactions energy: -452.820 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.001 local terms energy: -159.750735 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -51.351 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: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -587.444322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.444322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.659348 (E_RNA) where: Base-Base interactions energy: -436.868 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.001 local terms energy: -150.789829 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -47.311 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: 397 Temperature: 1.050000 Total energy: -595.573779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.573779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.707870 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.004 local terms energy: -164.513787 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -52.175 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: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -575.064829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.446808 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.007 local terms energy: -155.388158 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -571.215993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.215993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.750375 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.620 local terms energy: -150.053454 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -575.860097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.860097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.126640 (E_RNA) where: Base-Base interactions energy: -418.599 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.002 local terms energy: -157.525849 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -559.935116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.935116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.284467 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.016 local terms energy: -144.356697 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -563.459813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.459813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816002 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.000 local terms energy: -149.291754 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.075 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: 397 Temperature: 1.350000 Total energy: -547.445323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.677147 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.012 local terms energy: -136.383939 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -50.663 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: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -614.964293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.964293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.377140 (E_RNA) where: Base-Base interactions energy: -445.683 where: short stacking energy: -174.273 Base-Backbone interact. energy: -0.000 local terms energy: -169.693494 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -609.872167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.872167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.915978 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.000 local terms energy: -171.070563 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -52.222 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: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -594.979609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.979609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491507 (E_RNA) where: Base-Base interactions energy: -437.201 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.000 local terms energy: -158.290485 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -591.945947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.945947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.112334 (E_RNA) where: Base-Base interactions energy: -437.725 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.003 local terms energy: -154.384367 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -586.678805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.134248 (E_RNA) where: Base-Base interactions energy: -419.525 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.001 local terms energy: -167.608963 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -50.909 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -566.354143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.354143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.738119 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.009 local terms energy: -142.789586 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -563.320566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.320566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.678120 (E_RNA) where: Base-Base interactions energy: -421.876 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.576 local terms energy: -141.226166 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -49.976 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: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -563.508340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.508340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580034 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.000 local terms energy: -154.681182 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -558.717818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.717818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.480314 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.037 local terms energy: -153.992724 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -47.950 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: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -544.424968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.424968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.973945 (E_RNA) where: Base-Base interactions energy: -403.527 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.239 local terms energy: -141.207620 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -609.687779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.687779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.767436 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.003 local terms energy: -170.642162 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -605.857594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.244546 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.006 local terms energy: -169.772542 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -51.064 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -601.603372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.603372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063168 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.000 local terms energy: -166.129073 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.266 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: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -583.903683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.903683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.193968 (E_RNA) where: Base-Base interactions energy: -425.358 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.105 local terms energy: -158.731511 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -582.037146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.037146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.233640 (E_RNA) where: Base-Base interactions energy: -432.663 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.004 local terms energy: -149.566050 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -47.250 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: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -562.187564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.187564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.419461 (E_RNA) where: Base-Base interactions energy: -407.448 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.010 local terms energy: -154.961414 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.071 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -562.029182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.029182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178699 (E_RNA) where: Base-Base interactions energy: -418.828 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.412 local terms energy: -146.321644 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -571.604959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.604959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.152388 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.001 local terms energy: -146.468803 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -547.608346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.608346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.016605 (E_RNA) where: Base-Base interactions energy: -417.303 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.001 local terms energy: -130.712810 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -10.261 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -554.764534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.764534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422040 (E_RNA) where: Base-Base interactions energy: -411.983 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.001 local terms energy: -143.437864 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -48.703 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: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -616.791619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.791619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.959092 (E_RNA) where: Base-Base interactions energy: -455.313 where: short stacking energy: -175.657 Base-Backbone interact. energy: -0.239 local terms energy: -161.406820 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -51.671 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -599.661659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.661659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201847 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.008 local terms energy: -162.535766 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.591 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: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -594.594536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.798809 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.001 local terms energy: -154.600742 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -50.295 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: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -580.935658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.935658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.369817 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.001 local terms energy: -146.042321 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -49.138 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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -585.213006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.213006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.621570 (E_RNA) where: Base-Base interactions energy: -431.943 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.002 local terms energy: -153.676672 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.446 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -569.094019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.094019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.337379 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.289 local terms energy: -138.782738 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -46.885 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: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -577.001705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.001705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.386366 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.001 local terms energy: -153.036857 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.138 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -561.228732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.228732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.547559 (E_RNA) where: Base-Base interactions energy: -411.344 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.002 local terms energy: -150.676787 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -550.855474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.991351 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.001 local terms energy: -130.052723 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -50.362 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: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -565.698630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.698630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.148460 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.001 local terms energy: -151.552999 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -612.741915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.741915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.123864 (E_RNA) where: Base-Base interactions energy: -442.989 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.001 local terms energy: -170.134093 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -51.424 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: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -602.649969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.649969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.743428 (E_RNA) where: Base-Base interactions energy: -441.631 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.122 local terms energy: -160.990207 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -598.974250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.974250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.365252 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.001 local terms energy: -158.710284 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -587.169404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.169404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440228 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.151 local terms energy: -161.807703 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.995 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: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -582.188238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.188238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.416704 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.002 local terms energy: -152.742111 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -573.664196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.664196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.951914 (E_RNA) where: Base-Base interactions energy: -422.129 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.043 local terms energy: -151.780073 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.073 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: 401 Temperature: 1.200000 Total energy: -567.759838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.759838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.624463 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.007 local terms energy: -147.510372 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -556.975958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.975958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225664 (E_RNA) where: Base-Base interactions energy: -407.124 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.001 local terms energy: -150.589137 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -554.452735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.452735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772563 (E_RNA) where: Base-Base interactions energy: -409.451 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.002 local terms energy: -145.319513 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -554.759790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.759790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.893066 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.156 local terms energy: -147.340869 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -49.470 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: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -613.857696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.857696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.978329 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -173.577 Base-Backbone interact. energy: -0.001 local terms energy: -169.861847 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -618.837176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.837176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.973923 (E_RNA) where: Base-Base interactions energy: -448.839 where: short stacking energy: -178.216 Base-Backbone interact. energy: -0.002 local terms energy: -170.132469 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -594.857627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.857627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.717256 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.001 local terms energy: -163.889259 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.860 (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: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -589.013032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.245050 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.001 local terms energy: -161.248562 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.315 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: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -587.038341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.038341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201141 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.240 local terms energy: -156.061358 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.225 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: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -580.572062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781226 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.001 local terms energy: -155.680798 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -571.529067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.529067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.570959 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.002 local terms energy: -143.725026 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -557.689426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.689426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128828 (E_RNA) where: Base-Base interactions energy: -413.001 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.122 local terms energy: -145.006332 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -560.803958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.803958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.194824 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.001 local terms energy: -139.873588 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -545.622407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.622407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.155227 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -153.638 Base-Backbone interact. energy: -0.006 local terms energy: -146.326466 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -615.981507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.981507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.221019 (E_RNA) where: Base-Base interactions energy: -445.711 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.002 local terms energy: -170.507576 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -594.035364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.035364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.142599 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.003 local terms energy: -161.350895 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -592.874596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084615 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.041 local terms energy: -166.165007 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.011 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: 403 Temperature: 1.050000 Total energy: -587.393234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.393234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.495252 (E_RNA) where: Base-Base interactions energy: -440.735 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.001 local terms energy: -146.759277 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -575.793015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.793015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270109 (E_RNA) where: Base-Base interactions energy: -431.993 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.733 local terms energy: -143.544647 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -571.725583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.725583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.167603 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.003 local terms energy: -151.088139 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -576.308378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.308378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628969 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.002 local terms energy: -152.588155 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -47.159 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -569.808363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.808363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001837 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.001 local terms energy: -145.854116 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.211 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: 403 Temperature: 1.300000 Total energy: -557.939186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.939186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.172156 (E_RNA) where: Base-Base interactions energy: -419.287 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.007 local terms energy: -138.878655 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -556.582995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.582995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.281551 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.001 local terms energy: -144.991477 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -601.706339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.706339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.859182 (E_RNA) where: Base-Base interactions energy: -444.419 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.005 local terms energy: -157.622821 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -608.281518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.281518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.306469 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -173.474 Base-Backbone interact. energy: -0.001 local terms energy: -161.672353 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -49.761 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: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -589.365786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.365786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.695299 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.002 local terms energy: -153.228993 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -581.540023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.540023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111668 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.006 local terms energy: -151.378475 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.747 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: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -580.003433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.003433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.605366 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.001 local terms energy: -146.896874 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -584.048487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.015772 (E_RNA) where: Base-Base interactions energy: -426.037 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.486 local terms energy: -158.492380 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -565.071883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.071883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247594 (E_RNA) where: Base-Base interactions energy: -418.248 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.007 local terms energy: -146.992597 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.601 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: 404 Temperature: 1.250000 Total energy: -572.245294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.526734 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.158 local terms energy: -154.119319 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -551.602004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.602004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.976323 (E_RNA) where: Base-Base interactions energy: -407.926 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.001 local terms energy: -144.810064 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -555.676127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.676127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.007203 (E_RNA) where: Base-Base interactions energy: -411.358 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.008 local terms energy: -144.641197 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -49.259 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: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -606.558492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.558492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.113227 (E_RNA) where: Base-Base interactions energy: -449.611 where: short stacking energy: -176.527 Base-Backbone interact. energy: -0.288 local terms energy: -157.214304 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -48.785 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: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -597.289424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.289424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.467452 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.008 local terms energy: -153.887523 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -48.005 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: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -592.644575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.644575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857238 (E_RNA) where: Base-Base interactions energy: -427.306 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.000 local terms energy: -165.550309 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -589.563601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.563601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.634879 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.002 local terms energy: -160.912079 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -48.655 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -591.343750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.343750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645845 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.001 local terms energy: -154.591105 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -578.225751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.225751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.434646 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.445 local terms energy: -145.019198 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -49.989 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -564.006974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.006974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710348 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.002 local terms energy: -144.717118 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -563.321008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.321008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.435741 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.003 local terms energy: -144.095778 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -563.180692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.620017 (E_RNA) where: Base-Base interactions energy: -411.606 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.043 local terms energy: -151.970569 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -546.664398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.664398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.139240 (E_RNA) where: Base-Base interactions energy: -403.793 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.263 local terms energy: -143.083094 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -41.331 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: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -602.691184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.691184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.831649 (E_RNA) where: Base-Base interactions energy: -440.168 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.000 local terms energy: -162.662995 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.046 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: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -600.153435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.153435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.579746 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.041 local terms energy: -162.334219 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -600.412260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.733010 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.323 local terms energy: -166.785365 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.093 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -576.608022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.608022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.037107 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.006 local terms energy: -152.849357 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.530 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: 406 Temperature: 1.100000 Total energy: -589.996464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.996464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.298829 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.005 local terms energy: -156.333215 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -574.061833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.061833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166536 (E_RNA) where: Base-Base interactions energy: -428.456 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.002 local terms energy: -145.708756 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -568.005284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.005284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.142416 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.003 local terms energy: -150.795560 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.939 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: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -560.790911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.790911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.166988 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.002 local terms energy: -152.813493 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -552.034446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.909250 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.006 local terms energy: -137.277771 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.610 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: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -558.539618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.539618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.196552 (E_RNA) where: Base-Base interactions energy: -420.596 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.002 local terms energy: -138.598024 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -609.392264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.392264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.438147 (E_RNA) where: Base-Base interactions energy: -450.245 where: short stacking energy: -177.456 Base-Backbone interact. energy: -0.009 local terms energy: -159.184018 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -603.496564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.496564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.838259 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.041 local terms energy: -161.909439 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -597.832800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975363 (E_RNA) where: Base-Base interactions energy: -440.318 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.001 local terms energy: -157.656303 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -585.204487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.204487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.364704 (E_RNA) where: Base-Base interactions energy: -433.945 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.005 local terms energy: -152.581920 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -573.052315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.052315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.280878 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.007 local terms energy: -141.985756 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -46.277 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: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -571.439176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.439176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.831490 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.007 local terms energy: -152.092476 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -46.884 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: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -568.611393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891762 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.005 local terms energy: -150.207764 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -567.027527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.027527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732848 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.001 local terms energy: -150.797216 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -47.220 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: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -565.664476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896874 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.014 local terms energy: -145.597813 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -48.650 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: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -545.417403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.417403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.352466 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.651 local terms energy: -137.794514 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -613.383972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.383972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.839672 (E_RNA) where: Base-Base interactions energy: -440.593 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.002 local terms energy: -173.244953 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -50.861 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: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -605.499677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.049735 (E_RNA) where: Base-Base interactions energy: -441.538 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.000 local terms energy: -164.511743 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -605.583670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.583670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.869182 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.046 local terms energy: -165.640009 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -51.848 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: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -588.522926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.815048 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -168.135 Base-Backbone interact. energy: -1.158 local terms energy: -155.908447 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -52.125 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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -581.029052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.029052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.640469 (E_RNA) where: Base-Base interactions energy: -436.769 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.002 local terms energy: -144.977361 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -577.039033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.039033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.229282 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.043 local terms energy: -146.777744 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -563.681197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.681197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.891894 (E_RNA) where: Base-Base interactions energy: -420.905 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.001 local terms energy: -142.986462 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.754 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -571.918037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.918037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.122054 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.003 local terms energy: -146.918032 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -47.539 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: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -558.430364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.430364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.614235 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.001 local terms energy: -139.047048 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -549.964177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.964177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.018152 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.125 local terms energy: -138.475224 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -46.393 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: 409 Temperature: 0.900000 Total energy: -606.734518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.734518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.913707 (E_RNA) where: Base-Base interactions energy: -442.617 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.001 local terms energy: -164.295072 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.393 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: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -605.195592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.195592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.241742 (E_RNA) where: Base-Base interactions energy: -444.826 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.005 local terms energy: -160.411057 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -601.688606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.688606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.920314 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -173.090 Base-Backbone interact. energy: -0.034 local terms energy: -161.796996 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.134 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: 409 Temperature: 1.050000 Total energy: -588.436144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.436144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.773356 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -169.704 Base-Backbone interact. energy: 0.504 local terms energy: -153.345975 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -572.847312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.847312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.157248 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.002 local terms energy: -150.420633 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -45.266 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: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -571.837304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.837304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.295612 (E_RNA) where: Base-Base interactions energy: -427.003 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.001 local terms energy: -145.291664 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -47.356 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: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -559.163362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.163362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379381 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.107 local terms energy: -137.560441 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -566.162449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.162449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.531907 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.005 local terms energy: -145.862841 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.282 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: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -558.266984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.266984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.485886 (E_RNA) where: Base-Base interactions energy: -408.629 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.011 local terms energy: -149.845910 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -552.716490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.716490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.015260 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.011 local terms energy: -135.677693 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -50.190 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: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -605.894541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.894541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.273419 (E_RNA) where: Base-Base interactions energy: -444.125 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.001 local terms energy: -162.147136 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -602.785083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.785083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.184995 (E_RNA) where: Base-Base interactions energy: -441.262 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.001 local terms energy: -161.922528 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -590.303054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.303054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.703137 (E_RNA) where: Base-Base interactions energy: -429.033 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.001 local terms energy: -161.668672 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -48.419 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: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -591.157257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.157257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240084 (E_RNA) where: Base-Base interactions energy: -437.833 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.003 local terms energy: -153.404227 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -566.736060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.736060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.427514 (E_RNA) where: Base-Base interactions energy: -419.116 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.002 local terms energy: -148.309281 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -570.795560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907344 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.005 local terms energy: -160.144039 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -49.265 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -566.311594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.311594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069449 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.123 local terms energy: -146.764337 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -556.192866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.192866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.512128 (E_RNA) where: Base-Base interactions energy: -412.069 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.208 local terms energy: -145.448424 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -545.431858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.431858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.940699 (E_RNA) where: Base-Base interactions energy: -407.842 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.004 local terms energy: -140.033726 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -542.882404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.882404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.598552 (E_RNA) where: Base-Base interactions energy: -400.423 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.029 local terms energy: -143.146225 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.491 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -601.963243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.963243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.244761 (E_RNA) where: Base-Base interactions energy: -444.530 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.569 local terms energy: -157.146080 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -50.319 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -604.297661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.297661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.606447 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.001 local terms energy: -163.151139 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.024 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: 411 Temperature: 1.000000 Total energy: -588.249306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.249306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.366895 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.014 local terms energy: -156.772982 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -589.936660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.936660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.201226 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.000 local terms energy: -157.732803 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -570.954471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.954471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042624 (E_RNA) where: Base-Base interactions energy: -422.001 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.003 local terms energy: -149.038067 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -46.098 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: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -578.142299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.142299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.384219 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.023 local terms energy: -145.176176 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -48.748 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: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -566.063717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.063717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.382997 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.001 local terms energy: -145.865308 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -49.490 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -561.493706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.493706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684434 (E_RNA) where: Base-Base interactions energy: -413.732 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.363 local terms energy: -147.590238 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.001 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: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -554.702722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.702722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.884683 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.609 local terms energy: -141.655712 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -532.035366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.035366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.267696 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -147.536 Base-Backbone interact. energy: -0.241 local terms energy: -134.326715 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -48.173 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: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -608.734334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.734334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.943587 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.010 local terms energy: -164.948786 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.806 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -593.239704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.239704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.329935 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.001 local terms energy: -158.947941 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.662 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: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -590.524930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.795390 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.003 local terms energy: -154.886126 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -49.648 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -589.492088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631542 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.004 local terms energy: -154.844756 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -51.005 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: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -585.074119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.074119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.765206 (E_RNA) where: Base-Base interactions energy: -430.482 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.005 local terms energy: -155.278473 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -569.329601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.843290 (E_RNA) where: Base-Base interactions energy: -422.076 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.001 local terms energy: -147.766240 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -47.269 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: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -567.152610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.152610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406523 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.042 local terms energy: -146.537620 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -571.724192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055474 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.002 local terms energy: -148.290983 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -49.627 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: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -548.903945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.903945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.152166 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.243 local terms energy: -127.357119 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -543.247452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.247452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.378273 (E_RNA) where: Base-Base interactions energy: -412.642 where: short stacking energy: -154.859 Base-Backbone interact. energy: 0.316 local terms energy: -131.052332 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -44.211 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -606.934207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.934207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.173124 (E_RNA) where: Base-Base interactions energy: -444.198 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.001 local terms energy: -162.973548 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -608.775386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.775386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.831392 (E_RNA) where: Base-Base interactions energy: -446.295 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.001 local terms energy: -162.535514 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -597.952328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.952328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.452504 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -174.018 Base-Backbone interact. energy: -0.122 local terms energy: -163.669760 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -589.420940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.420940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.161589 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.002 local terms energy: -154.966833 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -578.813457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.813457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030004 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.005 local terms energy: -147.428259 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -573.066993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.066993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.292404 (E_RNA) where: Base-Base interactions energy: -433.051 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.023 local terms energy: -140.219070 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -48.647 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: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -563.337229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.337229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.858295 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.004 local terms energy: -149.175062 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -558.887561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.887561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.195497 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.003 local terms energy: -148.600882 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -560.495513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.495513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.897896 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -161.972 Base-Backbone interact. energy: 0.456 local terms energy: -140.229502 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -50.428 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: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -541.541463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.541463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.847672 (E_RNA) where: Base-Base interactions energy: -403.393 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.005 local terms energy: -138.449959 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -601.571369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.571369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.732256 (E_RNA) where: Base-Base interactions energy: -442.938 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.001 local terms energy: -158.793721 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.847 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: 414 Temperature: 0.950000 Total energy: -604.801125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.801125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.137959 (E_RNA) where: Base-Base interactions energy: -433.626 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.001 local terms energy: -171.802482 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -590.986789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.986789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.595118 (E_RNA) where: Base-Base interactions energy: -430.678 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.174 local terms energy: -160.743288 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -590.309496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521866 (E_RNA) where: Base-Base interactions energy: -431.818 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.001 local terms energy: -158.703284 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -592.222437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.222437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.547885 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.001 local terms energy: -160.361850 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -50.642 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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -584.211776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.211776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.854421 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.002 local terms energy: -152.490912 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -572.742953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.742953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.169473 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.160 local terms energy: -148.608305 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -577.824478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.824478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.246278 (E_RNA) where: Base-Base interactions energy: -421.480 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.016 local terms energy: -156.750056 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.484 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: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -557.316087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.316087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.228498 (E_RNA) where: Base-Base interactions energy: -414.066 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.005 local terms energy: -144.156942 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -46.866 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: 414 Temperature: 1.350000 Total energy: -554.718651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.718651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102034 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.013 local terms energy: -136.738149 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -603.533709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.533709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.705846 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.000 local terms energy: -160.726237 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -51.033 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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -602.386936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.663379 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -168.697 Base-Backbone interact. energy: -0.001 local terms energy: -161.757575 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -603.134321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.134321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.358882 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -170.058 Base-Backbone interact. energy: -0.001 local terms energy: -165.549068 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -595.159161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.159161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.379193 (E_RNA) where: Base-Base interactions energy: -436.201 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.001 local terms energy: -159.177206 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -583.916148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.151766 (E_RNA) where: Base-Base interactions energy: -424.601 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.001 local terms energy: -159.549035 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -50.579 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: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -580.736205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.736205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.367284 (E_RNA) where: Base-Base interactions energy: -418.637 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.043 local terms energy: -162.687058 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -568.826640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.826640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.189478 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.006 local terms energy: -140.215021 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -47.700 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: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -555.380851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.380851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.350750 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.001 local terms energy: -148.816609 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -568.309597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.309597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585892 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.003 local terms energy: -151.899841 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -50.223 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: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -551.637728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.637728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.570299 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.109 local terms energy: -151.871049 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -601.498346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.498346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.530336 (E_RNA) where: Base-Base interactions energy: -440.805 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.004 local terms energy: -160.720889 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -601.809907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.837106 (E_RNA) where: Base-Base interactions energy: -447.243 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.001 local terms energy: -154.593779 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -596.296568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.296568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.372884 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.291 local terms energy: -164.213004 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -48.602 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: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -591.972928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.972928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502946 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -171.655 Base-Backbone interact. energy: 0.141 local terms energy: -155.218514 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -582.552527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941804 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.257 local terms energy: -153.187544 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -582.121858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293170 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.001 local terms energy: -153.826258 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -570.425503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.425503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.027187 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.002 local terms energy: -149.818163 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -567.413929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.413929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.475071 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.001 local terms energy: -146.286570 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -557.491871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.491871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.385285 (E_RNA) where: Base-Base interactions energy: -413.455 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.002 local terms energy: -144.928602 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -47.576 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: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -556.208972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.208972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.536424 (E_RNA) where: Base-Base interactions energy: -418.964 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.001 local terms energy: -137.571514 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -600.502943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.502943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.875098 (E_RNA) where: Base-Base interactions energy: -444.227 where: short stacking energy: -172.632 Base-Backbone interact. energy: -0.041 local terms energy: -156.606307 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.973 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: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -594.781413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.781413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.830685 (E_RNA) where: Base-Base interactions energy: -446.429 where: short stacking energy: -174.232 Base-Backbone interact. energy: -0.001 local terms energy: -148.400635 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -47.652 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: 417 Temperature: 1.000000 Total energy: -588.093863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.093863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.236081 (E_RNA) where: Base-Base interactions energy: -427.947 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.005 local terms energy: -160.284999 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -592.585130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.873506 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.001 local terms energy: -159.884173 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -52.621 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: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -577.953553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.953553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.480997 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.009 local terms energy: -157.483007 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -567.897300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.897300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.278832 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.007 local terms energy: -143.998632 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.382 (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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -564.626213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.626213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.122006 (E_RNA) where: Base-Base interactions energy: -416.786 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.004 local terms energy: -149.183416 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -559.196545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.196545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.368143 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.243 local terms energy: -144.605766 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -48.349 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: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -556.199849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.199849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.456269 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -152.018 Base-Backbone interact. energy: -0.048 local terms energy: -144.494828 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -540.868586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.868586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.149311 (E_RNA) where: Base-Base interactions energy: -404.736 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.004 local terms energy: -136.409767 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -50.933 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: 418 Temperature: 0.900000 Total energy: -610.089971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.089971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.361823 (E_RNA) where: Base-Base interactions energy: -442.322 where: short stacking energy: -176.924 Base-Backbone interact. energy: -0.001 local terms energy: -168.038657 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -601.090717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.280025 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.004 local terms energy: -160.429939 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -590.631315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.631315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.662027 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.157 local terms energy: -162.769714 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -593.267469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.924962 (E_RNA) where: Base-Base interactions energy: -430.274 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.122 local terms energy: -163.529186 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -579.507165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.507165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.707213 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -166.732 Base-Backbone interact. energy: 1.097 local terms energy: -143.331611 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -574.515787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.515787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801826 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.007 local terms energy: -156.963472 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.912 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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -560.060321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.060321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.329714 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.002 local terms energy: -141.726239 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -556.775173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.775173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887517 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -163.194 Base-Backbone interact. energy: 0.106 local terms energy: -139.599357 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -47.310 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -540.189017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.189017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.860297 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.017 local terms energy: -140.502948 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -47.676 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: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -538.855503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.855503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.147411 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.045 local terms energy: -134.203676 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -616.110741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.110741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.380860 (E_RNA) where: Base-Base interactions energy: -444.753 where: short stacking energy: -175.984 Base-Backbone interact. energy: -0.001 local terms energy: -171.626431 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -51.634 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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -605.753424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.753424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.928154 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.001 local terms energy: -163.327525 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -590.138407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688904 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.001 local terms energy: -157.218343 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -594.273597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628426 (E_RNA) where: Base-Base interactions energy: -432.537 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.288 local terms energy: -163.718743 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -586.678373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.962496 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.004 local terms energy: -147.847344 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -573.505914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.505914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.714472 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.012 local terms energy: -151.033084 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.681 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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -558.764143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.057897 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.005 local terms energy: -142.035635 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -48.358 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: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -554.867062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.867062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.009490 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.005 local terms energy: -130.111749 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -565.112263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.112263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.531001 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.010 local terms energy: -144.939001 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -550.436117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.436117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.945329 (E_RNA) where: Base-Base interactions energy: -405.395 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.002 local terms energy: -145.548115 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -617.410658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.410658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.490767 (E_RNA) where: Base-Base interactions energy: -448.982 where: short stacking energy: -173.995 Base-Backbone interact. energy: -0.001 local terms energy: -168.507783 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -608.267031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.267031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.484351 (E_RNA) where: Base-Base interactions energy: -440.693 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.157 local terms energy: -168.109505 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -596.716100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.716100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072398 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.241 local terms energy: -172.464223 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -576.529738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.724609 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.002 local terms energy: -145.832127 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -49.356 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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -574.002022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.002022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.433040 (E_RNA) where: Base-Base interactions energy: -416.335 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.002 local terms energy: -158.096412 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -566.738295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.738295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.013051 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.045 local terms energy: -141.995478 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.347 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: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -565.647543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.170766 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.003 local terms energy: -151.104276 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -556.905327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.983160 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.609 local terms energy: -145.449202 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -555.037371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.037371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.433679 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.008 local terms energy: -152.374300 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -552.494221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.494221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.151637 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.397 local terms energy: -157.077624 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -609.826432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.826432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.131187 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -175.082 Base-Backbone interact. energy: -0.000 local terms energy: -168.214877 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -603.123153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.123153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.254982 (E_RNA) where: Base-Base interactions energy: -444.371 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.001 local terms energy: -158.883414 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -595.446574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.446574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.541410 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.001 local terms energy: -158.854783 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -575.384259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.384259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.682654 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -163.576 Base-Backbone interact. energy: 0.096 local terms energy: -144.631703 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -49.619 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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -573.281635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.281635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.459992 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.679 local terms energy: -146.668636 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -574.473751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211951 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.020 local terms energy: -147.550307 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -47.407 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -564.090335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.090335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.707119 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.012 local terms energy: -145.111064 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -554.182370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.182370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772335 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -146.945 Base-Backbone interact. energy: -0.002 local terms energy: -157.961316 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -48.299 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: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -554.089151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.089151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.526930 (E_RNA) where: Base-Base interactions energy: -410.042 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.001 local terms energy: -144.483453 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -537.730971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.730971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.080760 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.001 local terms energy: -142.414581 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -46.413 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: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -611.913241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.913241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.030447 (E_RNA) where: Base-Base interactions energy: -448.140 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.000 local terms energy: -163.889969 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.733 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: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -604.473226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.473226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.809806 (E_RNA) where: Base-Base interactions energy: -437.916 where: short stacking energy: -174.805 Base-Backbone interact. energy: -0.283 local terms energy: -166.610195 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -52.669 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -600.154347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.154347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.307228 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.010 local terms energy: -162.394131 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -589.616271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.616271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.786020 (E_RNA) where: Base-Base interactions energy: -429.448 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.003 local terms energy: -160.334649 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -50.761 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: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -575.169568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.281045 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.083 local terms energy: -144.962208 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -573.142539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563029 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.002 local terms energy: -151.912504 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -566.756297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.756297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.107533 (E_RNA) where: Base-Base interactions energy: -417.645 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.024 local terms energy: -149.438209 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -556.898032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.898032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.455686 (E_RNA) where: Base-Base interactions energy: -405.652 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.001 local terms energy: -151.802567 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -46.126 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: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -550.681658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.681658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.112630 (E_RNA) where: Base-Base interactions energy: -409.628 where: short stacking energy: -147.503 Base-Backbone interact. energy: -0.003 local terms energy: -141.482313 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -543.723448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.723448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.100925 (E_RNA) where: Base-Base interactions energy: -409.859 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.001 local terms energy: -134.241356 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -48.945 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: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -611.349982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.349982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.672586 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.004 local terms energy: -172.637922 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.140 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -606.449284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.449284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.557901 (E_RNA) where: Base-Base interactions energy: -441.731 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.001 local terms energy: -164.825733 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -51.156 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -592.356878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.551404 (E_RNA) where: Base-Base interactions energy: -433.598 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.001 local terms energy: -158.952058 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -51.098 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -587.687101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.687101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.850999 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.001 local terms energy: -147.142125 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -573.796015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.796015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.079917 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.001 local terms energy: -151.943387 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -569.957029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.529409 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.044 local terms energy: -149.432876 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -565.967721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.967721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.255048 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.589 local terms energy: -153.502983 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -48.788 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -552.931203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.931203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976834 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.007 local terms energy: -141.051977 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -45.961 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: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -549.702233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.702233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.854512 (E_RNA) where: Base-Base interactions energy: -412.109 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.008 local terms energy: -137.737959 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -536.688095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.050768 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.290 local terms energy: -126.400424 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -611.439946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.439946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.540077 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.001 local terms energy: -169.952219 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -52.659 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: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -598.907186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.907186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.026426 (E_RNA) where: Base-Base interactions energy: -446.799 where: short stacking energy: -175.841 Base-Backbone interact. energy: -0.000 local terms energy: -152.227228 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -47.194 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: 424 Temperature: 1.000000 Total energy: -591.015120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444979 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.298 local terms energy: -161.044419 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.391 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: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -587.655087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.655087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969699 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.003 local terms energy: -155.562463 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -569.509130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.509130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.803779 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.008 local terms energy: -157.732735 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -583.107110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.107110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404964 (E_RNA) where: Base-Base interactions energy: -424.599 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.001 local terms energy: -158.805159 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.258 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -573.741807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.741807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.924454 (E_RNA) where: Base-Base interactions energy: -422.502 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.011 local terms energy: -151.411786 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -553.675612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.675612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.854905 (E_RNA) where: Base-Base interactions energy: -418.868 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.003 local terms energy: -134.984246 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -546.993368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.993368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.331750 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.168 local terms energy: -132.312513 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -45.029 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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -543.723557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.723557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.164424 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.123 local terms energy: -145.423448 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -46.362 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: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -608.157699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.157699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.482424 (E_RNA) where: Base-Base interactions energy: -441.476 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.006 local terms energy: -166.999544 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -602.247177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.247177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.313849 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.000 local terms energy: -167.281191 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -596.624788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.942777 (E_RNA) where: Base-Base interactions energy: -436.700 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.002 local terms energy: -160.241488 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.454 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: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -588.192211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.792877 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.003 local terms energy: -157.782808 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -580.491109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.491109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.808250 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.015 local terms energy: -149.424168 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -47.999 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: 425 Temperature: 1.150000 Total energy: -580.030374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.030374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512069 (E_RNA) where: Base-Base interactions energy: -434.229 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.001 local terms energy: -146.281818 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -51.159 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: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -573.174518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.174518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.905587 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.001 local terms energy: -153.239331 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -48.998 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: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -554.059576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.635742 (E_RNA) where: Base-Base interactions energy: -408.085 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.001 local terms energy: -146.550422 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -46.726 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: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -556.200158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.200158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.807430 (E_RNA) where: Base-Base interactions energy: -415.950 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.001 local terms energy: -140.856919 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -44.339 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: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -540.508368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.508368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.884515 (E_RNA) where: Base-Base interactions energy: -399.896 where: short stacking energy: -145.204 Base-Backbone interact. energy: -0.003 local terms energy: -140.985650 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -615.996590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.996590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.193317 (E_RNA) where: Base-Base interactions energy: -444.641 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.000 local terms energy: -171.552377 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -602.375231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.375231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.457672 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.017 local terms energy: -162.172697 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -595.504831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.920928 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.002 local terms energy: -158.782121 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.637 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: 426 Temperature: 1.050000 Total energy: -594.850536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.850536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.980177 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.002 local terms energy: -162.204003 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -586.320749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.320749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.605772 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.290 local terms energy: -159.365203 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -48.861 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: 426 Temperature: 1.150000 Total energy: -583.797667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.797667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.547798 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.123 local terms energy: -163.481271 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.561 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: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -555.962806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.962806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.128534 (E_RNA) where: Base-Base interactions energy: -411.659 where: short stacking energy: -155.297 Base-Backbone interact. energy: 0.193 local terms energy: -144.661672 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -571.748991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.748991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.915065 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.005 local terms energy: -150.549848 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -49.236 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: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -549.275216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.275216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.916534 (E_RNA) where: Base-Base interactions energy: -415.674 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.002 local terms energy: -134.240817 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -524.945423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.945423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.787319 (E_RNA) where: Base-Base interactions energy: -382.485 where: short stacking energy: -142.681 Base-Backbone interact. energy: -0.001 local terms energy: -143.301001 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -45.438 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -606.027319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.027319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.231575 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.006 local terms energy: -163.861107 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -611.849937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.849937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.000828 (E_RNA) where: Base-Base interactions energy: -451.312 where: short stacking energy: -173.709 Base-Backbone interact. energy: -0.001 local terms energy: -160.687999 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -596.889348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.889348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.288106 (E_RNA) where: Base-Base interactions energy: -435.342 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.003 local terms energy: -162.538292 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -593.331945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.331945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.400558 (E_RNA) where: Base-Base interactions energy: -441.191 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.000 local terms energy: -152.209501 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -575.689120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.994198 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.000 local terms energy: -159.580010 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -581.744889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.744889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914288 (E_RNA) where: Base-Base interactions energy: -425.203 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.001 local terms energy: -156.709973 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -560.604960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.604960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.669239 (E_RNA) where: Base-Base interactions energy: -410.342 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.403 local terms energy: -149.924502 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -48.521 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -549.076111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.076111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.302335 (E_RNA) where: Base-Base interactions energy: -402.413 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.001 local terms energy: -146.888668 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -47.316 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: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -560.506128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.506128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.767620 (E_RNA) where: Base-Base interactions energy: -415.265 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.000 local terms energy: -145.502586 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -48.937 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -541.617387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.617387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.445380 (E_RNA) where: Base-Base interactions energy: -411.494 where: short stacking energy: -159.869 Base-Backbone interact. energy: 0.679 local terms energy: -131.630437 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -609.956219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.956219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.187995 (E_RNA) where: Base-Base interactions energy: -446.713 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.004 local terms energy: -163.470398 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -51.294 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: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -602.631934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.631934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.988954 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.002 local terms energy: -163.802537 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -51.614 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: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -597.679570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.679570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.846681 (E_RNA) where: Base-Base interactions energy: -440.833 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.280 local terms energy: -156.733806 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.160 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -589.655133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.820037 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.002 local terms energy: -155.328082 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -588.944062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.944062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431478 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.005 local terms energy: -156.008414 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -569.239120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.239120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.739011 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.021 local terms energy: -146.887027 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -558.269672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.269672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.486763 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.087 local terms energy: -132.975922 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -558.595929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.595929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.827419 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.042 local terms energy: -137.223316 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -549.002803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.002803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.646504 (E_RNA) where: Base-Base interactions energy: -405.879 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.156 local terms energy: -143.611511 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -48.928 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: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -554.255861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.255861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.635015 (E_RNA) where: Base-Base interactions energy: -404.988 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.157 local terms energy: -149.489741 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -607.628441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.628441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.669501 (E_RNA) where: Base-Base interactions energy: -442.957 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.002 local terms energy: -164.710238 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -607.801650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.801650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.827043 (E_RNA) where: Base-Base interactions energy: -447.059 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.023 local terms energy: -160.744862 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.453 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: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -593.380834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.380834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.659006 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.158 local terms energy: -168.952093 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -585.906109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.906109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830804 (E_RNA) where: Base-Base interactions energy: -436.518 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.020 local terms energy: -150.293246 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -581.823039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.823039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.085720 (E_RNA) where: Base-Base interactions energy: -429.970 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.003 local terms energy: -152.113044 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -564.649795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.649795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.170056 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.001 local terms energy: -143.903616 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -46.897 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: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -559.992748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.992748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.156635 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -161.631 Base-Backbone interact. energy: 0.424 local terms energy: -136.823522 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -47.871 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: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -550.792990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.792990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.214621 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.054 local terms energy: -145.985294 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -50.329 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: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -552.855356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.855356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.108571 (E_RNA) where: Base-Base interactions energy: -413.995 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.009 local terms energy: -139.104519 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -47.083 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: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -547.821690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.821690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.714286 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.004 local terms energy: -143.738900 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -601.124431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.124431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.338473 (E_RNA) where: Base-Base interactions energy: -444.516 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.003 local terms energy: -156.819702 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -50.053 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: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -602.196239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.196239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516212 (E_RNA) where: Base-Base interactions energy: -433.349 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.014 local terms energy: -169.152687 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -49.293 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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -608.289666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.289666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.346875 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.289 local terms energy: -169.836932 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -590.964768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.964768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.519627 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.217 local terms energy: -155.725721 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -584.572205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.572205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.657125 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.001 local terms energy: -161.696690 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -48.610 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: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -567.927542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.927542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.178261 (E_RNA) where: Base-Base interactions energy: -415.198 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.001 local terms energy: -152.980232 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.715 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: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -566.021368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.021368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.557246 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.001 local terms energy: -146.316186 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -45.763 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -565.052241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.787162 (E_RNA) where: Base-Base interactions energy: -421.411 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.002 local terms energy: -144.374542 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -46.155 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -560.360341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.360341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.937378 (E_RNA) where: Base-Base interactions energy: -406.673 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.068 local terms energy: -154.196926 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -552.496271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.496271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.794683 (E_RNA) where: Base-Base interactions energy: -413.723 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.008 local terms energy: -139.063682 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -608.039254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.039254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.208098 (E_RNA) where: Base-Base interactions energy: -445.864 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.000 local terms energy: -162.344275 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.596 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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -601.538294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.538294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.834913 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.001 local terms energy: -161.702422 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -50.303 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -600.128336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.128336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.463514 (E_RNA) where: Base-Base interactions energy: -433.183 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.411 local terms energy: -166.869487 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -47.919 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: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -589.537333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.537333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.659137 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.001 local terms energy: -163.124559 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -585.271998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.271998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.426997 (E_RNA) where: Base-Base interactions energy: -433.136 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.003 local terms energy: -152.288203 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -578.697512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.697512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.958477 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.012 local terms energy: -156.328557 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.919 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: 431 Temperature: 1.200000 Total energy: -568.713405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.713405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.761428 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.002 local terms energy: -138.278406 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -49.148 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: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -560.830125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.830125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.358620 (E_RNA) where: Base-Base interactions energy: -411.832 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.002 local terms energy: -149.524894 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -51.801 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: 431 Temperature: 1.300000 Total energy: -550.353179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.353179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084186 (E_RNA) where: Base-Base interactions energy: -408.104 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.212 local terms energy: -142.768762 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -542.113018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.113018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.463041 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.009 local terms energy: -129.873439 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -45.173 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: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -603.512481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.512481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.876707 (E_RNA) where: Base-Base interactions energy: -430.790 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.001 local terms energy: -173.086472 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -601.099958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.412046 (E_RNA) where: Base-Base interactions energy: -445.317 where: short stacking energy: -175.211 Base-Backbone interact. energy: -0.000 local terms energy: -156.094310 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -601.295459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.295459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.398834 (E_RNA) where: Base-Base interactions energy: -445.917 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.001 local terms energy: -155.480968 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.558 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: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -596.030690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.327557 (E_RNA) where: Base-Base interactions energy: -432.078 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.000 local terms energy: -164.249634 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -47.983 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: 432 Temperature: 1.100000 Total energy: -579.590328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.590328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.114175 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.082 local terms energy: -157.053465 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -573.374389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.374389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.120560 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.002 local terms energy: -152.714063 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -579.581760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.581760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.137591 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.044 local terms energy: -162.345316 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -50.525 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -544.485751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.485751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.718777 (E_RNA) where: Base-Base interactions energy: -397.068 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.001 local terms energy: -147.650528 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -45.452 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: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -552.334139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.334139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.843752 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.294 local terms energy: -142.474189 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -46.451 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: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -545.037228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.037228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.530337 (E_RNA) where: Base-Base interactions energy: -411.333 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.010 local terms energy: -134.187445 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -48.713 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: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -604.038382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.038382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.289950 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.001 local terms energy: -162.941343 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -596.137116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.137116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.438176 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.001 local terms energy: -161.301615 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -590.455957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.455957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.616932 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.042 local terms energy: -156.070762 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -47.407 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -588.257887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.321939 (E_RNA) where: Base-Base interactions energy: -430.182 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.000 local terms energy: -159.077527 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -576.497888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017278 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.017 local terms energy: -155.439459 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -587.204249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.204249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.611284 (E_RNA) where: Base-Base interactions energy: -416.981 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.001 local terms energy: -170.628572 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -572.688929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.688929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.063703 (E_RNA) where: Base-Base interactions energy: -425.069 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.001 local terms energy: -148.368059 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -575.125516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.481618 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.001 local terms energy: -157.155790 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.277 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -550.167899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.167899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.509196 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.001 local terms energy: -149.969359 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -552.453143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.453143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.853290 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.000 local terms energy: -143.708407 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -612.278146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.278146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.361802 (E_RNA) where: Base-Base interactions energy: -447.015 where: short stacking energy: -176.371 Base-Backbone interact. energy: -0.002 local terms energy: -165.344477 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -601.575665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.575665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.772484 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.001 local terms energy: -164.583442 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -51.191 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: 434 Temperature: 1.000000 Total energy: -601.188725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.188725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.463141 (E_RNA) where: Base-Base interactions energy: -439.936 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.249 local terms energy: -161.277969 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -51.446 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: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -595.136360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.136360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.502209 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.575 local terms energy: -154.797585 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -583.275925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.275925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.010066 (E_RNA) where: Base-Base interactions energy: -415.475 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.002 local terms energy: -168.533505 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -575.045094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.045094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.229336 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.010 local terms energy: -150.810237 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -568.147212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.147212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.760804 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.289 local terms energy: -145.276154 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -568.018325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.018325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.128362 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.001 local terms energy: -143.664033 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.341 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -542.062064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.062064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.184883 (E_RNA) where: Base-Base interactions energy: -415.876 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.004 local terms energy: -126.304736 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -45.734 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: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -553.355097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.355097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.940586 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.005 local terms energy: -135.436299 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -10.152 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -598.818162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.818162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.267975 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.001 local terms energy: -160.589733 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -599.459524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.459524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.987624 (E_RNA) where: Base-Base interactions energy: -442.760 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.001 local terms energy: -157.226780 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -597.062735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.062735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282898 (E_RNA) where: Base-Base interactions energy: -435.719 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.042 local terms energy: -161.522107 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -51.498 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: 435 Temperature: 1.050000 Total energy: -595.683091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.683091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771866 (E_RNA) where: Base-Base interactions energy: -447.192 where: short stacking energy: -177.936 Base-Backbone interact. energy: -0.001 local terms energy: -148.579293 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.318 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -579.394293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.394293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.116973 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.002 local terms energy: -153.113724 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -573.117870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.117870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.677956 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.002 local terms energy: -144.109550 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -566.100727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.100727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.311398 (E_RNA) where: Base-Base interactions energy: -418.962 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.345 local terms energy: -147.004315 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -47.465 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: 435 Temperature: 1.250000 Total energy: -568.793582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.793582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.456327 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.291 local terms energy: -143.331639 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -553.709099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.709099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.141324 (E_RNA) where: Base-Base interactions energy: -413.011 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.002 local terms energy: -141.128308 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -519.475700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.475700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.962655 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.038 local terms energy: -125.707067 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -9.188 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -608.932666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.932666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.095558 (E_RNA) where: Base-Base interactions energy: -443.849 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.002 local terms energy: -165.244380 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -597.952796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.952796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.051376 (E_RNA) where: Base-Base interactions energy: -441.897 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.018 local terms energy: -156.136977 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.504 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: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -600.373440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.513683 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.001 local terms energy: -162.454722 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.266 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: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -588.023122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.023122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.106586 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.000 local terms energy: -152.276170 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -589.773248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.773248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923201 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.009 local terms energy: -155.504515 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -577.764719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.764719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.283150 (E_RNA) where: Base-Base interactions energy: -425.572 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.002 local terms energy: -152.709563 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -50.021 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: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -568.077870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.077870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.291298 (E_RNA) where: Base-Base interactions energy: -420.402 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.011 local terms energy: -147.877772 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -541.639255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.639255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.074463 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.003 local terms energy: -126.107674 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -549.457595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.457595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.968068 (E_RNA) where: Base-Base interactions energy: -408.419 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.001 local terms energy: -141.548250 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -44.307 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: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -535.620329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.620329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.107909 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.239 local terms energy: -132.490479 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -612.738323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.738323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.888889 (E_RNA) where: Base-Base interactions energy: -444.702 where: short stacking energy: -175.212 Base-Backbone interact. energy: -0.000 local terms energy: -168.186737 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -50.458 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: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -600.090394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.090394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.183439 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.156 local terms energy: -170.996057 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -587.814051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120584 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.001 local terms energy: -148.586562 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -48.192 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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -582.092246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.092246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433360 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.001 local terms energy: -149.003715 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -579.538821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.538821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.716960 (E_RNA) where: Base-Base interactions energy: -419.926 where: short stacking energy: -160.131 Base-Backbone interact. energy: 1.134 local terms energy: -160.925509 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -51.429 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: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -577.299199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.299199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654210 (E_RNA) where: Base-Base interactions energy: -426.409 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.031 local terms energy: -151.214372 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.783 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: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -569.388771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.388771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.933213 (E_RNA) where: Base-Base interactions energy: -420.583 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.003 local terms energy: -149.347041 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -48.935 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: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -560.244587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.244587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.694749 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.001 local terms energy: -137.671448 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -534.186124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.616251 (E_RNA) where: Base-Base interactions energy: -399.237 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.031 local terms energy: -135.348127 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -535.026689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.026689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.792635 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.005 local terms energy: -126.321163 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -608.706735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.706735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.062566 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.002 local terms energy: -167.799804 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -599.145626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.145626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.668645 (E_RNA) where: Base-Base interactions energy: -439.339 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.001 local terms energy: -160.328706 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -48.568 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -586.709361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.709361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793134 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.239 local terms energy: -154.682382 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -578.645187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.645187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.932098 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.158 local terms energy: -147.986571 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -46.820 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: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -581.034066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.034066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.097406 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.003 local terms energy: -152.617876 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.203 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: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -587.887965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.887965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.292784 (E_RNA) where: Base-Base interactions energy: -425.491 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.001 local terms energy: -162.800753 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -563.320226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.320226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507363 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.001 local terms energy: -144.667488 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -46.433 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: 438 Temperature: 1.250000 Total energy: -563.911340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.911340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.389364 (E_RNA) where: Base-Base interactions energy: -407.589 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.036 local terms energy: -156.763736 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -521.139214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.139214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.434562 (E_RNA) where: Base-Base interactions energy: -397.894 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.005 local terms energy: -123.534983 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -535.999757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.999757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.514014 (E_RNA) where: Base-Base interactions energy: -395.136 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.012 local terms energy: -141.365771 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -47.796 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -620.425457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.425457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.642629 (E_RNA) where: Base-Base interactions energy: -445.423 where: short stacking energy: -177.317 Base-Backbone interact. energy: -0.001 local terms energy: -175.218244 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -603.264254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.264254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.415789 (E_RNA) where: Base-Base interactions energy: -441.620 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.002 local terms energy: -161.793725 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -599.639046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.639046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736812 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.005 local terms energy: -164.952202 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -50.949 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: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -585.408113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.408113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.521185 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.001 local terms energy: -158.176342 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -48.073 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -583.099594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.099594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.426626 (E_RNA) where: Base-Base interactions energy: -423.367 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.110 local terms energy: -159.950457 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -578.146423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.146423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247959 (E_RNA) where: Base-Base interactions energy: -426.767 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.000 local terms energy: -151.480688 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -568.775501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.775501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.959709 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.048 local terms energy: -143.244756 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -560.640708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.640708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.094939 (E_RNA) where: Base-Base interactions energy: -416.424 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.002 local terms energy: -144.669422 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -48.727 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: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -554.222932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.222932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.673365 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.002 local terms energy: -141.937692 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.746 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -544.136110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.136110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.425142 (E_RNA) where: Base-Base interactions energy: -412.119 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.001 local terms energy: -132.304867 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -47.269 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -606.698968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.698968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.010590 (E_RNA) where: Base-Base interactions energy: -437.199 where: short stacking energy: -174.241 Base-Backbone interact. energy: -0.001 local terms energy: -169.810362 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -614.349689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.349689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.597757 (E_RNA) where: Base-Base interactions energy: -448.903 where: short stacking energy: -175.861 Base-Backbone interact. energy: -0.001 local terms energy: -165.694311 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -52.205 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -600.080986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.080986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.192708 (E_RNA) where: Base-Base interactions energy: -434.574 where: short stacking energy: -172.683 Base-Backbone interact. energy: -0.593 local terms energy: -165.025046 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.625 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: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -586.433287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.433287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.646082 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.042 local terms energy: -149.029714 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -46.408 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: 440 Temperature: 1.100000 Total energy: -588.672697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.672697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391457 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.000 local terms energy: -160.256399 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -580.653279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.653279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090947 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.290 local terms energy: -151.809050 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -566.137774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.137774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.337900 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.000 local terms energy: -150.253873 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -560.919384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.919384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.664445 (E_RNA) where: Base-Base interactions energy: -402.789 where: short stacking energy: -153.902 Base-Backbone interact. energy: 0.085 local terms energy: -158.960378 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -48.859 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -558.799486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.799486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.022828 (E_RNA) where: Base-Base interactions energy: -403.291 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.042 local terms energy: -155.689588 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.580 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: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -541.414759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.414759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.169974 (E_RNA) where: Base-Base interactions energy: -406.892 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.003 local terms energy: -135.274901 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -615.131109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.131109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.316848 (E_RNA) where: Base-Base interactions energy: -449.845 where: short stacking energy: -175.018 Base-Backbone interact. energy: -0.000 local terms energy: -165.471828 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.456 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: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -603.656360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.656360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.399514 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -174.729 Base-Backbone interact. energy: -0.001 local terms energy: -161.197353 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -590.091609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.182890 (E_RNA) where: Base-Base interactions energy: -434.672 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.044 local terms energy: -155.466776 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.220 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: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -589.959989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.959989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.146708 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.001 local terms energy: -155.215520 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -580.392913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938452 (E_RNA) where: Base-Base interactions energy: -424.278 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.001 local terms energy: -156.659410 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -585.959718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.959718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216862 (E_RNA) where: Base-Base interactions energy: -419.832 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.000 local terms energy: -166.383928 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.077 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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -573.651868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.651868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909599 (E_RNA) where: Base-Base interactions energy: -422.042 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.010 local terms energy: -151.857694 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -46.747 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: 441 Temperature: 1.250000 Total energy: -558.193067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.193067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.798968 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.004 local terms energy: -143.063572 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.175 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -552.194191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.194191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.461918 (E_RNA) where: Base-Base interactions energy: -404.812 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.003 local terms energy: -147.645967 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.364 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -534.517405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.517405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.238429 (E_RNA) where: Base-Base interactions energy: -411.422 where: short stacking energy: -157.889 Base-Backbone interact. energy: 0.216 local terms energy: -124.032854 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -610.684212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.684212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.983106 (E_RNA) where: Base-Base interactions energy: -448.580 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.001 local terms energy: -162.402297 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -604.049601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.049601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.143061 (E_RNA) where: Base-Base interactions energy: -442.400 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.001 local terms energy: -161.741526 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -595.752433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.752433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.850852 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.001 local terms energy: -158.297558 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -602.537929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.537929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.650600 (E_RNA) where: Base-Base interactions energy: -445.411 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.009 local terms energy: -157.229722 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -583.723341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.723341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.171909 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.001 local terms energy: -149.902058 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -48.170 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -573.514621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.812696 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.059 local terms energy: -151.001233 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -50.720 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: 442 Temperature: 1.200000 Total energy: -569.892473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.892473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.056255 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.001 local terms energy: -152.808373 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.731 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: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -562.518348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.518348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.892405 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.021 local terms energy: -138.617326 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -49.912 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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -552.085143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.085143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.427915 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.002 local terms energy: -134.887966 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -45.401 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: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -537.279937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.279937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.660245 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.003 local terms energy: -134.207473 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -49.210 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: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -610.958808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.958808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.000479 (E_RNA) where: Base-Base interactions energy: -448.156 where: short stacking energy: -175.011 Base-Backbone interact. energy: -0.003 local terms energy: -162.841103 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -52.616 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -603.963193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.963193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284861 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.175 local terms energy: -168.278024 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -49.140 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: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -596.926075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.926075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000889 (E_RNA) where: Base-Base interactions energy: -438.357 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.005 local terms energy: -158.639016 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.822 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: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -595.002540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.002540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.364089 (E_RNA) where: Base-Base interactions energy: -442.336 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.015 local terms energy: -153.013272 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -50.609 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: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -586.410895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662869 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.164 local terms energy: -152.708725 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -51.914 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: 443 Temperature: 1.150000 Total energy: -571.149904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.713499 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.058 local terms energy: -148.015761 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.185 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: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -575.861054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.861054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216503 (E_RNA) where: Base-Base interactions energy: -424.037 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.002 local terms energy: -152.176657 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -49.772 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: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -569.981931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.981931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.143454 (E_RNA) where: Base-Base interactions energy: -429.503 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.002 local terms energy: -140.637591 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -49.999 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -555.029975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.029975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.411862 (E_RNA) where: Base-Base interactions energy: -412.157 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.001 local terms energy: -143.254089 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -546.100562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.100562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.847656 (E_RNA) where: Base-Base interactions energy: -403.161 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.001 local terms energy: -143.685293 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -45.242 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: 444 Temperature: 0.900000 Total energy: -603.767659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.986491 (E_RNA) where: Base-Base interactions energy: -439.051 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.044 local terms energy: -164.891721 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.596 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: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -605.386210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.386210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.554150 (E_RNA) where: Base-Base interactions energy: -436.399 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.007 local terms energy: -169.147908 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -50.925 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -595.331694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.750546 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -170.322 Base-Backbone interact. energy: 0.823 local terms energy: -159.333457 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -51.139 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: 444 Temperature: 1.050000 Total energy: -591.814716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.814716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.967105 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.002 local terms energy: -154.833227 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -50.242 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: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -588.786367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.917467 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.625 local terms energy: -157.944519 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -51.291 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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -569.047415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.047415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.316828 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.222 local terms energy: -138.149420 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -50.507 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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -585.180398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.180398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.444473 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.002 local terms energy: -153.033229 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -50.630 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: 444 Temperature: 1.250000 Total energy: -566.491508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.491508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082409 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.614 local terms energy: -148.081115 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -552.637756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.997379 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.238 local terms energy: -141.272398 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -541.537677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.537677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.934710 (E_RNA) where: Base-Base interactions energy: -411.117 where: short stacking energy: -152.117 Base-Backbone interact. energy: -0.578 local terms energy: -130.239532 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -46.512 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -597.958737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.085536 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.001 local terms energy: -162.201218 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -608.469566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.469566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.843336 (E_RNA) where: Base-Base interactions energy: -448.091 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.001 local terms energy: -160.750569 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -600.100535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.100535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.468531 (E_RNA) where: Base-Base interactions energy: -443.300 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.002 local terms energy: -157.166071 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -588.192108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.506678 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.001 local terms energy: -155.177528 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -581.907708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.907708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.078755 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.001 local terms energy: -151.084238 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -579.796828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.796828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901875 (E_RNA) where: Base-Base interactions energy: -429.339 where: short stacking energy: -162.058 Base-Backbone interact. energy: 0.227 local terms energy: -150.790078 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -574.405599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.405599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.558837 (E_RNA) where: Base-Base interactions energy: -422.402 where: short stacking energy: -163.331 Base-Backbone interact. energy: 0.186 local terms energy: -152.342710 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -554.878766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.878766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806425 (E_RNA) where: Base-Base interactions energy: -413.962 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.005 local terms energy: -141.839343 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -565.894805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.894805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423609 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.012 local terms energy: -164.084813 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -529.080960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.080960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.581211 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.241 local terms energy: -129.216154 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -46.393 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: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -605.051389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.051389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.181111 (E_RNA) where: Base-Base interactions energy: -452.010 where: short stacking energy: -176.134 Base-Backbone interact. energy: -0.001 local terms energy: -153.170241 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.718 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -597.973347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.973347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.154898 (E_RNA) where: Base-Base interactions energy: -443.041 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.001 local terms energy: -156.124095 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -596.230510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.230510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.328769 (E_RNA) where: Base-Base interactions energy: -435.388 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.002 local terms energy: -160.938291 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -51.517 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -594.425143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.425143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.778348 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.000 local terms energy: -166.007695 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -584.189082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.189082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.492247 (E_RNA) where: Base-Base interactions energy: -423.107 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.002 local terms energy: -161.382937 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -50.567 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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -577.586669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.586669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932998 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.004 local terms energy: -149.560516 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -575.409370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.409370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572695 (E_RNA) where: Base-Base interactions energy: -423.265 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.001 local terms energy: -152.511456 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -579.233874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.233874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237614 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.401 local terms energy: -156.345270 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.285 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: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -576.203487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.203487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.499942 (E_RNA) where: Base-Base interactions energy: -416.097 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.041 local terms energy: -160.361274 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -49.915 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -549.908501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.908501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.133565 (E_RNA) where: Base-Base interactions energy: -403.463 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.004 local terms energy: -146.666432 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -602.211450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.211450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.473238 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.001 local terms energy: -164.442191 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -52.266 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: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -606.334835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.334835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.456437 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.280 local terms energy: -167.426888 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -51.214 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -590.748933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.748933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259037 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.128 local terms energy: -161.955068 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -592.647947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.647947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.773254 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.071 local terms energy: -159.824819 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -579.054890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.054890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.132418 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.001 local terms energy: -151.353280 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -49.038 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: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -575.742267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.025701 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.002 local terms energy: -159.665635 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -565.046778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.046778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473538 (E_RNA) where: Base-Base interactions energy: -420.423 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.003 local terms energy: -145.047542 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -553.230486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.230486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.716662 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.047 local terms energy: -147.296236 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -43.988 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: 447 Temperature: 1.300000 Total energy: -553.671750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.671750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.088373 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.148 local terms energy: -145.992073 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -537.350476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.350476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.693035 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.008 local terms energy: -138.137888 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -45.853 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: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -606.553439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.553439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.744687 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.001 local terms energy: -167.808327 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -609.962707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.962707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.354476 (E_RNA) where: Base-Base interactions energy: -443.777 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.279 local terms energy: -166.298566 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -49.965 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: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -600.876130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.876130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125851 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.046 local terms energy: -159.514222 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.914 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -596.564266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.564266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.769579 (E_RNA) where: Base-Base interactions energy: -437.788 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.283 local terms energy: -158.698778 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -580.757527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.757527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.019008 (E_RNA) where: Base-Base interactions energy: -423.023 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.123 local terms energy: -157.873021 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -49.697 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: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -571.813377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.813377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852317 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.001 local terms energy: -143.270090 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -565.790417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.790417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112503 (E_RNA) where: Base-Base interactions energy: -413.314 where: short stacking energy: -160.061 Base-Backbone interact. energy: 0.043 local terms energy: -152.841386 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -560.223077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.223077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.640135 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.365 local terms energy: -143.590101 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -543.663150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.663150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.618257 (E_RNA) where: Base-Base interactions energy: -395.809 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.002 local terms energy: -148.807142 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -549.431961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.431961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.864934 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.018 local terms energy: -138.608004 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -604.112544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.112544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.203002 (E_RNA) where: Base-Base interactions energy: -443.624 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.009 local terms energy: -160.783259 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -606.241166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.241166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.528215 (E_RNA) where: Base-Base interactions energy: -445.043 where: short stacking energy: -175.343 Base-Backbone interact. energy: -0.125 local terms energy: -161.360306 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -600.892052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.892052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.536176 (E_RNA) where: Base-Base interactions energy: -433.959 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.002 local terms energy: -167.744637 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -584.172221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.438836 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -158.732 Base-Backbone interact. energy: 1.739 local terms energy: -163.785426 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.209 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: 449 Temperature: 1.100000 Total energy: -605.510281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.510281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.538434 (E_RNA) where: Base-Base interactions energy: -443.275 where: short stacking energy: -174.594 Base-Backbone interact. energy: -0.000 local terms energy: -162.263429 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -51.390 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: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -564.426178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.426178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.845013 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.001 local terms energy: -148.777354 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -48.650 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -568.825052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.825052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.334839 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.576 local terms energy: -146.336796 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -559.054985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.054985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.268681 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.005 local terms energy: -148.069411 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -554.763427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.763427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422913 (E_RNA) where: Base-Base interactions energy: -409.596 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.001 local terms energy: -148.138939 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -565.825577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.825577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.304573 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.132 local terms energy: -148.110509 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -610.104455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.104455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.257931 (E_RNA) where: Base-Base interactions energy: -441.142 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.041 local terms energy: -169.075042 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -605.397898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.397898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.559211 (E_RNA) where: Base-Base interactions energy: -443.338 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.002 local terms energy: -162.219848 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -52.518 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: 450 Temperature: 1.000000 Total energy: -594.581886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.581886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.824054 (E_RNA) where: Base-Base interactions energy: -442.253 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.001 local terms energy: -152.569188 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.180 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -589.361239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.361239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.613531 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.004 local terms energy: -166.614660 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -587.371989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.371989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605551 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.487 local terms energy: -159.830321 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -50.775 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -574.333376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.333376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790249 (E_RNA) where: Base-Base interactions energy: -426.585 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.002 local terms energy: -148.203490 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -48.722 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: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -563.391446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.391446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.538680 (E_RNA) where: Base-Base interactions energy: -423.232 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.296 local terms energy: -140.978902 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -556.650484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.650484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.212092 (E_RNA) where: Base-Base interactions energy: -407.514 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.044 local terms energy: -149.654305 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -558.437398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.437398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.801960 (E_RNA) where: Base-Base interactions energy: -413.473 where: short stacking energy: -160.956 Base-Backbone interact. energy: 1.123 local terms energy: -146.451717 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -557.465996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.465996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.119126 (E_RNA) where: Base-Base interactions energy: -408.457 where: short stacking energy: -156.481 Base-Backbone interact. energy: 0.237 local terms energy: -149.899412 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -605.912442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.912442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.491972 (E_RNA) where: Base-Base interactions energy: -437.374 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.177 local terms energy: -168.940897 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -602.631900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.631900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.123993 (E_RNA) where: Base-Base interactions energy: -437.297 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.211 local terms energy: -165.615720 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -51.427 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: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -603.613864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.613864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.012856 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.000 local terms energy: -163.034202 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.692 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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -593.016881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241979 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.002 local terms energy: -160.295165 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -588.705076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.705076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.129836 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.000 local terms energy: -153.724207 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -573.787919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.377027 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.005 local terms energy: -154.527930 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -48.173 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: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -560.812984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.812984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.265787 (E_RNA) where: Base-Base interactions energy: -415.994 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.001 local terms energy: -145.270101 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -568.012063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.012063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.642689 (E_RNA) where: Base-Base interactions energy: -416.587 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.013 local terms energy: -152.043041 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -555.646645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.646645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.122607 (E_RNA) where: Base-Base interactions energy: -413.287 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.076 local terms energy: -142.759644 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -553.835663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.835663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.501925 (E_RNA) where: Base-Base interactions energy: -421.208 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.239 local terms energy: -133.543559 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -603.870336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.870336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.021838 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.004 local terms energy: -159.996475 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -612.061438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.061438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.356576 (E_RNA) where: Base-Base interactions energy: -447.683 where: short stacking energy: -175.363 Base-Backbone interact. energy: -0.000 local terms energy: -164.672789 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.919 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: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -594.192030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.192030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.350062 (E_RNA) where: Base-Base interactions energy: -433.669 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.008 local terms energy: -160.673182 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -587.351414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610283 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.001 local terms energy: -153.907847 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -577.808148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.808148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729178 (E_RNA) where: Base-Base interactions energy: -430.730 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.001 local terms energy: -149.586469 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -577.538155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.538155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.998078 (E_RNA) where: Base-Base interactions energy: -427.204 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.019 local terms energy: -150.775144 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -48.545 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: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -570.696906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.696906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921678 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.020 local terms energy: -140.280721 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -546.567665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.567665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.524090 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.003 local terms energy: -139.407864 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -561.577078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.577078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.739578 (E_RNA) where: Base-Base interactions energy: -426.388 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.282 local terms energy: -135.745266 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -547.381515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.381515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.934409 (E_RNA) where: Base-Base interactions energy: -409.044 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.001 local terms energy: -142.036628 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -613.347916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.347916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.619062 (E_RNA) where: Base-Base interactions energy: -443.762 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.281 local terms energy: -169.576546 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.739 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -604.064083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.064083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.105251 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.009 local terms energy: -165.574047 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -52.938 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: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -599.359011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678861 (E_RNA) where: Base-Base interactions energy: -437.308 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.157 local terms energy: -162.213605 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.909 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: 453 Temperature: 1.050000 Total energy: -581.995215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.995215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504177 (E_RNA) where: Base-Base interactions energy: -432.997 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.002 local terms energy: -149.504626 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -576.122623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.122623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356092 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.294 local terms energy: -145.743286 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -571.169061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.169061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.250248 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.021 local terms energy: -146.953576 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -558.034218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.034218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.481891 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.004 local terms energy: -139.008814 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -564.540744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.540744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.804574 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.017 local terms energy: -146.680429 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -557.991017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.991017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.338997 (E_RNA) where: Base-Base interactions energy: -436.179 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.001 local terms energy: -122.158848 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -535.195208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.195208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.713341 (E_RNA) where: Base-Base interactions energy: -393.927 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.008 local terms energy: -141.777494 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -615.026701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.026701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.101376 (E_RNA) where: Base-Base interactions energy: -452.551 where: short stacking energy: -175.477 Base-Backbone interact. energy: -0.000 local terms energy: -162.549562 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -595.770976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.770976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.903819 (E_RNA) where: Base-Base interactions energy: -442.144 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.280 local terms energy: -153.479180 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.577 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -602.290953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.290953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540709 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.321 local terms energy: -167.197807 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -46.856 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: 454 Temperature: 1.050000 Total energy: -589.877437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.956222 (E_RNA) where: Base-Base interactions energy: -433.273 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.001 local terms energy: -156.682822 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -48.384 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: 454 Temperature: 1.100000 Total energy: -581.078416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.078416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.305020 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.002 local terms energy: -148.337038 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -577.857286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.857286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.144057 (E_RNA) where: Base-Base interactions energy: -427.889 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.002 local terms energy: -150.252759 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.518 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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -563.925330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.925330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.426458 (E_RNA) where: Base-Base interactions energy: -417.771 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.047 local terms energy: -147.975524 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -564.747125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.747125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.975245 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.046 local terms energy: -147.159690 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -46.255 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: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -549.991317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.808896 (E_RNA) where: Base-Base interactions energy: -410.275 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.001 local terms energy: -140.532180 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -47.393 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: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -545.616577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.616577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.252553 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.003 local terms energy: -139.027271 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -620.498095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.498095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.817977 (E_RNA) where: Base-Base interactions energy: -449.287 where: short stacking energy: -176.461 Base-Backbone interact. energy: -0.000 local terms energy: -171.530173 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -610.677054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.677054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.039703 (E_RNA) where: Base-Base interactions energy: -445.716 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.001 local terms energy: -165.323291 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.794 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -592.809105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.809105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.992938 (E_RNA) where: Base-Base interactions energy: -436.186 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.003 local terms energy: -156.803808 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -584.239060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.239060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471679 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.002 local terms energy: -153.735046 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -48.371 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -580.026011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452218 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.177 local terms energy: -151.240949 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -578.569569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.569569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643247 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.002 local terms energy: -154.546509 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -572.140096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470056 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.158 local terms energy: -151.535299 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -52.100 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: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -548.697867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.697867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.043231 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -154.577 Base-Backbone interact. energy: 1.028 local terms energy: -141.563777 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -545.791527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.791527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528369 (E_RNA) where: Base-Base interactions energy: -401.811 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.003 local terms energy: -144.715270 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -539.704479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.704479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.325684 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -152.105 Base-Backbone interact. energy: -0.276 local terms energy: -136.737157 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -613.852090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.852090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.196966 (E_RNA) where: Base-Base interactions energy: -446.668 where: short stacking energy: -174.293 Base-Backbone interact. energy: -0.123 local terms energy: -167.405514 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -602.309432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.309432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449957 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.041 local terms energy: -159.344312 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.189 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: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -581.271012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.271012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.450583 (E_RNA) where: Base-Base interactions energy: -418.558 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.002 local terms energy: -162.890870 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -45.449 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: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -579.044582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.180995 (E_RNA) where: Base-Base interactions energy: -431.981 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.011 local terms energy: -148.469255 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -588.741862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139338 (E_RNA) where: Base-Base interactions energy: -431.679 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.001 local terms energy: -157.459062 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -574.851182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.851182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.052275 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.013 local terms energy: -148.801625 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -47.403 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: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -575.603920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.603920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.170721 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.000 local terms energy: -151.949895 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.186 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: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -546.460513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.460513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.611999 (E_RNA) where: Base-Base interactions energy: -408.158 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.007 local terms energy: -138.446661 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -547.052660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.052660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.773376 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.167 local terms energy: -144.816326 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -48.575 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: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -547.952837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.952837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.396924 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.124 local terms energy: -137.008291 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -47.744 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: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -609.821193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.821193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.926066 (E_RNA) where: Base-Base interactions energy: -450.551 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.018 local terms energy: -159.356790 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.085 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: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -599.604977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.973715 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.002 local terms energy: -158.111612 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -585.648350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.152787 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.011 local terms energy: -146.664981 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -591.401660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.401660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593007 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.000 local terms energy: -159.957560 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -575.411043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.411043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.751290 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.010 local terms energy: -152.741184 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -578.535592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.988208 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -161.926 Base-Backbone interact. energy: 1.878 local terms energy: -151.800320 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -565.082125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.082125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.758413 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.579 local terms energy: -152.125773 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -558.381631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.381631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.563703 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.001 local terms energy: -146.824951 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -47.614 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: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -543.990196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.990196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.166317 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.290 local terms energy: -129.404112 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -522.245584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.245584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.070969 (E_RNA) where: Base-Base interactions energy: -393.701 where: short stacking energy: -143.525 Base-Backbone interact. energy: -0.871 local terms energy: -128.499116 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -610.270244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.270244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.387840 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.006 local terms energy: -166.830451 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.352 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: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -594.257587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.488906 (E_RNA) where: Base-Base interactions energy: -428.069 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.002 local terms energy: -166.417759 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -49.625 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -592.023403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.023403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.238296 (E_RNA) where: Base-Base interactions energy: -441.665 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.163 local terms energy: -150.410886 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.866 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: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -579.499064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712273 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.002 local terms energy: -146.733868 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -591.263615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.263615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476951 (E_RNA) where: Base-Base interactions energy: -437.553 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.001 local terms energy: -154.900452 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -581.530212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664181 (E_RNA) where: Base-Base interactions energy: -423.264 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.241 local terms energy: -158.158795 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -573.593141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.593141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213030 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.001 local terms energy: -155.595552 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -52.430 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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -562.057719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.057719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.266220 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.003 local terms energy: -144.344664 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -535.332371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.332371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.768531 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.059 local terms energy: -134.941473 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -44.960 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: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -530.600132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.600132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.933092 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.395 local terms energy: -126.599624 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -616.688627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.688627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.727940 (E_RNA) where: Base-Base interactions energy: -444.267 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.003 local terms energy: -172.458122 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -52.669 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: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -603.613521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.613521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.658976 (E_RNA) where: Base-Base interactions energy: -440.177 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.001 local terms energy: -163.481205 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -51.184 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: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -590.889411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.889411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.227077 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.010 local terms energy: -159.478974 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -48.105 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: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -581.595748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.595748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.711929 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.001 local terms energy: -153.047548 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -564.108836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.108836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.729290 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.002 local terms energy: -141.848084 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -46.693 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -577.633259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.633259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.991829 (E_RNA) where: Base-Base interactions energy: -428.758 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.001 local terms energy: -149.232949 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.101 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -562.488824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.488824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.024418 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.012 local terms energy: -146.386581 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -46.056 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: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -528.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.495986 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.007 local terms energy: -131.207399 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -562.227440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.227440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.445405 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.003 local terms energy: -149.234805 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.214 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: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -542.458464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.458464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297926 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.036 local terms energy: -139.613685 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -605.046425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.046425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.428060 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.240 local terms energy: -168.183023 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -51.016 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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -594.740883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.740883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.392571 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.041 local terms energy: -164.748423 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -601.772519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.772519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.983681 (E_RNA) where: Base-Base interactions energy: -444.876 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.001 local terms energy: -157.106925 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.851 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -574.249062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614528 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.007 local terms energy: -151.987855 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.365 (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: 460 Temperature: 1.100000 Total energy: -581.029486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.029486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270449 (E_RNA) where: Base-Base interactions energy: -428.016 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.002 local terms energy: -153.252791 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -554.673272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.673272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.673272 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.446 local terms energy: -131.527160 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -571.799945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.799945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.008103 (E_RNA) where: Base-Base interactions energy: -425.068 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.001 local terms energy: -146.938478 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.065 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: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -533.525585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.525585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.734615 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.102 local terms energy: -130.016961 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -563.660571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.660571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.980438 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -161.408 Base-Backbone interact. energy: 1.127 local terms energy: -147.158570 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -544.408940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.408940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.120230 (E_RNA) where: Base-Base interactions energy: -417.187 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.158 local terms energy: -127.774473 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -50.386 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: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -611.898987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.898987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.145120 (E_RNA) where: Base-Base interactions energy: -439.129 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.238 local terms energy: -172.777606 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -49.496 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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -605.656063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.882646 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.001 local terms energy: -167.613181 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.634 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: 461 Temperature: 1.000000 Total energy: -597.912596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.202505 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.001 local terms energy: -160.067846 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -582.917580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.917580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.316197 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.001 local terms energy: -146.804611 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -46.245 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: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -578.590379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886596 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.013 local terms energy: -162.577316 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -571.005963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.005963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.431109 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.002 local terms energy: -146.530419 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -50.614 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -560.737508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.737508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.537727 (E_RNA) where: Base-Base interactions energy: -424.281 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.243 local terms energy: -137.376121 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.800 (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: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -569.509755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.509755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.842918 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.057 local terms energy: -152.894563 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -536.616158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.616158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.896962 (E_RNA) where: Base-Base interactions energy: -406.671 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.884 local terms energy: -129.342243 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -45.492 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: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -543.647579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.647579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.355948 (E_RNA) where: Base-Base interactions energy: -398.597 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.047 local terms energy: -145.712551 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -50.317 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: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -615.348099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.348099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.437571 (E_RNA) where: Base-Base interactions energy: -448.787 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.002 local terms energy: -166.648567 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -51.320 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: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -606.880850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.998283 (E_RNA) where: Base-Base interactions energy: -445.823 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.001 local terms energy: -161.174676 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -588.486923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.486923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.786562 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.007 local terms energy: -149.166312 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -46.732 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: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -589.477189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.477189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.755132 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.005 local terms energy: -154.040587 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -566.887418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.887418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998036 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.004 local terms energy: -144.056207 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -568.124012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724330 (E_RNA) where: Base-Base interactions energy: -415.632 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.048 local terms energy: -153.209120 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -565.067420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.296757 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.028 local terms energy: -150.918308 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.218 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: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -569.226679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.226679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.394679 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.007 local terms energy: -139.890252 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -47.489 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: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -538.987548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.987548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.126706 (E_RNA) where: Base-Base interactions energy: -401.629 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.163 local terms energy: -139.491597 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -545.335293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.335293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.777165 (E_RNA) where: Base-Base interactions energy: -409.036 where: short stacking energy: -153.993 Base-Backbone interact. energy: -1.092 local terms energy: -135.649802 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -42.562 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: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -604.976294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.976294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283065 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.016 local terms energy: -163.022851 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -51.171 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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -602.331920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.511265 (E_RNA) where: Base-Base interactions energy: -443.589 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.002 local terms energy: -158.920177 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -595.773383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.773383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.158260 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.001 local terms energy: -161.394798 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -48.170 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: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -590.345312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.345312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.432259 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.001 local terms energy: -164.760476 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -571.420371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.420371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.648622 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.057 local terms energy: -147.356019 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -574.740862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.740862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860713 (E_RNA) where: Base-Base interactions energy: -424.591 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.005 local terms energy: -150.264145 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -558.650229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.650229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.004307 (E_RNA) where: Base-Base interactions energy: -404.861 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.608 local terms energy: -154.363491 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -557.530656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.530656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.518745 (E_RNA) where: Base-Base interactions energy: -420.374 where: short stacking energy: -160.231 Base-Backbone interact. energy: 0.215 local terms energy: -138.360221 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -544.664964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.664964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.274696 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.003 local terms energy: -130.679306 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -48.168 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: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -544.871358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.871358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.703962 (E_RNA) where: Base-Base interactions energy: -400.949 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.130 local terms energy: -144.624763 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -608.089503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.089503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213623 (E_RNA) where: Base-Base interactions energy: -453.615 where: short stacking energy: -173.562 Base-Backbone interact. energy: -0.123 local terms energy: -154.475314 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -49.710 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: 464 Temperature: 0.950000 Total energy: -608.574248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.574248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.829695 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.010 local terms energy: -171.180117 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.429 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -598.767626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.767626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950293 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.002 local terms energy: -160.084467 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.335 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: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -585.809493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.809493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.020029 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.290 local terms energy: -153.137015 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -48.920 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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -589.328997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.328997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.644060 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.002 local terms energy: -161.102112 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.152 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -583.618261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.618261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.947848 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.004 local terms energy: -155.640301 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -51.817 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: 464 Temperature: 1.200000 Total energy: -568.564303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.564303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.854534 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.001 local terms energy: -148.642744 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -542.427248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.427248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199571 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.214 local terms energy: -138.211887 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -567.451581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.451581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.784906 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.002 local terms energy: -141.825257 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.186 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: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -558.242988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.242988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.822612 (E_RNA) where: Base-Base interactions energy: -412.860 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.416 local terms energy: -145.547087 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -605.361468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.361468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.544778 (E_RNA) where: Base-Base interactions energy: -441.675 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.002 local terms energy: -163.867932 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -52.464 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: 465 Temperature: 0.950000 Total energy: -599.921119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.921119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.446103 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.313 local terms energy: -161.255503 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -595.405783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.682657 (E_RNA) where: Base-Base interactions energy: -439.188 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.001 local terms energy: -156.493787 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -583.230855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.230855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.375776 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.016 local terms energy: -157.037709 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -579.304100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.304100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661570 (E_RNA) where: Base-Base interactions energy: -427.211 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.787 local terms energy: -151.663293 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -48.268 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: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -572.131211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.131211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.592163 (E_RNA) where: Base-Base interactions energy: -421.397 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.001 local terms energy: -151.275821 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.461 (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: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -574.933453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.933453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.089824 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.003 local terms energy: -158.496342 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -562.322018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.322018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175377 (E_RNA) where: Base-Base interactions energy: -414.141 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.001 local terms energy: -149.033125 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -537.896350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.896350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.399922 (E_RNA) where: Base-Base interactions energy: -404.040 where: short stacking energy: -150.722 Base-Backbone interact. energy: 1.220 local terms energy: -135.580695 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -553.062249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.062249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.405054 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.004 local terms energy: -142.216923 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -48.729 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: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -603.951844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.951844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.084839 (E_RNA) where: Base-Base interactions energy: -443.025 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.015 local terms energy: -161.044893 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.370 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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -598.986415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.986415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060561 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.002 local terms energy: -162.653575 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -51.195 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: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -590.072214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.072214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338321 (E_RNA) where: Base-Base interactions energy: -434.356 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.001 local terms energy: -156.891512 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -586.686539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.686539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.186171 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.022 local terms energy: -154.846744 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -574.370026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.370026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.711668 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.001 local terms energy: -154.719256 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.336 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: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -581.573106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.693182 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.046 local terms energy: -149.936065 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -570.533323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.533323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804855 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.004 local terms energy: -141.395635 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.776 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: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -559.198089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.198089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.396574 (E_RNA) where: Base-Base interactions energy: -413.328 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.004 local terms energy: -146.856090 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -545.160443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.160443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.664453 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.001 local terms energy: -138.848248 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -554.171832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.171832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.871382 (E_RNA) where: Base-Base interactions energy: -398.546 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.056 local terms energy: -156.268697 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -609.773264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.773264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.041177 (E_RNA) where: Base-Base interactions energy: -446.611 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.001 local terms energy: -163.429249 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.884 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -595.951691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.951691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.024916 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.001 local terms energy: -158.981912 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -593.238638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.238638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.276695 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.702 local terms energy: -160.062141 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -597.590341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.663781 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.002 local terms energy: -158.961919 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.333 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -592.061268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.061268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.510892 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.003 local terms energy: -151.574897 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.587 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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -579.923558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.923558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.438407 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.130 local terms energy: -156.278195 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -581.131708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.391542 (E_RNA) where: Base-Base interactions energy: -430.057 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.001 local terms energy: -151.333272 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.916 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: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -558.310651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.310651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.391309 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.583 local terms energy: -133.037975 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -538.546908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.546908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.061359 (E_RNA) where: Base-Base interactions energy: -402.967 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.047 local terms energy: -136.593581 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -554.883335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.883335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.657205 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.006 local terms energy: -130.332004 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -604.592532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.592532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.803919 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.001 local terms energy: -164.879853 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -600.303447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.303447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643480 (E_RNA) where: Base-Base interactions energy: -437.024 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.001 local terms energy: -163.619309 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -48.761 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: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -595.587111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.587111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.731926 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.003 local terms energy: -168.149716 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.190 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: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -588.206663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.206663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.353187 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.003 local terms energy: -154.495373 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.475 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: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -573.093908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.093908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.493684 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.001 local terms energy: -150.399019 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -570.544849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.544849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.866759 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.043 local terms energy: -151.880452 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -571.824313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.039339 (E_RNA) where: Base-Base interactions energy: -430.245 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.006 local terms energy: -141.788031 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -561.811205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.811205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.224263 (E_RNA) where: Base-Base interactions energy: -410.493 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.001 local terms energy: -151.729947 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -48.309 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -552.744088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.157955 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.240 local terms energy: -145.963884 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -47.665 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: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -525.750520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.750520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.216822 (E_RNA) where: Base-Base interactions energy: -410.502 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.200 local terms energy: -116.053393 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -603.852395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.906579 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.001 local terms energy: -161.908496 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.749 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -606.033643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.033643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.173964 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.001 local terms energy: -166.150562 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -50.931 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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -584.626300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.626300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.822660 (E_RNA) where: Base-Base interactions energy: -433.999 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.002 local terms energy: -150.821614 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.314 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: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -585.495549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.495549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.623886 (E_RNA) where: Base-Base interactions energy: -438.539 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.004 local terms energy: -147.080902 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -582.804831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.804831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.115698 (E_RNA) where: Base-Base interactions energy: -421.146 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.000 local terms energy: -161.968818 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -51.083 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: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -577.024439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.024439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.256747 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.005 local terms energy: -147.597815 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -47.843 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: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -569.333383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.724282 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.003 local terms energy: -141.379215 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -48.787 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: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -558.224718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.224718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.655864 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.640 local terms energy: -143.151040 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -546.553688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.553688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.945411 (E_RNA) where: Base-Base interactions energy: -410.619 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.013 local terms energy: -136.313206 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -520.981994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.981994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.686436 (E_RNA) where: Base-Base interactions energy: -390.960 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.227 local terms energy: -130.499229 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -618.521368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.521368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.797511 (E_RNA) where: Base-Base interactions energy: -443.786 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.002 local terms energy: -175.009751 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -601.868743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.868743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.035775 (E_RNA) where: Base-Base interactions energy: -440.830 where: short stacking energy: -174.621 Base-Backbone interact. energy: -0.001 local terms energy: -162.846802 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -594.784755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993230 (E_RNA) where: Base-Base interactions energy: -429.797 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.000 local terms energy: -165.196030 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.514 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: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -598.568187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.568187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942665 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.001 local terms energy: -160.506121 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -582.752540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.752540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.048838 (E_RNA) where: Base-Base interactions energy: -430.570 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.002 local terms energy: -152.476222 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -49.144 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: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -574.103222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.103222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.392008 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.001 local terms energy: -143.840424 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -573.014341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.014341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.400440 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.160 local terms energy: -151.322536 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.810 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: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -562.935506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.935506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.268511 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.002 local terms energy: -151.296299 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -46.716 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: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -544.086831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.086831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.977896 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -158.190 Base-Backbone interact. energy: 1.425 local terms energy: -140.586382 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -545.693933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.693933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.538558 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.002 local terms energy: -142.927296 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -608.684205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.684205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.213588 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.001 local terms energy: -174.503207 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.331 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: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -603.046967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.046967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.244679 (E_RNA) where: Base-Base interactions energy: -437.922 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.003 local terms energy: -165.319718 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -593.425310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.796648 (E_RNA) where: Base-Base interactions energy: -436.251 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.041 local terms energy: -157.935192 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.371 (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: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -602.525519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.525519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.903261 (E_RNA) where: Base-Base interactions energy: -442.808 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.001 local terms energy: -160.095181 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -585.088545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184376 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.002 local terms energy: -152.296236 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.507 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: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -584.173370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.173370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.276580 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.009 local terms energy: -146.857974 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -557.051395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.051395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.298123 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.039 local terms energy: -142.005170 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -552.109424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.109424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.799730 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.479 local terms energy: -143.725618 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -552.836422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.836422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.073064 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.001 local terms energy: -138.806499 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.818 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -539.944179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.944179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.235599 (E_RNA) where: Base-Base interactions energy: -412.988 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.007 local terms energy: -127.239827 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -606.561907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.561907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.756047 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -171.402 Base-Backbone interact. energy: 0.300 local terms energy: -169.877698 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -52.165 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: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -599.572082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.572082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.728419 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.001 local terms energy: -163.763364 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.796 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: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -593.629009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.629009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.889394 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.002 local terms energy: -157.289010 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -49.898 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: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -585.043537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.043537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.175817 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.001 local terms energy: -157.440659 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -591.907312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.907312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.129984 (E_RNA) where: Base-Base interactions energy: -435.193 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.000 local terms energy: -156.937097 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -576.342831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.631098 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.006 local terms energy: -151.654227 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -564.102138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.102138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.597484 (E_RNA) where: Base-Base interactions energy: -413.791 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.005 local terms energy: -151.845716 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -566.715467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.715467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.221909 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.036 local terms energy: -155.576212 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -553.687467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.687467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.163033 (E_RNA) where: Base-Base interactions energy: -405.813 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.223 local terms energy: -148.126755 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -545.383610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.383610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.883705 (E_RNA) where: Base-Base interactions energy: -406.672 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.003 local terms energy: -140.208820 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -615.488949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.488949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.698256 (E_RNA) where: Base-Base interactions energy: -443.026 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.003 local terms energy: -172.669213 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -50.898 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: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -607.391596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.391596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.596097 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.000 local terms energy: -174.751894 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -598.339690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.339690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.689954 (E_RNA) where: Base-Base interactions energy: -441.923 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.000 local terms energy: -156.766366 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -590.189607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599236 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.000 local terms energy: -159.984408 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -590.730064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.730064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.905947 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.623 local terms energy: -161.005551 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -51.556 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: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -578.718396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.718396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.936560 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -162.415 Base-Backbone interact. energy: 0.003 local terms energy: -157.882178 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -571.687856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.323111 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.001 local terms energy: -146.813917 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -49.119 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: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -565.498176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.498176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.731317 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.004 local terms energy: -150.162584 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.359 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: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -542.004615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.004615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.236626 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.291 local terms energy: -140.999768 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -48.021 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: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -541.530400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.530400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.313305 (E_RNA) where: Base-Base interactions energy: -401.380 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.000 local terms energy: -141.028733 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -615.111139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.111139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.248550 (E_RNA) where: Base-Base interactions energy: -447.493 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.003 local terms energy: -167.752790 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -50.036 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -600.211543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.533975 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.576 local terms energy: -163.068606 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -600.061893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.061893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.456061 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.000 local terms energy: -156.340699 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -593.050702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.050702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.210083 (E_RNA) where: Base-Base interactions energy: -438.626 where: short stacking energy: -171.070 Base-Backbone interact. energy: -0.002 local terms energy: -154.581753 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -585.495315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.495315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.657077 (E_RNA) where: Base-Base interactions energy: -430.592 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.001 local terms energy: -155.309537 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -574.998106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.499830 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.003 local terms energy: -150.973114 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -569.852946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.852946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.196212 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.000 local terms energy: -151.922332 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -556.455357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.455357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.998681 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.532 local terms energy: -137.018982 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -48.187 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: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -553.593737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.593737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.229760 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.004 local terms energy: -147.134658 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -48.972 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -532.392448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.392448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.608858 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.001 local terms energy: -132.377185 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -45.152 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: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -620.457214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.457214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.469959 (E_RNA) where: Base-Base interactions energy: -448.635 where: short stacking energy: -176.118 Base-Backbone interact. energy: -0.010 local terms energy: -171.825072 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -50.983 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: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -604.107190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.107190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.292941 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.001 local terms energy: -162.896849 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -48.755 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: 475 Temperature: 1.000000 Total energy: -596.152331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.152331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.646378 (E_RNA) where: Base-Base interactions energy: -426.795 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.000 local terms energy: -169.851155 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -586.720201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.720201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.206174 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.290 local terms energy: -158.484049 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -47.020 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: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -577.371081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.371081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821294 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.334 local terms energy: -149.689014 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -43.972 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: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -576.468822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.468822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.938109 (E_RNA) where: Base-Base interactions energy: -420.450 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.006 local terms energy: -156.576494 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -574.421181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.421181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667760 (E_RNA) where: Base-Base interactions energy: -421.645 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.000 local terms energy: -153.022324 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -568.214681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.684188 (E_RNA) where: Base-Base interactions energy: -421.783 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.005 local terms energy: -146.896086 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -557.586231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.586231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.991778 (E_RNA) where: Base-Base interactions energy: -415.326 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.003 local terms energy: -142.777626 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.406 (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: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -537.153319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.153319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.903496 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.011 local terms energy: -136.234915 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -45.279 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -597.931745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.931745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.022430 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.163 local terms energy: -169.135922 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -600.246388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.246388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.394170 (E_RNA) where: Base-Base interactions energy: -437.295 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.002 local terms energy: -163.097885 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -597.532469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.664686 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.000 local terms energy: -160.904024 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.380 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: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -592.867201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.867201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.597596 (E_RNA) where: Base-Base interactions energy: -435.699 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.001 local terms energy: -157.897688 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -585.404966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.404966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.688760 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.008 local terms energy: -152.828092 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -588.547477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.547477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.240891 (E_RNA) where: Base-Base interactions energy: -424.120 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.249 local terms energy: -164.871429 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -563.926894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.926894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.270930 (E_RNA) where: Base-Base interactions energy: -426.170 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.020 local terms energy: -138.080785 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -46.884 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: 476 Temperature: 1.250000 Total energy: -560.939612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.939612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.208846 (E_RNA) where: Base-Base interactions energy: -414.227 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.001 local terms energy: -146.981537 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -46.084 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: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -556.161865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.161865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.002129 (E_RNA) where: Base-Base interactions energy: -409.498 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.575 local terms energy: -146.928867 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -556.314087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.314087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624058 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.001 local terms energy: -134.415483 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -46.568 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -613.012099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.012099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.098702 (E_RNA) where: Base-Base interactions energy: -452.824 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.280 local terms energy: -159.994936 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -603.287378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.287378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.372965 (E_RNA) where: Base-Base interactions energy: -449.177 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.000 local terms energy: -154.195910 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -47.400 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: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -595.281499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.281499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674436 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.582 local terms energy: -165.089808 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -590.086857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.086857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.173461 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.002 local terms energy: -154.211288 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -581.547416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.101432 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.000 local terms energy: -160.531489 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -581.009363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.009363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.069603 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.002 local terms energy: -152.463623 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -580.377322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.377322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945961 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.001 local terms energy: -158.540697 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -49.042 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: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -570.148302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.817571 (E_RNA) where: Base-Base interactions energy: -417.072 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.245 local terms energy: -153.500784 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -558.268985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.268985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.513216 (E_RNA) where: Base-Base interactions energy: -405.840 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.157 local terms energy: -152.516488 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -50.075 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: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -552.723849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.723849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.897196 (E_RNA) where: Base-Base interactions energy: -414.603 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.198 local terms energy: -138.096490 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -603.183723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.183723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.310312 (E_RNA) where: Base-Base interactions energy: -443.206 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.280 local terms energy: -159.824194 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.054 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: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -593.252647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525662 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.001 local terms energy: -163.282980 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.876 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: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -599.839468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.839468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.955409 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.017 local terms energy: -163.811897 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -52.204 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: 478 Temperature: 1.050000 Total energy: -592.100496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.100496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.351883 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.122 local terms energy: -170.032180 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -51.106 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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -587.589480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.589480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.821746 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.575 local terms energy: -162.886895 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -575.837347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.837347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.051677 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -166.523 Base-Backbone interact. energy: 0.310 local terms energy: -141.107327 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -49.196 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: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -572.364904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.364904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.573038 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.001 local terms energy: -147.821263 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -51.037 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -565.747675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.747675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.209546 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.041 local terms energy: -150.396473 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -549.123184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.123184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.251112 (E_RNA) where: Base-Base interactions energy: -412.671 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.005 local terms energy: -136.575108 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.599 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -547.838703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.838703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.097184 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.009 local terms energy: -139.622632 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -48.219 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: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -618.393926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.393926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.621416 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.004 local terms energy: -172.331030 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -51.320 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: 479 Temperature: 0.950000 Total energy: -603.838357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.838357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.908396 (E_RNA) where: Base-Base interactions energy: -441.575 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.001 local terms energy: -162.332158 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.146 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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -598.117458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.252806 (E_RNA) where: Base-Base interactions energy: -437.913 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.241 local terms energy: -160.099199 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.169 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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -588.057275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.057275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.411948 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.004 local terms energy: -157.422880 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -591.504235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.504235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.812267 (E_RNA) where: Base-Base interactions energy: -434.282 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.002 local terms energy: -157.527998 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -51.228 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: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -590.769847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.903618 (E_RNA) where: Base-Base interactions energy: -437.450 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.000 local terms energy: -153.452944 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -570.612803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.612803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.914895 (E_RNA) where: Base-Base interactions energy: -417.029 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.006 local terms energy: -153.879716 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -561.924373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.924373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990539 (E_RNA) where: Base-Base interactions energy: -419.002 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.002 local terms energy: -142.986187 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -47.045 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: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -549.525429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.525429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.952865 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.008 local terms energy: -133.985478 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -555.568304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.568304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.881290 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.001 local terms energy: -141.784139 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.644 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: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -606.606362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.606362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.187519 (E_RNA) where: Base-Base interactions energy: -446.190 where: short stacking energy: -173.698 Base-Backbone interact. energy: -0.000 local terms energy: -160.996808 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.181 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: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -605.925275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.925275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312886 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.001 local terms energy: -168.991659 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -603.868479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.868479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.981976 (E_RNA) where: Base-Base interactions energy: -438.532 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.001 local terms energy: -165.449428 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.058 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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -589.209657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.209657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.575001 (E_RNA) where: Base-Base interactions energy: -434.832 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.001 local terms energy: -154.742108 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -51.451 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: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -597.479847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814322 (E_RNA) where: Base-Base interactions energy: -442.539 where: short stacking energy: -175.236 Base-Backbone interact. energy: -0.004 local terms energy: -155.271958 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -576.377279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.615769 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.122 local terms energy: -150.665659 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -570.577747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.577747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852065 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.241 local terms energy: -152.581492 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -559.600371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.600371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.840991 (E_RNA) where: Base-Base interactions energy: -420.230 where: short stacking energy: -160.323 Base-Backbone interact. energy: 2.207 local terms energy: -141.818159 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -49.477 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: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -556.709990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.709990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.759840 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.492 local terms energy: -145.384394 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -550.731123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.731123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.113767 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.280 local terms energy: -143.521680 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -609.215197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.215197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.306873 (E_RNA) where: Base-Base interactions energy: -447.803 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.042 local terms energy: -161.461431 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -51.352 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: 481 Temperature: 0.950000 Total energy: -602.317886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.317886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.468594 (E_RNA) where: Base-Base interactions energy: -436.380 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.031 local terms energy: -166.199304 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -596.246596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.246596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.514049 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.003 local terms energy: -164.656180 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.343 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: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -592.762043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.762043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.121661 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.008 local terms energy: -159.299215 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -579.945490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369331 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.001 local terms energy: -156.599954 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.791 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: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -574.675571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.675571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.846188 (E_RNA) where: Base-Base interactions energy: -425.190 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.001 local terms energy: -150.238335 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -578.754773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.754773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.984452 (E_RNA) where: Base-Base interactions energy: -423.107 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.001 local terms energy: -155.876970 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -50.386 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: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -560.068644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.068644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.325490 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.005 local terms energy: -143.148324 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -554.651200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.651200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.340567 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -156.797 Base-Backbone interact. energy: 0.605 local terms energy: -146.689640 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -531.461123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.461123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.130111 (E_RNA) where: Base-Base interactions energy: -398.921 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.421 local terms energy: -132.787937 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -48.059 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: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -606.286665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.286665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.353115 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.097 local terms energy: -164.959165 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -609.710689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.710689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.897816 (E_RNA) where: Base-Base interactions energy: -447.008 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.001 local terms energy: -162.889058 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -52.201 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: 482 Temperature: 1.000000 Total energy: -594.132673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.349957 (E_RNA) where: Base-Base interactions energy: -442.481 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.000 local terms energy: -151.868418 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -49.695 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: 482 Temperature: 1.050000 Total energy: -591.672199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.672199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825882 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.239 local terms energy: -156.276637 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -49.351 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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -582.860449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.860449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.920424 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.214 local terms energy: -157.493728 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -577.681041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.681041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.087508 (E_RNA) where: Base-Base interactions energy: -421.680 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.001 local terms energy: -156.759354 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -577.090821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.090821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286122 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.003 local terms energy: -147.883690 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -550.136121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.136121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.391298 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.004 local terms energy: -140.602299 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -565.674899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.674899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.932879 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.002 local terms energy: -145.774621 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -47.558 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: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -566.401868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.401868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.794842 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.001 local terms energy: -138.321227 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -50.319 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: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -610.504185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.504185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.692798 (E_RNA) where: Base-Base interactions energy: -447.538 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.003 local terms energy: -163.150985 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -50.850 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: 483 Temperature: 0.950000 Total energy: -596.741197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.741197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.049541 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -175.702 Base-Backbone interact. energy: -0.075 local terms energy: -153.172873 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -594.737169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.097604 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.004 local terms energy: -161.889660 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -586.008213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.008213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322105 (E_RNA) where: Base-Base interactions energy: -440.769 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.000 local terms energy: -145.552554 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -47.003 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: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -580.719415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.719415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.054409 (E_RNA) where: Base-Base interactions energy: -429.021 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.002 local terms energy: -152.030860 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -580.764467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.764467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176335 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.044 local terms energy: -146.751108 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -48.585 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: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -559.236553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.236553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.820334 (E_RNA) where: Base-Base interactions energy: -421.535 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.164 local terms energy: -139.545656 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -571.315711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.315711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.047992 (E_RNA) where: Base-Base interactions energy: -414.910 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.002 local terms energy: -157.136070 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -553.495492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.495492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.892484 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -151.250 Base-Backbone interact. energy: 0.331 local terms energy: -148.915000 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -47.218 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -558.274718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.274718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.922047 (E_RNA) where: Base-Base interactions energy: -414.032 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.003 local terms energy: -144.887134 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -47.576 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: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -610.754894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.754894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.871886 (E_RNA) where: Base-Base interactions energy: -443.802 where: short stacking energy: -175.115 Base-Backbone interact. energy: -0.001 local terms energy: -167.068904 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -48.370 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: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -602.008049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667705 (E_RNA) where: Base-Base interactions energy: -442.715 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.002 local terms energy: -159.950613 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -594.629752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.629752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.716364 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.003 local terms energy: -157.366512 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -51.316 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: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -582.363221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.363221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.607433 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.003 local terms energy: -151.419604 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -588.800430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.800430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173947 (E_RNA) where: Base-Base interactions energy: -439.491 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.157 local terms energy: -150.203250 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -580.607938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.805626 (E_RNA) where: Base-Base interactions energy: -426.760 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.003 local terms energy: -154.042859 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.970 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: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -568.033704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.033704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439502 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -158.584 Base-Backbone interact. energy: 0.326 local terms energy: -157.568155 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -567.353033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.353033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.816296 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.042 local terms energy: -148.635792 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -50.555 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: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -561.508383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.508383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.772684 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.000 local terms energy: -146.521346 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.724 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: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -547.527156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.527156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.081901 (E_RNA) where: Base-Base interactions energy: -406.459 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.093 local terms energy: -141.805446 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -615.915258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.915258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.995718 (E_RNA) where: Base-Base interactions energy: -447.312 where: short stacking energy: -175.299 Base-Backbone interact. energy: -0.004 local terms energy: -168.679136 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -51.982 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: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -604.036038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.133853 (E_RNA) where: Base-Base interactions energy: -442.097 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.000 local terms energy: -162.036386 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.800 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -586.169590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.169590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.495494 (E_RNA) where: Base-Base interactions energy: -445.405 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.004 local terms energy: -141.086148 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -580.703772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.703772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.138542 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.004 local terms energy: -152.267455 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -583.570019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.570019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.923279 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.005 local terms energy: -155.886997 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -568.996096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.996096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.335884 (E_RNA) where: Base-Base interactions energy: -425.153 where: short stacking energy: -161.963 Base-Backbone interact. energy: 6.262 local terms energy: -150.857140 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -573.704308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.704308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.162446 (E_RNA) where: Base-Base interactions energy: -420.450 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.012 local terms energy: -153.699943 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.738 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: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -565.504555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.504555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.898113 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.001 local terms energy: -145.143452 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -557.490302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.490302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.924614 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.013 local terms energy: -125.955657 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -536.887225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.887225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.069487 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.191 local terms energy: -139.888531 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -605.379765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.379765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.549894 (E_RNA) where: Base-Base interactions energy: -444.940 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.001 local terms energy: -160.609337 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -48.195 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: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -604.443353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.443353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.774719 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -174.167 Base-Backbone interact. energy: -0.001 local terms energy: -161.429681 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -591.132928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.132928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.233115 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.000 local terms energy: -148.656825 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -589.841736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.841736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196529 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.010 local terms energy: -159.502621 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -580.792801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.792801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036052 (E_RNA) where: Base-Base interactions energy: -418.895 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.002 local terms energy: -162.139141 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -576.439858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.439858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.904515 (E_RNA) where: Base-Base interactions energy: -426.084 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.003 local terms energy: -150.817386 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -567.229653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.229653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.799398 (E_RNA) where: Base-Base interactions energy: -421.404 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.001 local terms energy: -146.394737 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -553.507519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.507519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.055240 (E_RNA) where: Base-Base interactions energy: -413.736 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.002 local terms energy: -140.317349 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -47.728 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: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -543.045564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.045564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757628 (E_RNA) where: Base-Base interactions energy: -404.052 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.214 local terms energy: -142.084772 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -561.343975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.343975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.599438 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.004 local terms energy: -141.017163 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -610.034110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.034110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.136618 (E_RNA) where: Base-Base interactions energy: -448.013 where: short stacking energy: -174.860 Base-Backbone interact. energy: -0.043 local terms energy: -162.080653 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -50.768 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: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -608.708033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.708033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.784546 (E_RNA) where: Base-Base interactions energy: -444.575 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.010 local terms energy: -164.268312 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -603.206291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.206291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.468151 (E_RNA) where: Base-Base interactions energy: -444.320 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.001 local terms energy: -159.147188 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -52.755 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: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -590.762708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971841 (E_RNA) where: Base-Base interactions energy: -439.156 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.002 local terms energy: -152.387835 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -577.018607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.018607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.197674 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.019 local terms energy: -141.690470 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -572.495722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.495722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.710953 (E_RNA) where: Base-Base interactions energy: -418.232 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.157 local terms energy: -154.321256 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -50.300 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: 487 Temperature: 1.200000 Total energy: -561.723286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.723286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034221 (E_RNA) where: Base-Base interactions energy: -427.426 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.056 local terms energy: -134.552351 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -48.195 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: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -559.482542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.482542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.170255 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.122 local terms energy: -154.704393 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -545.975238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.975238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.591687 (E_RNA) where: Base-Base interactions energy: -410.939 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.007 local terms energy: -135.645852 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -553.696998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.696998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.866840 (E_RNA) where: Base-Base interactions energy: -415.418 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.003 local terms energy: -139.246578 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -607.565735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.565735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.907398 (E_RNA) where: Base-Base interactions energy: -444.905 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.000 local terms energy: -163.002025 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.468 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: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -606.352452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.352452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.619856 (E_RNA) where: Base-Base interactions energy: -446.881 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.042 local terms energy: -160.722914 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -597.941246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.417344 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.001 local terms energy: -166.103195 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -590.265758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492712 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.001 local terms energy: -155.145535 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -48.862 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: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -590.654289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.654289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.837957 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.001 local terms energy: -158.315975 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -572.200658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.200658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.513836 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.000 local terms energy: -155.262784 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -556.880350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.880350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.669389 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.171 local terms energy: -143.362491 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -565.335243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796372 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.001 local terms energy: -137.926748 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -50.438 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: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -547.939549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.939549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.407843 (E_RNA) where: Base-Base interactions energy: -409.240 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.011 local terms energy: -139.156560 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.573 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: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -542.419044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.419044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.526481 (E_RNA) where: Base-Base interactions energy: -400.714 where: short stacking energy: -152.600 Base-Backbone interact. energy: -0.004 local terms energy: -141.807988 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -602.926974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.177918 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.001 local terms energy: -162.393862 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -598.289465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.289465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.459404 (E_RNA) where: Base-Base interactions energy: -440.990 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.010 local terms energy: -159.333509 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -591.057917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.057917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.123138 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.010 local terms energy: -153.772981 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -592.229221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.229221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479981 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.000 local terms energy: -164.328990 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -582.338632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.338632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.513898 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -167.746 Base-Backbone interact. energy: 1.170 local terms energy: -150.355692 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -48.363 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: 489 Temperature: 1.150000 Total energy: -583.114589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.114589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437793 (E_RNA) where: Base-Base interactions energy: -431.885 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.001 local terms energy: -151.551863 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -557.723484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.723484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073779 (E_RNA) where: Base-Base interactions energy: -415.330 where: short stacking energy: -160.225 Base-Backbone interact. energy: 0.202 local terms energy: -142.945813 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -556.058015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.058015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.826968 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.420 local terms energy: -135.738665 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -50.434 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: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -554.321599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.321599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617249 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.002 local terms energy: -139.592472 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -47.934 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: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -528.565379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.565379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.937603 (E_RNA) where: Base-Base interactions energy: -395.255 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.015 local terms energy: -135.809239 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -603.575790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.575790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.643577 (E_RNA) where: Base-Base interactions energy: -442.186 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.000 local terms energy: -162.696755 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -598.431009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.431009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672064 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.123 local terms energy: -157.414645 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -47.430 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: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -597.323892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.570339 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.041 local terms energy: -165.472378 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -592.212570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.212570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.496060 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -165.488 Base-Backbone interact. energy: 1.093 local terms energy: -159.271232 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.527 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: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -584.519391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.519391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.715605 (E_RNA) where: Base-Base interactions energy: -425.711 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.003 local terms energy: -159.002366 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.648 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: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -588.786699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044921 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.122 local terms energy: -155.417679 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -566.857969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.857969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.120119 (E_RNA) where: Base-Base interactions energy: -415.843 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.017 local terms energy: -151.260281 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -555.508299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.508299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.946390 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.009 local terms energy: -145.729391 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -553.226069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.226069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.929601 (E_RNA) where: Base-Base interactions energy: -409.005 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.166 local terms energy: -144.759287 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -525.009393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.009393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.868523 (E_RNA) where: Base-Base interactions energy: -401.635 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.282 local terms energy: -123.950975 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -10.315 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -46.944 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: 491 Temperature: 0.900000 Total energy: -611.202578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.202578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.439666 (E_RNA) where: Base-Base interactions energy: -444.910 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.000 local terms energy: -168.361509 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -600.044551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.044551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356585 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -168.808 Base-Backbone interact. energy: 2.094 local terms energy: -162.851293 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -599.014816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.371343 (E_RNA) where: Base-Base interactions energy: -434.558 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.051 local terms energy: -164.761931 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -589.687234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.687234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.979892 (E_RNA) where: Base-Base interactions energy: -435.271 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.007 local terms energy: -154.701733 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -48.899 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: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -586.275445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.761407 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.003 local terms energy: -157.420153 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -49.988 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: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -558.358046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.358046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.021937 (E_RNA) where: Base-Base interactions energy: -416.063 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.006 local terms energy: -142.952871 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -570.612503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.612503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711618 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.001 local terms energy: -150.868995 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -561.599499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.599499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.978587 (E_RNA) where: Base-Base interactions energy: -418.318 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.075 local terms energy: -143.811688 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -561.052792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.052792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.333903 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.241 local terms energy: -146.349372 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -50.650 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: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -535.300384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.300384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.754082 (E_RNA) where: Base-Base interactions energy: -394.887 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.017 local terms energy: -140.864153 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -601.607074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.607074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.665574 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.041 local terms energy: -165.574142 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -610.946668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.946668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.223969 (E_RNA) where: Base-Base interactions energy: -446.880 where: short stacking energy: -174.130 Base-Backbone interact. energy: -0.041 local terms energy: -164.303038 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -592.106646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.106646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.278998 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.281 local terms energy: -159.907710 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -595.903163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.903163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083950 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.002 local terms energy: -159.904525 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.718 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: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -589.681106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.817985 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.005 local terms energy: -155.710885 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -48.907 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: 492 Temperature: 1.150000 Total energy: -576.379400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.379400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.753975 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.723 local terms energy: -162.522892 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -556.284420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.284420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550848 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.001 local terms energy: -135.011475 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -555.568520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.568520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.955627 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.004 local terms energy: -136.854830 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -545.292425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.292425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.542414 (E_RNA) where: Base-Base interactions energy: -416.213 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.001 local terms energy: -129.328557 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -47.845 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: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -545.144949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.144949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.546403 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.312 local terms energy: -137.867769 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -48.126 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: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -606.996359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.996359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.073138 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.001 local terms energy: -163.283426 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.453 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: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -595.025975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.025975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.331118 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.000 local terms energy: -159.039583 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -595.880960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.880960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.324285 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.003 local terms energy: -163.477856 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -50.476 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -591.395586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.590850 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.002 local terms energy: -152.995210 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.558 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: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -582.280265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.280265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504667 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.001 local terms energy: -150.896471 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -49.263 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: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -574.938109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.558296 (E_RNA) where: Base-Base interactions energy: -424.519 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.006 local terms energy: -151.033120 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -576.217563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.217563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.331176 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.004 local terms energy: -148.707366 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -553.935151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.100810 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.004 local terms energy: -141.170202 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.590 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: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -556.149952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.678139 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.002 local terms energy: -140.096280 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -549.132292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.132292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.946634 (E_RNA) where: Base-Base interactions energy: -411.934 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.002 local terms energy: -138.010872 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -49.232 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: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -605.482159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.482159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640689 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.001 local terms energy: -168.569150 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -50.062 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: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -603.673218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.673218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.869418 (E_RNA) where: Base-Base interactions energy: -447.961 where: short stacking energy: -174.981 Base-Backbone interact. energy: -0.001 local terms energy: -155.906886 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -590.909055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.909055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056160 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.208 local terms energy: -162.571256 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -47.509 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: 494 Temperature: 1.050000 Total energy: -594.677439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.677439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.762390 (E_RNA) where: Base-Base interactions energy: -434.464 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.122 local terms energy: -160.176037 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -576.285688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.285688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.505759 (E_RNA) where: Base-Base interactions energy: -426.617 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.027 local terms energy: -150.238869 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -50.018 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: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -570.231964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318135 (E_RNA) where: Base-Base interactions energy: -419.951 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.002 local terms energy: -150.365655 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -550.033775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.033775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.467571 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.005 local terms energy: -132.828850 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -48.896 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: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -563.845481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.845481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234020 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.001 local terms energy: -137.477834 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.837 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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -554.773565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.773565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.552897 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.213 local terms energy: -136.575099 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -47.006 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: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -554.809369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.509892 (E_RNA) where: Base-Base interactions energy: -402.647 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.002 local terms energy: -152.860588 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -614.765997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.765997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.970028 (E_RNA) where: Base-Base interactions energy: -447.658 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.001 local terms energy: -167.311866 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -605.027267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.027267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.218562 (E_RNA) where: Base-Base interactions energy: -440.488 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.002 local terms energy: -164.728236 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -600.147164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.245374 (E_RNA) where: Base-Base interactions energy: -444.450 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.394 local terms energy: -155.401200 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -51.115 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: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -585.064394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.064394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.167322 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.117 local terms energy: -145.797482 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -52.271 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: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -581.694470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.694470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.341736 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.000 local terms energy: -164.613297 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -50.347 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: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -566.800856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.800856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067425 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.003 local terms energy: -147.289527 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -562.480106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.480106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757174 (E_RNA) where: Base-Base interactions energy: -421.662 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.002 local terms energy: -141.934405 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -565.815640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.815640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027663 (E_RNA) where: Base-Base interactions energy: -419.048 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.002 local terms energy: -147.460780 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -551.011082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.011082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328057 (E_RNA) where: Base-Base interactions energy: -399.956 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.049 local terms energy: -151.323724 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -544.331152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.331152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.586599 (E_RNA) where: Base-Base interactions energy: -406.226 where: short stacking energy: -147.427 Base-Backbone interact. energy: 0.707 local terms energy: -139.067202 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -47.745 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: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -609.944115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.944115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.060544 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.008 local terms energy: -170.900813 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -598.577779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.577779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.205624 (E_RNA) where: Base-Base interactions energy: -438.525 where: short stacking energy: -175.295 Base-Backbone interact. energy: -0.007 local terms energy: -160.673664 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -52.417 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: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -589.294650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.294650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.036314 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.007 local terms energy: -162.786576 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -51.611 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: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -584.836620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.836620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.376832 (E_RNA) where: Base-Base interactions energy: -427.697 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.002 local terms energy: -157.677991 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.555 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: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -583.494970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.494970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.811550 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.002 local terms energy: -153.713075 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -50.230 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: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -582.030576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.030576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.301506 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.486 local terms energy: -154.355598 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -573.960636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.960636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453083 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.000 local terms energy: -152.058655 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -554.615670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.615670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.025493 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.041 local terms energy: -151.346738 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.410 (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: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -549.419781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.419781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.174962 (E_RNA) where: Base-Base interactions energy: -407.097 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.001 local terms energy: -143.077630 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -554.870521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.870521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.372396 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.003 local terms energy: -149.303533 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -48.939 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: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -605.637035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.637035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.917231 (E_RNA) where: Base-Base interactions energy: -438.936 where: short stacking energy: -169.977 Base-Backbone interact. energy: 0.072 local terms energy: -167.052508 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.191 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: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -594.059515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.059515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149702 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.165 local terms energy: -161.844879 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -48.745 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -601.675873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.675873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.040140 (E_RNA) where: Base-Base interactions energy: -438.373 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.003 local terms energy: -163.664176 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -52.733 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: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -591.779785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.779785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997958 (E_RNA) where: Base-Base interactions energy: -440.722 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.005 local terms energy: -151.270605 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.744 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: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -577.980821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.980821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185148 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.280 local terms energy: -144.920761 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.957 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: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -574.675279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.675279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141732 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.045 local terms energy: -141.205655 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -563.636495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.701271 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.002 local terms energy: -144.346086 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -49.619 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: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -558.214071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.214071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.878920 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -157.492 Base-Backbone interact. energy: 0.210 local terms energy: -141.303489 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -558.708750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187566 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.044 local terms energy: -139.357890 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.048 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: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -555.950238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.950238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.395918 (E_RNA) where: Base-Base interactions energy: -417.781 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.002 local terms energy: -138.612449 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -612.840103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.840103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.309808 (E_RNA) where: Base-Base interactions energy: -439.669 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.001 local terms energy: -173.640102 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -51.366 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: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -609.896214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.896214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.974624 (E_RNA) where: Base-Base interactions energy: -447.005 where: short stacking energy: -173.464 Base-Backbone interact. energy: -0.000 local terms energy: -162.969117 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -50.129 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: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -588.966037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.049958 (E_RNA) where: Base-Base interactions energy: -431.687 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.043 local terms energy: -158.115601 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -593.124228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.124228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.828997 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.002 local terms energy: -162.492262 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.342 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: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -574.792570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.792570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.906657 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.001 local terms energy: -150.400495 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.998 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: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -565.219596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.219596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.428845 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.452 local terms energy: -139.808655 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -47.443 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: 498 Temperature: 1.200000 Total energy: -563.928456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.928456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.148017 (E_RNA) where: Base-Base interactions energy: -431.079 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.002 local terms energy: -133.066975 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -557.369943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.369943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.746994 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.004 local terms energy: -130.279560 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -46.706 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: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -562.503985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958176 (E_RNA) where: Base-Base interactions energy: -418.812 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.002 local terms energy: -144.144998 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -48.465 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: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -545.624994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.624994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.065012 (E_RNA) where: Base-Base interactions energy: -403.963 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.002 local terms energy: -142.100083 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -48.461 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: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -612.107162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.107162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.187351 (E_RNA) where: Base-Base interactions energy: -447.281 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.001 local terms energy: -164.905794 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -608.963552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.963552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.053860 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.001 local terms energy: -171.387201 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -51.037 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: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -589.628805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.628805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856032 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.001 local terms energy: -154.381867 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -48.078 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: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -589.502054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.502054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.110811 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.002 local terms energy: -159.675290 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -605.720576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.720576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.908507 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.001 local terms energy: -168.624729 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -50.552 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: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -585.905063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.280010 (E_RNA) where: Base-Base interactions energy: -428.076 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.057 local terms energy: -158.147250 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -564.382696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.382696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254731 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.022 local terms energy: -152.227835 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.690 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: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -561.104301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.104301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.262462 (E_RNA) where: Base-Base interactions energy: -414.158 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.005 local terms energy: -147.098957 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.842 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: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -561.771982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.771982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.109630 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.003 local terms energy: -143.359523 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -50.432 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: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -546.114756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.114756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.409174 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.002 local terms energy: -123.929791 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -49.844 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: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -613.918345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.918345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.987068 (E_RNA) where: Base-Base interactions energy: -446.881 where: short stacking energy: -173.808 Base-Backbone interact. energy: -0.123 local terms energy: -166.983363 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.394 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: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -605.678791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.678791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.879608 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -169.170 Base-Backbone interact. energy: 0.426 local terms energy: -164.580719 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -596.274900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.274900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.410745 (E_RNA) where: Base-Base interactions energy: -437.262 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.001 local terms energy: -159.147803 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.894 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: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -573.984864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.984864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419624 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.281 local terms energy: -152.466972 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -47.833 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: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -583.043809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.043809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.436130 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.001 local terms energy: -155.289463 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -581.428787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.880800 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.477 local terms energy: -153.098195 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.639 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: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -570.991219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.991219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.420344 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.156 local terms energy: -143.039988 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -553.648003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.167144 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.216 local terms energy: -150.689100 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -557.329574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.329574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.539213 (E_RNA) where: Base-Base interactions energy: -409.116 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.006 local terms energy: -148.417004 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -50.890 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: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -540.768791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.768791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.969632 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.022 local terms energy: -140.354625 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -48.129 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: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -606.542202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.542202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.778922 (E_RNA) where: Base-Base interactions energy: -444.072 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.001 local terms energy: -162.706342 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -597.988619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.988619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307461 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.000 local terms energy: -162.922344 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -48.111 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: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -594.374339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.549685 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.001 local terms energy: -150.568561 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -582.392086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.392086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541466 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.003 local terms energy: -146.599437 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -582.822289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.822289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.950009 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.157 local terms energy: -143.593908 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -582.332401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.332401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.793093 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.005 local terms energy: -153.751801 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.250 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: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -566.791202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.791202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.037051 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.001 local terms energy: -148.630883 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -566.077493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.077493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948548 (E_RNA) where: Base-Base interactions energy: -405.183 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.007 local terms energy: -161.759119 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -554.092807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.092807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.212057 (E_RNA) where: Base-Base interactions energy: -408.082 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.002 local terms energy: -146.127710 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -562.729317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.729317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175041 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.001 local terms energy: -147.268337 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -49.047 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 16160206 moves confirmed later: 16402146 all moves confirmed: 32562352 percent of confirmed moves: 4.070294 current total energy: -587.927540 recalc. total energy: -587.927540 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16028510 moves confirmed later: 16260612 all moves confirmed: 32289122 percent of confirmed moves: 4.036140 current total energy: -569.120696 recalc. total energy: -569.120696 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13988573 moves confirmed later: 14190300 all moves confirmed: 28178873 percent of confirmed moves: 3.522359 current total energy: -564.865811 recalc. total energy: -564.865811 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 16101124 moves confirmed later: 16339400 all moves confirmed: 32440524 percent of confirmed moves: 4.055066 current total energy: -517.748849 recalc. total energy: -517.748849 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14493803 moves confirmed later: 14702851 all moves confirmed: 29196654 percent of confirmed moves: 3.649582 current total energy: -548.416606 recalc. total energy: -548.416606 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13818291 moves confirmed later: 14012372 all moves confirmed: 27830663 percent of confirmed moves: 3.478833 current total energy: -527.978748 recalc. total energy: -527.978748 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13774566 moves confirmed later: 13972832 all moves confirmed: 27747398 percent of confirmed moves: 3.468425 current total energy: -522.258691 recalc. total energy: -522.258691 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13898789 moves confirmed later: 14100901 all moves confirmed: 27999690 percent of confirmed moves: 3.499961 current total energy: -508.691931 recalc. total energy: -508.691931 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14159687 moves confirmed later: 14371392 all moves confirmed: 28531079 percent of confirmed moves: 3.566385 current total energy: -509.547597 recalc. total energy: -509.547597 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14157790 moves confirmed later: 14370530 all moves confirmed: 28528320 percent of confirmed moves: 3.566040 current total energy: -471.449139 recalc. total energy: -471.449139 out arg RESULTS//1/ID_190-752c0bfe_01 Time of doing 8000000 iterations: 5811.050 seconds