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LIG1.rtf
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* Topologies generated by
* CHARMM General Force Field (CGenFF) program version 2.5.1
*
36 1
! "penalty" is the highest penalty score of the associated parameters.
! Penalties lower than 10 indicate the analogy is fair; penalties between 10
! and 50 mean some basic validation is recommended; penalties higher than
! 50 indicate poor analogy and mandate extensive validation/optimization.
RESI lig 0.000 ! param penalty= 41.000 ; charge penalty= 27.929
GROUP ! CHARGE CH_PENALTY
ATOM S1 SG3O2 0.346 ! 0.359
ATOM N1 NG311 -0.528 ! 14.263
ATOM H1 HGP1 0.372 ! 0.320
ATOM O1 OG2P1 -0.393 ! 0.000
ATOM O2 OG2P1 -0.393 ! 0.000
ATOM C1 CG321 0.393 ! 15.866
ATOM N2 NG301 -0.667 ! 25.184
ATOM C2 CG2R61 0.394 ! 17.271
ATOM C3 CG2R61 -0.125 ! 0.318
ATOM C4 CG2R61 -0.099 ! 0.000
ATOM C5 CG2R61 -0.114 ! 0.000
ATOM C6 CG2R61 -0.103 ! 0.000
ATOM C7 CG2R61 0.112 ! 0.526
ATOM C8 CG311 0.182 ! 27.929
ATOM H2 HGA1 0.090 ! 0.434
ATOM C9 CG2O2 0.838 ! 23.273
ATOM C10 CG321 -0.203 ! 15.146
ATOM H3 HGA2 0.090 ! 0.300
ATOM H4 HGA2 0.090 ! 0.300
ATOM S2 SG311 -0.177 ! 14.222
ATOM C11 CG321 -0.035 ! 6.932
ATOM H5 HGA2 0.090 ! 0.000
ATOM H6 HGA2 0.090 ! 0.000
ATOM C12 CG2D1 -0.159 ! 8.725
ATOM H7 HGA4 0.150 ! 0.000
ATOM C13 CG2D1 -0.008 ! 0.000
ATOM C14 CG331 -0.274 ! 0.000
ATOM H8 HGA3 0.090 ! 0.000
ATOM H9 HGA3 0.090 ! 0.000
ATOM H10 HGA3 0.090 ! 0.000
ATOM C15 CG321 -0.183 ! 0.000
ATOM H11 HGA2 0.090 ! 0.000
ATOM H12 HGA2 0.090 ! 0.000
ATOM C16 CG321 -0.186 ! 0.000
ATOM H13 HGA2 0.090 ! 0.000
ATOM H14 HGA2 0.090 ! 0.000
ATOM C17 CG2D1 -0.153 ! 0.000
ATOM C18 CG2D1 0.016 ! 0.000
ATOM C19 CG331 -0.274 ! 0.000
ATOM H15 HGA3 0.090 ! 0.000
ATOM H16 HGA3 0.090 ! 0.000
ATOM H17 HGA3 0.090 ! 0.000
ATOM C20 CG321 -0.183 ! 0.000
ATOM H18 HGA2 0.090 ! 0.000
ATOM H19 HGA2 0.090 ! 0.000
ATOM C21 CG321 -0.184 ! 0.000
ATOM H20 HGA2 0.090 ! 0.000
ATOM H21 HGA2 0.090 ! 0.000
ATOM C22 CG2D1 -0.154 ! 0.000
ATOM H22 HGA4 0.150 ! 0.000
ATOM C23 CG2D1 -0.002 ! 0.000
ATOM C24 CG331 -0.272 ! 0.000
ATOM H23 HGA3 0.090 ! 0.000
ATOM H24 HGA3 0.090 ! 0.000
ATOM H25 HGA3 0.090 ! 0.000
ATOM C25 CG331 -0.272 ! 0.000
ATOM H26 HGA3 0.090 ! 0.000
ATOM H27 HGA3 0.090 ! 0.000
ATOM H28 HGA3 0.090 ! 0.000
ATOM O3 OG2D1 -0.613 ! 2.813
ATOM O4 OG302 -0.497 ! 8.203
ATOM C26 CG331 -0.012 ! 0.000
ATOM H29 HGA3 0.090 ! 0.000
ATOM H30 HGA3 0.090 ! 0.000
ATOM H31 HGA3 0.090 ! 0.000
ATOM H32 HGA2 0.090 ! 0.030
ATOM H33 HGA2 0.090 ! 0.030
ATOM H34 HGR61 0.115 ! 0.000
ATOM H35 HGR61 0.115 ! 0.000
ATOM H36 HGR61 0.115 ! 0.000
ATOM H37 HGR61 0.115 ! 0.000
ATOM H38 HGA4 0.150 ! 0.000
BOND S1 O2
BOND S1 O1
BOND N1 S1
BOND H1 N1
BOND C1 N1
BOND C1 H32
BOND C1 H33
BOND N2 C1
BOND N2 C2
BOND C2 C7
BOND C3 C2
BOND C3 C4
BOND C3 H34
BOND C4 C5
BOND C4 H35
BOND C5 C6
BOND C5 H36
BOND C6 H37
BOND C7 S1
BOND C7 C6
BOND C8 H2
BOND C8 C10
BOND C8 N2
BOND C9 O3
BOND C9 C8
BOND C10 H4
BOND C10 H3
BOND S2 C11
BOND S2 C10
BOND C11 H5
BOND C11 H6
BOND C12 C11
BOND H7 C12
BOND C13 C15
BOND C13 C12
BOND C14 H10
BOND C14 C13
BOND H8 C14
BOND H9 C14
BOND C15 H12
BOND C15 C16
BOND H11 C15
BOND C16 C17
BOND C16 H13
BOND H14 C16
BOND C17 H38
BOND C18 C19
BOND C18 C17
BOND C19 H15
BOND C19 H17
BOND H16 C19
BOND C20 C21
BOND C20 C18
BOND H18 C20
BOND H19 C20
BOND C21 H21
BOND C21 H20
BOND C22 C21
BOND H22 C22
BOND C23 C25
BOND C23 C22
BOND C24 H24
BOND C24 C23
BOND H23 C24
BOND H25 C24
BOND C25 H26
BOND H27 C25
BOND H28 C25
BOND O4 C9
BOND C26 H31
BOND C26 O4
BOND H29 C26
BOND H30 C26
IMPR C9 C8 O3 O4
END