USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 332 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 40 LYS NZ :NH3+ 137:sc= -0.115 (180deg=-0.834) USER MOD Set 1.2: A 42 THR OG1 : rot 177:sc= -0.833 USER MOD Set 2.1: A 24 ASN :FLIP amide:sc= -2.65! C(o=-7.1!,f=-6.4!) USER MOD Set 2.2: A 26 ASN : amide:sc= -3.76! C(o=-6.4!,f=-8.7!) USER MOD Single : A 1 GLY N :NH3+ 178:sc= 1.08 (180deg=1.08) USER MOD Single : A 2 SER OG : rot -79:sc= 1.31 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.1 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.086 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.911 K(o=0.91,f=-0.27) USER MOD Single : A 11 SER OG : rot 180:sc= 0.157 USER MOD Single : A 20 LYS NZ :NH3+ -119:sc= 1.28 (180deg=0.0343) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.00395 USER MOD Single : A 32 SER OG : rot -93:sc= 1.26 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.113 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.560 -2.050 12.885 1.00 0.00 N ATOM 2 CA GLY A 1 3.094 -1.843 12.971 1.00 0.00 C ATOM 3 C GLY A 1 2.518 -2.356 14.277 1.00 0.00 C ATOM 4 O GLY A 1 2.105 -1.568 15.127 1.00 0.00 O ATOM 0 H1 GLY A 1 4.904 -1.715 11.962 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.031 -1.518 13.644 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.774 -3.062 12.988 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.872 -0.780 12.871 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.608 -2.350 12.138 1.00 0.00 H new ATOM 10 N SER A 2 2.491 -3.675 14.437 1.00 0.00 N ATOM 11 CA SER A 2 1.935 -4.293 15.635 1.00 0.00 C ATOM 12 C SER A 2 2.837 -4.073 16.850 1.00 0.00 C ATOM 13 O SER A 2 2.361 -3.722 17.930 1.00 0.00 O ATOM 14 CB SER A 2 1.722 -5.788 15.394 1.00 0.00 C ATOM 15 OG SER A 2 1.471 -6.041 14.020 1.00 0.00 O ATOM 0 H SER A 2 2.849 -4.338 13.750 1.00 0.00 H new ATOM 0 HA SER A 2 0.976 -3.820 15.848 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.603 -6.343 15.717 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.884 -6.143 15.994 1.00 0.00 H new ATOM 0 HG SER A 2 0.538 -5.824 13.812 1.00 0.00 H new ATOM 21 N MET A 3 4.139 -4.277 16.674 1.00 0.00 N ATOM 22 CA MET A 3 5.093 -4.095 17.767 1.00 0.00 C ATOM 23 C MET A 3 5.362 -2.612 17.977 1.00 0.00 C ATOM 24 O MET A 3 4.907 -2.018 18.957 1.00 0.00 O ATOM 25 CB MET A 3 6.411 -4.837 17.490 1.00 0.00 C ATOM 26 CG MET A 3 6.498 -5.461 16.103 1.00 0.00 C ATOM 27 SD MET A 3 6.641 -4.233 14.790 1.00 0.00 S ATOM 28 CE MET A 3 7.974 -4.938 13.821 1.00 0.00 C ATOM 0 H MET A 3 4.558 -4.567 15.790 1.00 0.00 H new ATOM 0 HA MET A 3 4.656 -4.516 18.672 1.00 0.00 H new ATOM 0 HB2 MET A 3 7.240 -4.140 17.615 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.537 -5.621 18.237 1.00 0.00 H new ATOM 0 HG2 MET A 3 7.358 -6.129 16.064 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.612 -6.071 15.928 1.00 0.00 H new ATOM 0 HE1 MET A 3 8.184 -4.293 12.968 1.00 0.00 H new ATOM 0 HE2 MET A 3 8.867 -5.024 14.439 1.00 0.00 H new ATOM 0 HE3 MET A 3 7.682 -5.926 13.466 1.00 0.00 H new ATOM 38 N SER A 4 6.108 -2.020 17.055 1.00 0.00 N ATOM 39 CA SER A 4 6.331 -0.587 17.054 1.00 0.00 C ATOM 40 C SER A 4 5.287 0.086 16.167 1.00 0.00 C ATOM 41 O SER A 4 4.931 -0.452 15.117 1.00 0.00 O ATOM 42 CB SER A 4 7.742 -0.287 16.547 1.00 0.00 C ATOM 43 OG SER A 4 8.299 -1.432 15.917 1.00 0.00 O ATOM 0 H SER A 4 6.571 -2.517 16.294 1.00 0.00 H new ATOM 0 HA SER A 4 6.237 -0.197 18.067 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.712 0.544 15.843 1.00 0.00 H new ATOM 0 HB3 SER A 4 8.375 0.022 17.379 1.00 0.00 H new ATOM 0 HG SER A 4 9.201 -1.223 15.597 1.00 0.00 H new ATOM 49 N THR A 5 4.812 1.257 16.567 1.00 0.00 N ATOM 50 CA THR A 5 3.726 1.931 15.858 1.00 0.00 C ATOM 51 C THR A 5 4.211 2.633 14.584 1.00 0.00 C ATOM 52 O THR A 5 3.581 3.573 14.104 1.00 0.00 O ATOM 53 CB THR A 5 3.027 2.952 16.774 1.00 0.00 C ATOM 54 OG1 THR A 5 3.551 2.841 18.107 1.00 0.00 O ATOM 55 CG2 THR A 5 1.524 2.712 16.801 1.00 0.00 C ATOM 0 H THR A 5 5.161 1.764 17.381 1.00 0.00 H new ATOM 0 HA THR A 5 3.016 1.157 15.566 1.00 0.00 H new ATOM 0 HB THR A 5 3.215 3.952 16.384 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.106 3.493 18.689 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.050 3.445 17.454 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.122 2.811 15.793 1.00 0.00 H new ATOM 0 HG23 THR A 5 1.322 1.708 17.175 1.00 0.00 H new ATOM 63 N LYS A 6 5.323 2.166 14.040 1.00 0.00 N ATOM 64 CA LYS A 6 5.856 2.698 12.798 1.00 0.00 C ATOM 65 C LYS A 6 5.469 1.788 11.643 1.00 0.00 C ATOM 66 O LYS A 6 5.990 0.677 11.516 1.00 0.00 O ATOM 67 CB LYS A 6 7.376 2.818 12.885 1.00 0.00 C ATOM 68 CG LYS A 6 7.882 4.249 12.840 1.00 0.00 C ATOM 69 CD LYS A 6 9.373 4.313 13.122 1.00 0.00 C ATOM 70 CE LYS A 6 9.857 5.749 13.226 1.00 0.00 C ATOM 71 NZ LYS A 6 11.316 5.861 12.964 1.00 0.00 N ATOM 0 H LYS A 6 5.878 1.412 14.445 1.00 0.00 H new ATOM 0 HA LYS A 6 5.438 3.690 12.627 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.715 2.352 13.810 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.823 2.259 12.063 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.676 4.680 11.860 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.344 4.851 13.573 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.592 3.786 14.050 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.917 3.801 12.328 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.311 6.369 12.514 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.636 6.136 14.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.608 6.856 13.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.838 5.290 13.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.524 5.516 12.005 1.00 0.00 H new ATOM 85 N ASN A 7 4.535 2.241 10.826 1.00 0.00 N ATOM 86 CA ASN A 7 4.079 1.456 9.692 1.00 0.00 C ATOM 87 C ASN A 7 4.742 1.934 8.409 1.00 0.00 C ATOM 88 O ASN A 7 5.356 3.005 8.375 1.00 0.00 O ATOM 89 CB ASN A 7 2.554 1.531 9.566 1.00 0.00 C ATOM 90 CG ASN A 7 1.859 0.379 10.268 1.00 0.00 C ATOM 91 OD1 ASN A 7 2.157 -0.790 10.024 1.00 0.00 O ATOM 92 ND2 ASN A 7 0.931 0.703 11.154 1.00 0.00 N ATOM 0 H ASN A 7 4.078 3.147 10.926 1.00 0.00 H new ATOM 0 HA ASN A 7 4.362 0.417 9.859 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.203 2.474 9.986 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.279 1.530 8.511 1.00 0.00 H new ATOM 0 HD21 ASN A 7 0.434 -0.028 11.663 1.00 0.00 H new ATOM 0 HD22 ASN A 7 0.713 1.684 11.328 1.00 0.00 H new ATOM 99 N PHE A 8 4.629 1.133 7.360 1.00 0.00 N ATOM 100 CA PHE A 8 5.242 1.454 6.079 1.00 0.00 C ATOM 101 C PHE A 8 4.422 2.492 5.317 1.00 0.00 C ATOM 102 O PHE A 8 3.640 2.156 4.428 1.00 0.00 O ATOM 103 CB PHE A 8 5.402 0.189 5.231 1.00 0.00 C ATOM 104 CG PHE A 8 6.712 0.121 4.499 1.00 0.00 C ATOM 105 CD1 PHE A 8 7.873 -0.241 5.164 1.00 0.00 C ATOM 106 CD2 PHE A 8 6.785 0.424 3.149 1.00 0.00 C ATOM 107 CE1 PHE A 8 9.079 -0.304 4.494 1.00 0.00 C ATOM 108 CE2 PHE A 8 7.989 0.363 2.475 1.00 0.00 C ATOM 109 CZ PHE A 8 9.138 0.001 3.149 1.00 0.00 C ATOM 0 H PHE A 8 4.116 0.252 7.371 1.00 0.00 H new ATOM 0 HA PHE A 8 6.227 1.877 6.279 1.00 0.00 H new ATOM 0 HB2 PHE A 8 5.309 -0.685 5.875 1.00 0.00 H new ATOM 0 HB3 PHE A 8 4.588 0.140 4.508 1.00 0.00 H new ATOM 0 HD1 PHE A 8 7.834 -0.476 6.217 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.890 0.711 2.617 1.00 0.00 H new ATOM 0 HE1 PHE A 8 9.976 -0.592 5.022 1.00 0.00 H new ATOM 0 HE2 PHE A 8 8.031 0.598 1.422 1.00 0.00 H new ATOM 0 HZ PHE A 8 10.081 -0.044 2.625 1.00 0.00 H new ATOM 119 N ARG A 9 4.599 3.752 5.682 1.00 0.00 N ATOM 120 CA ARG A 9 3.960 4.844 4.971 1.00 0.00 C ATOM 121 C ARG A 9 4.941 5.449 3.975 1.00 0.00 C ATOM 122 O ARG A 9 6.020 5.905 4.358 1.00 0.00 O ATOM 123 CB ARG A 9 3.473 5.920 5.946 1.00 0.00 C ATOM 124 CG ARG A 9 2.510 6.918 5.318 1.00 0.00 C ATOM 125 CD ARG A 9 1.102 6.348 5.224 1.00 0.00 C ATOM 126 NE ARG A 9 0.131 7.340 4.756 1.00 0.00 N ATOM 127 CZ ARG A 9 -0.796 7.904 5.536 1.00 0.00 C ATOM 128 NH1 ARG A 9 -0.854 7.606 6.831 1.00 0.00 N ATOM 129 NH2 ARG A 9 -1.660 8.773 5.026 1.00 0.00 N ATOM 0 H ARG A 9 5.181 4.042 6.468 1.00 0.00 H new ATOM 0 HA ARG A 9 3.094 4.452 4.437 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.983 5.438 6.792 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.335 6.458 6.341 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.495 7.833 5.910 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.862 7.188 4.322 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.102 5.495 4.546 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.796 5.977 6.202 1.00 0.00 H new ATOM 0 HE ARG A 9 0.164 7.617 3.775 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.189 6.945 7.232 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.563 8.039 7.423 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.618 9.012 4.035 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.366 9.201 5.625 1.00 0.00 H new ATOM 143 N VAL A 10 4.567 5.437 2.703 1.00 0.00 N ATOM 144 CA VAL A 10 5.401 5.999 1.652 1.00 0.00 C ATOM 145 C VAL A 10 5.590 7.491 1.881 1.00 0.00 C ATOM 146 O VAL A 10 4.618 8.224 2.076 1.00 0.00 O ATOM 147 CB VAL A 10 4.784 5.769 0.253 1.00 0.00 C ATOM 148 CG1 VAL A 10 5.789 6.084 -0.844 1.00 0.00 C ATOM 149 CG2 VAL A 10 4.277 4.340 0.122 1.00 0.00 C ATOM 0 H VAL A 10 3.686 5.042 2.374 1.00 0.00 H new ATOM 0 HA VAL A 10 6.365 5.492 1.688 1.00 0.00 H new ATOM 0 HB VAL A 10 3.938 6.447 0.140 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.330 5.914 -1.818 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.098 7.126 -0.766 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.660 5.438 -0.736 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.846 4.196 -0.869 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.106 3.646 0.262 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.516 4.153 0.879 1.00 0.00 H new ATOM 159 N SER A 11 6.840 7.934 1.865 1.00 0.00 N ATOM 160 CA SER A 11 7.176 9.330 2.135 1.00 0.00 C ATOM 161 C SER A 11 6.625 10.259 1.064 1.00 0.00 C ATOM 162 O SER A 11 6.573 11.479 1.236 1.00 0.00 O ATOM 163 CB SER A 11 8.688 9.473 2.239 1.00 0.00 C ATOM 164 OG SER A 11 9.319 8.213 2.065 1.00 0.00 O ATOM 0 H SER A 11 7.647 7.342 1.666 1.00 0.00 H new ATOM 0 HA SER A 11 6.715 9.619 3.079 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.046 10.173 1.484 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.954 9.889 3.211 1.00 0.00 H new ATOM 0 HG SER A 11 10.291 8.322 2.133 1.00 0.00 H new ATOM 170 N ASP A 12 6.197 9.660 -0.028 1.00 0.00 N ATOM 171 CA ASP A 12 5.594 10.396 -1.134 1.00 0.00 C ATOM 172 C ASP A 12 4.176 10.824 -0.774 1.00 0.00 C ATOM 173 O ASP A 12 3.620 11.744 -1.372 1.00 0.00 O ATOM 174 CB ASP A 12 5.571 9.534 -2.397 1.00 0.00 C ATOM 175 CG ASP A 12 6.156 10.250 -3.595 1.00 0.00 C ATOM 176 OD1 ASP A 12 7.203 10.914 -3.442 1.00 0.00 O ATOM 177 OD2 ASP A 12 5.588 10.141 -4.698 1.00 0.00 O ATOM 0 H ASP A 12 6.254 8.653 -0.179 1.00 0.00 H new ATOM 0 HA ASP A 12 6.195 11.285 -1.324 1.00 0.00 H new ATOM 0 HB2 ASP A 12 6.130 8.616 -2.217 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.544 9.244 -2.617 1.00 0.00 H new ATOM 182 N GLY A 13 3.600 10.152 0.215 1.00 0.00 N ATOM 183 CA GLY A 13 2.265 10.482 0.667 1.00 0.00 C ATOM 184 C GLY A 13 1.272 9.382 0.365 1.00 0.00 C ATOM 185 O GLY A 13 0.160 9.383 0.883 1.00 0.00 O ATOM 0 H GLY A 13 4.039 9.379 0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.282 10.669 1.741 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.939 11.405 0.188 1.00 0.00 H new ATOM 189 N ASP A 14 1.681 8.437 -0.459 1.00 0.00 N ATOM 190 CA ASP A 14 0.802 7.348 -0.875 1.00 0.00 C ATOM 191 C ASP A 14 0.767 6.238 0.171 1.00 0.00 C ATOM 192 O ASP A 14 1.573 6.220 1.108 1.00 0.00 O ATOM 193 CB ASP A 14 1.261 6.774 -2.222 1.00 0.00 C ATOM 194 CG ASP A 14 1.263 7.809 -3.332 1.00 0.00 C ATOM 195 OD1 ASP A 14 2.110 8.725 -3.287 1.00 0.00 O ATOM 196 OD2 ASP A 14 0.430 7.713 -4.257 1.00 0.00 O ATOM 0 H ASP A 14 2.619 8.397 -0.858 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.203 7.755 -0.981 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.264 6.362 -2.113 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.606 5.949 -2.502 1.00 0.00 H new ATOM 201 N TRP A 15 -0.177 5.321 0.011 1.00 0.00 N ATOM 202 CA TRP A 15 -0.285 4.158 0.883 1.00 0.00 C ATOM 203 C TRP A 15 -0.402 2.900 0.029 1.00 0.00 C ATOM 204 O TRP A 15 -0.546 2.989 -1.188 1.00 0.00 O ATOM 205 CB TRP A 15 -1.484 4.293 1.839 1.00 0.00 C ATOM 206 CG TRP A 15 -2.819 4.124 1.179 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.421 4.997 0.323 1.00 0.00 C ATOM 208 CD2 TRP A 15 -3.724 3.020 1.331 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.631 4.501 -0.086 1.00 0.00 N ATOM 210 CE2 TRP A 15 -4.841 3.288 0.518 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.694 1.827 2.065 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -5.918 2.414 0.416 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -4.764 0.956 1.966 1.00 0.00 C ATOM 214 CH2 TRP A 15 -5.865 1.257 1.141 1.00 0.00 C ATOM 0 H TRP A 15 -0.886 5.361 -0.722 1.00 0.00 H new ATOM 0 HA TRP A 15 0.611 4.088 1.499 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.387 3.552 2.632 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.447 5.274 2.313 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -3.004 5.944 0.012 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.271 4.959 -0.734 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.850 1.592 2.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.766 2.642 -0.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.755 0.034 2.528 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.686 0.558 1.080 1.00 0.00 H new ATOM 225 N ILE A 16 -0.337 1.731 0.653 1.00 0.00 N ATOM 226 CA ILE A 16 -0.366 0.481 -0.094 1.00 0.00 C ATOM 227 C ILE A 16 -1.657 -0.299 0.171 1.00 0.00 C ATOM 228 O ILE A 16 -2.710 0.022 -0.380 1.00 0.00 O ATOM 229 CB ILE A 16 0.871 -0.396 0.226 1.00 0.00 C ATOM 230 CG1 ILE A 16 1.277 -0.256 1.698 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.033 -0.009 -0.676 1.00 0.00 C ATOM 232 CD1 ILE A 16 1.843 -1.529 2.291 1.00 0.00 C ATOM 0 H ILE A 16 -0.265 1.622 1.665 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.336 0.738 -1.153 1.00 0.00 H new ATOM 0 HB ILE A 16 0.608 -1.438 0.043 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.018 0.539 1.789 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.407 0.051 2.279 1.00 0.00 H new ATOM 0 HG21 ILE A 16 2.897 -0.631 -0.443 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.750 -0.157 -1.718 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.286 1.039 -0.514 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.109 -1.358 3.334 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.096 -2.321 2.232 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.732 -1.826 1.734 1.00 0.00 H new ATOM 243 N CYS A 17 -1.574 -1.309 1.020 1.00 0.00 N ATOM 244 CA CYS A 17 -2.714 -2.124 1.380 1.00 0.00 C ATOM 245 C CYS A 17 -2.546 -2.542 2.836 1.00 0.00 C ATOM 246 O CYS A 17 -1.414 -2.672 3.303 1.00 0.00 O ATOM 247 CB CYS A 17 -2.803 -3.352 0.455 1.00 0.00 C ATOM 248 SG CYS A 17 -4.447 -4.148 0.396 1.00 0.00 S ATOM 0 H CYS A 17 -0.707 -1.586 1.480 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.641 -1.563 1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.524 -3.050 -0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.069 -4.089 0.781 1.00 0.00 H new ATOM 253 N PRO A 18 -3.644 -2.715 3.590 1.00 0.00 N ATOM 254 CA PRO A 18 -3.568 -3.123 4.988 1.00 0.00 C ATOM 255 C PRO A 18 -2.924 -4.501 5.148 1.00 0.00 C ATOM 256 O PRO A 18 -2.306 -4.802 6.173 1.00 0.00 O ATOM 257 CB PRO A 18 -5.031 -3.166 5.444 1.00 0.00 C ATOM 258 CG PRO A 18 -5.762 -2.327 4.459 1.00 0.00 C ATOM 259 CD PRO A 18 -5.030 -2.506 3.164 1.00 0.00 C ATOM 0 HA PRO A 18 -2.952 -2.440 5.573 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.412 -4.187 5.454 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.141 -2.775 6.455 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.802 -2.642 4.370 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.771 -1.281 4.764 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.411 -3.358 2.600 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.126 -1.630 2.522 1.00 0.00 H new ATOM 267 N ASP A 19 -3.070 -5.327 4.115 1.00 0.00 N ATOM 268 CA ASP A 19 -2.532 -6.683 4.121 1.00 0.00 C ATOM 269 C ASP A 19 -1.091 -6.693 3.617 1.00 0.00 C ATOM 270 O ASP A 19 -0.558 -5.660 3.219 1.00 0.00 O ATOM 271 CB ASP A 19 -3.397 -7.607 3.258 1.00 0.00 C ATOM 272 CG ASP A 19 -3.214 -9.070 3.612 1.00 0.00 C ATOM 273 OD1 ASP A 19 -3.929 -9.566 4.505 1.00 0.00 O ATOM 274 OD2 ASP A 19 -2.339 -9.724 3.006 1.00 0.00 O ATOM 0 H ASP A 19 -3.561 -5.077 3.257 1.00 0.00 H new ATOM 0 HA ASP A 19 -2.544 -7.049 5.148 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.446 -7.336 3.379 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.148 -7.457 2.208 1.00 0.00 H new ATOM 279 N LYS A 20 -0.464 -7.859 3.632 1.00 0.00 N ATOM 280 CA LYS A 20 0.935 -7.972 3.248 1.00 0.00 C ATOM 281 C LYS A 20 1.091 -8.799 1.979 1.00 0.00 C ATOM 282 O LYS A 20 2.151 -8.794 1.356 1.00 0.00 O ATOM 283 CB LYS A 20 1.761 -8.591 4.382 1.00 0.00 C ATOM 284 CG LYS A 20 1.009 -8.728 5.698 1.00 0.00 C ATOM 285 CD LYS A 20 1.155 -7.479 6.548 1.00 0.00 C ATOM 286 CE LYS A 20 -0.075 -7.245 7.408 1.00 0.00 C ATOM 287 NZ LYS A 20 -0.281 -5.800 7.693 1.00 0.00 N ATOM 0 H LYS A 20 -0.901 -8.739 3.905 1.00 0.00 H new ATOM 0 HA LYS A 20 1.306 -6.966 3.051 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.106 -9.577 4.069 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.649 -7.980 4.545 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.046 -8.914 5.499 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.386 -9.591 6.247 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.034 -7.572 7.186 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.319 -6.616 5.903 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.954 -7.645 6.902 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.028 -7.790 8.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.237 -5.639 8.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.462 -5.244 7.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.212 -5.505 7.336 1.00 0.00 H new ATOM 301 N LYS A 21 0.039 -9.509 1.596 1.00 0.00 N ATOM 302 CA LYS A 21 0.079 -10.310 0.380 1.00 0.00 C ATOM 303 C LYS A 21 -0.164 -9.429 -0.837 1.00 0.00 C ATOM 304 O LYS A 21 0.308 -9.722 -1.934 1.00 0.00 O ATOM 305 CB LYS A 21 -0.945 -11.452 0.440 1.00 0.00 C ATOM 306 CG LYS A 21 -2.352 -11.060 0.016 1.00 0.00 C ATOM 307 CD LYS A 21 -3.386 -12.005 0.601 1.00 0.00 C ATOM 308 CE LYS A 21 -4.729 -11.319 0.771 1.00 0.00 C ATOM 309 NZ LYS A 21 -5.820 -12.043 0.062 1.00 0.00 N ATOM 0 H LYS A 21 -0.845 -9.547 2.104 1.00 0.00 H new ATOM 0 HA LYS A 21 1.070 -10.756 0.294 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.600 -12.266 -0.198 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.980 -11.838 1.459 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.562 -10.041 0.341 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.422 -11.068 -1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.498 -12.872 -0.050 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.039 -12.374 1.566 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.969 -11.251 1.832 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.665 -10.299 0.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.720 -11.541 0.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.604 -12.086 -0.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.899 -13.008 0.440 1.00 0.00 H new ATOM 323 N CYS A 22 -0.882 -8.330 -0.626 1.00 0.00 N ATOM 324 CA CYS A 22 -1.191 -7.393 -1.692 1.00 0.00 C ATOM 325 C CYS A 22 0.001 -6.478 -1.944 1.00 0.00 C ATOM 326 O CYS A 22 0.764 -6.674 -2.895 1.00 0.00 O ATOM 327 CB CYS A 22 -2.425 -6.572 -1.309 1.00 0.00 C ATOM 328 SG CYS A 22 -3.358 -5.877 -2.713 1.00 0.00 S ATOM 0 H CYS A 22 -1.262 -8.068 0.284 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.403 -7.944 -2.609 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.095 -7.203 -0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.111 -5.754 -0.661 1.00 0.00 H new ATOM 333 N GLY A 23 0.157 -5.485 -1.078 1.00 0.00 N ATOM 334 CA GLY A 23 1.253 -4.546 -1.206 1.00 0.00 C ATOM 335 C GLY A 23 1.102 -3.664 -2.425 1.00 0.00 C ATOM 336 O GLY A 23 2.086 -3.141 -2.949 1.00 0.00 O ATOM 0 H GLY A 23 -0.461 -5.313 -0.285 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.304 -3.924 -0.312 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.194 -5.093 -1.268 1.00 0.00 H new ATOM 340 N ASN A 24 -0.135 -3.511 -2.881 1.00 0.00 N ATOM 341 CA ASN A 24 -0.436 -2.691 -4.049 1.00 0.00 C ATOM 342 C ASN A 24 -0.138 -1.233 -3.767 1.00 0.00 C ATOM 343 O ASN A 24 -0.506 -0.719 -2.716 1.00 0.00 O ATOM 344 CB ASN A 24 -1.912 -2.829 -4.438 1.00 0.00 C ATOM 345 CG ASN A 24 -2.339 -1.808 -5.480 1.00 0.00 C ATOM 346 OD1 ASN A 24 -2.996 -0.748 -5.041 1.00 0.00 O flip ATOM 347 ND2 ASN A 24 -2.077 -1.972 -6.670 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.953 -3.948 -2.456 1.00 0.00 H new ATOM 0 HA ASN A 24 0.191 -3.039 -4.870 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -2.090 -3.833 -4.824 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.531 -2.715 -3.548 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.568 -2.803 -6.970 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.369 -1.277 -7.357 1.00 0.00 H new ATOM 354 N VAL A 25 0.505 -0.563 -4.706 1.00 0.00 N ATOM 355 CA VAL A 25 0.755 0.856 -4.557 1.00 0.00 C ATOM 356 C VAL A 25 -0.507 1.639 -4.885 1.00 0.00 C ATOM 357 O VAL A 25 -0.826 1.890 -6.049 1.00 0.00 O ATOM 358 CB VAL A 25 1.923 1.349 -5.437 1.00 0.00 C ATOM 359 CG1 VAL A 25 3.251 1.060 -4.754 1.00 0.00 C ATOM 360 CG2 VAL A 25 1.884 0.720 -6.823 1.00 0.00 C ATOM 0 H VAL A 25 0.859 -0.974 -5.570 1.00 0.00 H new ATOM 0 HA VAL A 25 1.042 1.026 -3.519 1.00 0.00 H new ATOM 0 HB VAL A 25 1.817 2.426 -5.564 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.068 1.412 -5.384 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.286 1.574 -3.794 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.352 -0.014 -4.595 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.721 1.091 -7.414 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.955 -0.364 -6.733 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.948 0.983 -7.315 1.00 0.00 H new ATOM 370 N ASN A 26 -1.245 1.989 -3.847 1.00 0.00 N ATOM 371 CA ASN A 26 -2.484 2.723 -4.010 1.00 0.00 C ATOM 372 C ASN A 26 -2.199 4.203 -4.140 1.00 0.00 C ATOM 373 O ASN A 26 -1.047 4.623 -4.230 1.00 0.00 O ATOM 374 CB ASN A 26 -3.429 2.477 -2.828 1.00 0.00 C ATOM 375 CG ASN A 26 -4.497 1.461 -3.140 1.00 0.00 C ATOM 376 OD1 ASN A 26 -5.363 1.695 -3.981 1.00 0.00 O ATOM 377 ND2 ASN A 26 -4.438 0.317 -2.468 1.00 0.00 N ATOM 0 H ASN A 26 -1.005 1.775 -2.879 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.970 2.368 -4.919 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.850 2.137 -1.969 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.900 3.418 -2.543 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.130 -0.412 -2.641 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.701 0.168 -1.779 1.00 0.00 H new ATOM 384 N PHE A 27 -3.261 4.981 -4.179 1.00 0.00 N ATOM 385 CA PHE A 27 -3.154 6.429 -4.172 1.00 0.00 C ATOM 386 C PHE A 27 -2.837 6.915 -2.752 1.00 0.00 C ATOM 387 O PHE A 27 -2.013 6.330 -2.054 1.00 0.00 O ATOM 388 CB PHE A 27 -4.473 7.033 -4.684 1.00 0.00 C ATOM 389 CG PHE A 27 -4.376 8.447 -5.189 1.00 0.00 C ATOM 390 CD1 PHE A 27 -3.153 9.014 -5.505 1.00 0.00 C ATOM 391 CD2 PHE A 27 -5.524 9.207 -5.339 1.00 0.00 C ATOM 392 CE1 PHE A 27 -3.079 10.315 -5.962 1.00 0.00 C ATOM 393 CE2 PHE A 27 -5.454 10.508 -5.795 1.00 0.00 C ATOM 394 CZ PHE A 27 -4.230 11.066 -6.105 1.00 0.00 C ATOM 0 H PHE A 27 -4.219 4.632 -4.216 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.345 6.750 -4.828 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.855 6.403 -5.487 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.206 7.001 -3.878 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.249 8.434 -5.393 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.485 8.777 -5.097 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.120 10.746 -6.208 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -6.357 11.089 -5.909 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.172 12.085 -6.458 1.00 0.00 H new ATOM 404 N ALA A 28 -3.516 7.957 -2.315 1.00 0.00 N ATOM 405 CA ALA A 28 -3.290 8.502 -0.989 1.00 0.00 C ATOM 406 C ALA A 28 -4.623 8.758 -0.308 1.00 0.00 C ATOM 407 O ALA A 28 -4.851 8.322 0.818 1.00 0.00 O ATOM 408 CB ALA A 28 -2.459 9.775 -1.068 1.00 0.00 C ATOM 0 H ALA A 28 -4.229 8.444 -2.858 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.730 7.779 -0.395 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.300 10.169 -0.064 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.496 9.553 -1.527 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.985 10.516 -1.669 1.00 0.00 H new ATOM 414 N ARG A 29 -5.513 9.451 -1.009 1.00 0.00 N ATOM 415 CA ARG A 29 -6.866 9.682 -0.514 1.00 0.00 C ATOM 416 C ARG A 29 -7.796 8.535 -0.912 1.00 0.00 C ATOM 417 O ARG A 29 -9.016 8.647 -0.806 1.00 0.00 O ATOM 418 CB ARG A 29 -7.409 11.021 -1.031 1.00 0.00 C ATOM 419 CG ARG A 29 -7.768 11.031 -2.509 1.00 0.00 C ATOM 420 CD ARG A 29 -7.833 12.451 -3.046 1.00 0.00 C ATOM 421 NE ARG A 29 -8.456 12.514 -4.366 1.00 0.00 N ATOM 422 CZ ARG A 29 -8.002 13.259 -5.374 1.00 0.00 C ATOM 423 NH1 ARG A 29 -6.913 14.006 -5.228 1.00 0.00 N ATOM 424 NH2 ARG A 29 -8.649 13.264 -6.530 1.00 0.00 N ATOM 0 H ARG A 29 -5.322 9.863 -1.922 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.826 9.724 0.574 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.295 11.286 -0.454 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.665 11.796 -0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.028 10.460 -3.070 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.729 10.539 -2.656 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.395 13.075 -2.351 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.825 12.863 -3.102 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.292 11.952 -4.527 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.415 14.013 -4.338 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.575 14.572 -6.006 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.491 12.699 -6.646 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.306 13.832 -7.304 1.00 0.00 H new ATOM 438 N ARG A 30 -7.211 7.431 -1.368 1.00 0.00 N ATOM 439 CA ARG A 30 -7.989 6.258 -1.738 1.00 0.00 C ATOM 440 C ARG A 30 -8.411 5.499 -0.491 1.00 0.00 C ATOM 441 O ARG A 30 -7.576 5.145 0.341 1.00 0.00 O ATOM 442 CB ARG A 30 -7.189 5.324 -2.657 1.00 0.00 C ATOM 443 CG ARG A 30 -7.437 5.569 -4.139 1.00 0.00 C ATOM 444 CD ARG A 30 -8.393 4.544 -4.731 1.00 0.00 C ATOM 445 NE ARG A 30 -7.921 4.016 -6.016 1.00 0.00 N ATOM 446 CZ ARG A 30 -7.915 4.713 -7.158 1.00 0.00 C ATOM 447 NH1 ARG A 30 -8.373 5.961 -7.190 1.00 0.00 N ATOM 448 NH2 ARG A 30 -7.480 4.148 -8.279 1.00 0.00 N ATOM 0 H ARG A 30 -6.204 7.326 -1.489 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.872 6.600 -2.278 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.126 5.447 -2.450 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.442 4.291 -2.421 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.846 6.570 -4.278 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.489 5.534 -4.676 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.520 3.721 -4.028 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.373 5.001 -4.867 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.575 3.057 -6.040 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.733 6.394 -6.339 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.365 6.485 -8.065 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.151 3.183 -8.269 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.476 4.680 -9.150 1.00 0.00 H new ATOM 462 N THR A 31 -9.700 5.258 -0.358 1.00 0.00 N ATOM 463 CA THR A 31 -10.219 4.508 0.770 1.00 0.00 C ATOM 464 C THR A 31 -10.280 3.021 0.440 1.00 0.00 C ATOM 465 O THR A 31 -10.529 2.190 1.308 1.00 0.00 O ATOM 466 CB THR A 31 -11.617 5.009 1.167 1.00 0.00 C ATOM 467 OG1 THR A 31 -11.866 6.288 0.567 1.00 0.00 O ATOM 468 CG2 THR A 31 -11.742 5.124 2.677 1.00 0.00 C ATOM 0 H THR A 31 -10.410 5.572 -1.019 1.00 0.00 H new ATOM 0 HA THR A 31 -9.543 4.660 1.611 1.00 0.00 H new ATOM 0 HB THR A 31 -12.352 4.288 0.810 1.00 0.00 H new ATOM 0 HG1 THR A 31 -12.759 6.601 0.822 1.00 0.00 H new ATOM 0 HG21 THR A 31 -12.740 5.480 2.933 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.578 4.147 3.131 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.998 5.828 3.051 1.00 0.00 H new ATOM 476 N SER A 32 -10.043 2.694 -0.824 1.00 0.00 N ATOM 477 CA SER A 32 -10.054 1.312 -1.269 1.00 0.00 C ATOM 478 C SER A 32 -8.847 1.018 -2.153 1.00 0.00 C ATOM 479 O SER A 32 -8.327 1.911 -2.825 1.00 0.00 O ATOM 480 CB SER A 32 -11.350 1.010 -2.029 1.00 0.00 C ATOM 481 OG SER A 32 -12.299 2.056 -1.860 1.00 0.00 O ATOM 0 H SER A 32 -9.840 3.372 -1.559 1.00 0.00 H new ATOM 0 HA SER A 32 -10.001 0.670 -0.390 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.132 0.881 -3.089 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.773 0.070 -1.674 1.00 0.00 H new ATOM 0 HG SER A 32 -12.892 1.842 -1.110 1.00 0.00 H new ATOM 487 N CYS A 33 -8.388 -0.227 -2.104 1.00 0.00 N ATOM 488 CA CYS A 33 -7.296 -0.696 -2.946 1.00 0.00 C ATOM 489 C CYS A 33 -7.646 -0.629 -4.423 1.00 0.00 C ATOM 490 O CYS A 33 -8.817 -0.586 -4.806 1.00 0.00 O ATOM 491 CB CYS A 33 -6.943 -2.134 -2.589 1.00 0.00 C ATOM 492 SG CYS A 33 -5.222 -2.633 -2.927 1.00 0.00 S ATOM 0 H CYS A 33 -8.763 -0.940 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.445 -0.039 -2.765 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -7.144 -2.286 -1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.609 -2.799 -3.138 1.00 0.00 H new ATOM 497 N ASP A 34 -6.607 -0.648 -5.233 1.00 0.00 N ATOM 498 CA ASP A 34 -6.743 -0.632 -6.675 1.00 0.00 C ATOM 499 C ASP A 34 -6.562 -2.036 -7.236 1.00 0.00 C ATOM 500 O ASP A 34 -7.092 -2.369 -8.297 1.00 0.00 O ATOM 501 CB ASP A 34 -5.704 0.310 -7.282 1.00 0.00 C ATOM 502 CG ASP A 34 -6.123 0.849 -8.630 1.00 0.00 C ATOM 503 OD1 ASP A 34 -7.147 1.563 -8.698 1.00 0.00 O ATOM 504 OD2 ASP A 34 -5.424 0.575 -9.628 1.00 0.00 O ATOM 0 H ASP A 34 -5.641 -0.675 -4.908 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.741 -0.278 -6.932 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -5.532 1.143 -6.600 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.756 -0.219 -7.385 1.00 0.00 H new ATOM 509 N ARG A 35 -5.820 -2.865 -6.505 1.00 0.00 N ATOM 510 CA ARG A 35 -5.501 -4.208 -6.967 1.00 0.00 C ATOM 511 C ARG A 35 -6.518 -5.220 -6.454 1.00 0.00 C ATOM 512 O ARG A 35 -7.248 -5.821 -7.235 1.00 0.00 O ATOM 513 CB ARG A 35 -4.097 -4.623 -6.515 1.00 0.00 C ATOM 514 CG ARG A 35 -3.136 -5.002 -7.643 1.00 0.00 C ATOM 515 CD ARG A 35 -3.834 -5.220 -8.980 1.00 0.00 C ATOM 516 NE ARG A 35 -3.403 -4.245 -9.985 1.00 0.00 N ATOM 517 CZ ARG A 35 -4.151 -3.847 -11.019 1.00 0.00 C ATOM 518 NH1 ARG A 35 -5.392 -4.293 -11.158 1.00 0.00 N ATOM 519 NH2 ARG A 35 -3.660 -2.993 -11.908 1.00 0.00 N ATOM 0 H ARG A 35 -5.430 -2.628 -5.593 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.535 -4.194 -8.056 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.659 -3.803 -5.946 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.187 -5.471 -5.836 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.389 -4.216 -7.755 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.603 -5.912 -7.367 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.625 -6.228 -9.339 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.913 -5.148 -8.843 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.470 -3.843 -9.889 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.780 -4.943 -10.474 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.959 -3.986 -11.949 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.709 -2.638 -11.803 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.233 -2.691 -12.696 1.00 0.00 H new ATOM 533 N CYS A 36 -6.564 -5.409 -5.141 1.00 0.00 N ATOM 534 CA CYS A 36 -7.446 -6.407 -4.568 1.00 0.00 C ATOM 535 C CYS A 36 -8.873 -5.869 -4.467 1.00 0.00 C ATOM 536 O CYS A 36 -9.834 -6.589 -4.736 1.00 0.00 O ATOM 537 CB CYS A 36 -6.913 -6.887 -3.213 1.00 0.00 C ATOM 538 SG CYS A 36 -6.974 -5.658 -1.873 1.00 0.00 S ATOM 0 H CYS A 36 -6.006 -4.889 -4.463 1.00 0.00 H new ATOM 0 HA CYS A 36 -7.473 -7.273 -5.229 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -7.484 -7.763 -2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.880 -7.209 -3.341 1.00 0.00 H new ATOM 543 N GLY A 37 -9.003 -4.603 -4.089 1.00 0.00 N ATOM 544 CA GLY A 37 -10.287 -3.928 -4.186 1.00 0.00 C ATOM 545 C GLY A 37 -11.032 -3.817 -2.867 1.00 0.00 C ATOM 546 O GLY A 37 -12.192 -3.405 -2.846 1.00 0.00 O ATOM 0 H GLY A 37 -8.245 -4.031 -3.717 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.129 -2.927 -4.587 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.913 -4.463 -4.900 1.00 0.00 H new ATOM 550 N ARG A 38 -10.385 -4.185 -1.771 1.00 0.00 N ATOM 551 CA ARG A 38 -11.015 -4.084 -0.455 1.00 0.00 C ATOM 552 C ARG A 38 -10.967 -2.647 0.065 1.00 0.00 C ATOM 553 O ARG A 38 -10.276 -1.796 -0.500 1.00 0.00 O ATOM 554 CB ARG A 38 -10.352 -5.040 0.540 1.00 0.00 C ATOM 555 CG ARG A 38 -8.852 -4.931 0.584 1.00 0.00 C ATOM 556 CD ARG A 38 -8.439 -3.757 1.429 1.00 0.00 C ATOM 557 NE ARG A 38 -7.154 -3.230 1.021 1.00 0.00 N ATOM 558 CZ ARG A 38 -6.938 -1.964 0.666 1.00 0.00 C ATOM 559 NH1 ARG A 38 -7.918 -1.070 0.728 1.00 0.00 N ATOM 560 NH2 ARG A 38 -5.732 -1.600 0.254 1.00 0.00 N ATOM 0 H ARG A 38 -9.434 -4.553 -1.761 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.061 -4.372 -0.560 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -10.750 -4.845 1.536 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -10.625 -6.063 0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -8.426 -5.848 0.990 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.459 -4.817 -0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -9.193 -2.973 1.357 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.393 -4.060 2.475 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.361 -3.871 1.004 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.845 -1.350 1.049 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.744 -0.103 0.454 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.979 -2.287 0.211 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.557 -0.633 -0.020 1.00 0.00 H new ATOM 574 N GLU A 39 -11.686 -2.382 1.145 1.00 0.00 N ATOM 575 CA GLU A 39 -11.682 -1.058 1.759 1.00 0.00 C ATOM 576 C GLU A 39 -10.582 -0.953 2.815 1.00 0.00 C ATOM 577 O GLU A 39 -10.125 -1.963 3.356 1.00 0.00 O ATOM 578 CB GLU A 39 -13.047 -0.756 2.380 1.00 0.00 C ATOM 579 CG GLU A 39 -14.187 -0.786 1.374 1.00 0.00 C ATOM 580 CD GLU A 39 -14.644 0.599 0.965 1.00 0.00 C ATOM 581 OE1 GLU A 39 -14.022 1.200 0.063 1.00 0.00 O ATOM 582 OE2 GLU A 39 -15.637 1.094 1.542 1.00 0.00 O ATOM 0 H GLU A 39 -12.280 -3.064 1.616 1.00 0.00 H new ATOM 0 HA GLU A 39 -11.480 -0.321 0.982 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -13.248 -1.482 3.168 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -13.014 0.226 2.852 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -13.869 -1.336 0.488 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -15.029 -1.330 1.802 1.00 0.00 H new ATOM 589 N LYS A 40 -10.142 0.268 3.084 1.00 0.00 N ATOM 590 CA LYS A 40 -9.070 0.509 4.039 1.00 0.00 C ATOM 591 C LYS A 40 -9.581 0.389 5.470 1.00 0.00 C ATOM 592 O LYS A 40 -10.309 1.259 5.956 1.00 0.00 O ATOM 593 CB LYS A 40 -8.457 1.896 3.810 1.00 0.00 C ATOM 594 CG LYS A 40 -7.373 2.261 4.812 1.00 0.00 C ATOM 595 CD LYS A 40 -6.534 3.439 4.335 1.00 0.00 C ATOM 596 CE LYS A 40 -7.292 4.760 4.425 1.00 0.00 C ATOM 597 NZ LYS A 40 -8.021 4.908 5.717 1.00 0.00 N ATOM 0 H LYS A 40 -10.514 1.113 2.651 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.300 -0.247 3.886 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.038 1.936 2.805 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -9.248 2.645 3.856 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.831 2.506 5.770 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.727 1.399 4.979 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.625 3.502 4.934 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.225 3.269 3.304 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.591 5.587 4.309 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.002 4.826 3.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.894 5.875 6.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.034 4.725 5.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.645 4.228 6.408 1.00 0.00 H new ATOM 611 N THR A 41 -9.196 -0.693 6.136 1.00 0.00 N ATOM 612 CA THR A 41 -9.576 -0.925 7.522 1.00 0.00 C ATOM 613 C THR A 41 -8.938 0.111 8.440 1.00 0.00 C ATOM 614 O THR A 41 -9.538 0.545 9.421 1.00 0.00 O ATOM 615 CB THR A 41 -9.141 -2.333 7.965 1.00 0.00 C ATOM 616 OG1 THR A 41 -7.975 -2.726 7.222 1.00 0.00 O ATOM 617 CG2 THR A 41 -10.255 -3.344 7.736 1.00 0.00 C ATOM 0 H THR A 41 -8.616 -1.429 5.733 1.00 0.00 H new ATOM 0 HA THR A 41 -10.660 -0.839 7.592 1.00 0.00 H new ATOM 0 HB THR A 41 -8.914 -2.308 9.031 1.00 0.00 H new ATOM 0 HG1 THR A 41 -7.694 -3.622 7.503 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.922 -4.331 8.057 1.00 0.00 H new ATOM 0 HG22 THR A 41 -11.134 -3.053 8.310 1.00 0.00 H new ATOM 0 HG23 THR A 41 -10.507 -3.373 6.676 1.00 0.00 H new ATOM 625 N THR A 42 -7.717 0.512 8.093 1.00 0.00 N ATOM 626 CA THR A 42 -6.958 1.486 8.868 1.00 0.00 C ATOM 627 C THR A 42 -6.638 0.947 10.262 1.00 0.00 C ATOM 628 O THR A 42 -6.948 1.567 11.279 1.00 0.00 O ATOM 629 CB THR A 42 -7.700 2.838 8.970 1.00 0.00 C ATOM 630 OG1 THR A 42 -8.458 3.068 7.772 1.00 0.00 O ATOM 631 CG2 THR A 42 -6.717 3.981 9.171 1.00 0.00 C ATOM 0 H THR A 42 -7.227 0.170 7.266 1.00 0.00 H new ATOM 0 HA THR A 42 -6.021 1.659 8.339 1.00 0.00 H new ATOM 0 HB THR A 42 -8.370 2.797 9.829 1.00 0.00 H new ATOM 0 HG1 THR A 42 -8.966 3.902 7.861 1.00 0.00 H new ATOM 0 HG21 THR A 42 -7.262 4.922 9.240 1.00 0.00 H new ATOM 0 HG22 THR A 42 -6.154 3.820 10.090 1.00 0.00 H new ATOM 0 HG23 THR A 42 -6.029 4.022 8.327 1.00 0.00 H new ATOM 639 N GLY A 43 -6.030 -0.230 10.294 1.00 0.00 N ATOM 640 CA GLY A 43 -5.570 -0.795 11.543 1.00 0.00 C ATOM 641 C GLY A 43 -4.064 -0.705 11.655 1.00 0.00 C ATOM 642 O GLY A 43 -3.350 -1.325 10.870 1.00 0.00 O ATOM 0 H GLY A 43 -5.847 -0.805 9.472 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -6.033 -0.268 12.377 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.882 -1.837 11.612 1.00 0.00 H new ATOM 646 N PRO A 44 -3.545 0.079 12.609 1.00 0.00 N ATOM 647 CA PRO A 44 -2.101 0.274 12.764 1.00 0.00 C ATOM 648 C PRO A 44 -1.388 -0.983 13.252 1.00 0.00 C ATOM 649 O PRO A 44 -0.248 -1.253 12.868 1.00 0.00 O ATOM 650 CB PRO A 44 -2.000 1.391 13.805 1.00 0.00 C ATOM 651 CG PRO A 44 -3.277 1.321 14.570 1.00 0.00 C ATOM 652 CD PRO A 44 -4.321 0.852 13.595 1.00 0.00 C ATOM 0 HA PRO A 44 -1.622 0.515 11.815 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.140 1.245 14.458 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.878 2.364 13.329 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.191 0.632 15.410 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.538 2.296 14.982 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -5.078 0.237 14.082 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -4.841 1.689 13.130 1.00 0.00 H new ATOM 660 N ILE A 45 -2.076 -1.751 14.076 1.00 0.00 N ATOM 661 CA ILE A 45 -1.502 -2.946 14.673 1.00 0.00 C ATOM 662 C ILE A 45 -1.795 -4.165 13.810 1.00 0.00 C ATOM 663 O ILE A 45 -0.844 -4.898 13.471 1.00 0.00 O ATOM 664 CB ILE A 45 -2.042 -3.190 16.100 1.00 0.00 C ATOM 665 CG1 ILE A 45 -3.410 -2.524 16.287 1.00 0.00 C ATOM 666 CG2 ILE A 45 -1.052 -2.674 17.135 1.00 0.00 C ATOM 667 CD1 ILE A 45 -4.433 -3.414 16.958 1.00 0.00 C ATOM 668 OXT ILE A 45 -2.978 -4.378 13.459 1.00 0.00 O ATOM 0 H ILE A 45 -3.041 -1.568 14.350 1.00 0.00 H new ATOM 0 HA ILE A 45 -0.425 -2.789 14.735 1.00 0.00 H new ATOM 0 HB ILE A 45 -2.166 -4.264 16.240 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -3.285 -1.618 16.880 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -3.791 -2.218 15.313 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -1.446 -2.853 18.136 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.101 -3.195 17.021 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.899 -1.604 16.991 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -5.375 -2.875 17.056 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -4.588 -4.309 16.355 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -4.074 -3.700 17.947 1.00 0.00 H new TER 679 ILE A 45 HETATM 680 ZN ZN A 46 -4.970 -4.583 -1.792 1.00 0.00 ZN