USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 306 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.187 K(o=-0.19,f=-1.6!) USER MOD Single : A 21 ASN : amide:sc= -2.83 X(o=-2.8,f=-3.2) USER MOD Single : A 22 LYS NZ :NH3+ 137:sc= -1.49! (180deg=-3.54!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0929 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00284 USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= -0.0144 (180deg=-0.149) USER MOD Single : A 33 SER OG : rot -140:sc= -0.0632 USER MOD Single : A 35 LYS NZ :NH3+ -166:sc= 0.914 (180deg=0.76) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -155:sc= -0.0407 (180deg=-0.804) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.329 6.798 24.354 1.00 0.00 N ATOM 2 CA GLY A 1 -10.503 6.268 23.685 1.00 0.00 C ATOM 3 C GLY A 1 -11.410 7.360 23.153 1.00 0.00 C ATOM 4 O GLY A 1 -12.601 7.391 23.460 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.742 6.012 24.699 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.779 7.374 23.685 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.624 7.388 25.158 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.189 5.627 22.861 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.062 5.642 24.381 1.00 0.00 H new ATOM 8 N SER A 2 -10.845 8.259 22.354 1.00 0.00 N ATOM 9 CA SER A 2 -11.609 9.361 21.782 1.00 0.00 C ATOM 10 C SER A 2 -11.992 9.064 20.335 1.00 0.00 C ATOM 11 O SER A 2 -11.599 8.040 19.776 1.00 0.00 O ATOM 12 CB SER A 2 -10.802 10.659 21.852 1.00 0.00 C ATOM 13 OG SER A 2 -10.316 10.888 23.163 1.00 0.00 O ATOM 0 H SER A 2 -9.860 8.246 22.088 1.00 0.00 H new ATOM 0 HA SER A 2 -12.523 9.478 22.364 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.966 10.609 21.155 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.427 11.496 21.541 1.00 0.00 H new ATOM 0 HG SER A 2 -9.802 11.722 23.180 1.00 0.00 H new ATOM 19 N SER A 3 -12.761 9.967 19.736 1.00 0.00 N ATOM 20 CA SER A 3 -13.201 9.801 18.355 1.00 0.00 C ATOM 21 C SER A 3 -12.161 10.351 17.384 1.00 0.00 C ATOM 22 O SER A 3 -11.448 11.305 17.694 1.00 0.00 O ATOM 23 CB SER A 3 -14.541 10.505 18.137 1.00 0.00 C ATOM 24 OG SER A 3 -15.625 9.651 18.461 1.00 0.00 O ATOM 0 H SER A 3 -13.092 10.821 20.185 1.00 0.00 H new ATOM 0 HA SER A 3 -13.323 8.735 18.164 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.587 11.405 18.751 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.623 10.824 17.098 1.00 0.00 H new ATOM 0 HG SER A 3 -16.470 10.125 18.315 1.00 0.00 H new ATOM 30 N GLY A 4 -12.080 9.742 16.205 1.00 0.00 N ATOM 31 CA GLY A 4 -11.125 10.183 15.205 1.00 0.00 C ATOM 32 C GLY A 4 -11.449 9.656 13.821 1.00 0.00 C ATOM 33 O GLY A 4 -12.559 9.184 13.574 1.00 0.00 O ATOM 0 H GLY A 4 -12.659 8.951 15.924 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.107 11.273 15.180 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.126 9.854 15.491 1.00 0.00 H new ATOM 37 N SER A 5 -10.479 9.737 12.917 1.00 0.00 N ATOM 38 CA SER A 5 -10.668 9.269 11.549 1.00 0.00 C ATOM 39 C SER A 5 -9.438 8.513 11.058 1.00 0.00 C ATOM 40 O SER A 5 -8.351 8.642 11.621 1.00 0.00 O ATOM 41 CB SER A 5 -10.960 10.449 10.620 1.00 0.00 C ATOM 42 OG SER A 5 -9.772 11.153 10.300 1.00 0.00 O ATOM 0 H SER A 5 -9.554 10.122 13.107 1.00 0.00 H new ATOM 0 HA SER A 5 -11.519 8.588 11.539 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.430 10.088 9.705 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.669 11.125 11.098 1.00 0.00 H new ATOM 0 HG SER A 5 -9.986 11.901 9.704 1.00 0.00 H new ATOM 48 N SER A 6 -9.617 7.723 10.004 1.00 0.00 N ATOM 49 CA SER A 6 -8.523 6.943 9.438 1.00 0.00 C ATOM 50 C SER A 6 -7.829 7.712 8.318 1.00 0.00 C ATOM 51 O SER A 6 -8.418 8.598 7.701 1.00 0.00 O ATOM 52 CB SER A 6 -9.044 5.606 8.907 1.00 0.00 C ATOM 53 OG SER A 6 -9.297 4.700 9.967 1.00 0.00 O ATOM 0 H SER A 6 -10.510 7.606 9.525 1.00 0.00 H new ATOM 0 HA SER A 6 -7.797 6.754 10.229 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.959 5.769 8.338 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.315 5.174 8.222 1.00 0.00 H new ATOM 0 HG SER A 6 -9.631 3.854 9.602 1.00 0.00 H new ATOM 59 N GLY A 7 -6.571 7.366 8.063 1.00 0.00 N ATOM 60 CA GLY A 7 -5.816 8.033 7.018 1.00 0.00 C ATOM 61 C GLY A 7 -4.415 8.405 7.463 1.00 0.00 C ATOM 62 O GLY A 7 -3.552 7.547 7.650 1.00 0.00 O ATOM 0 H GLY A 7 -6.061 6.636 8.561 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.756 7.382 6.145 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.347 8.933 6.709 1.00 0.00 H new ATOM 66 N PRO A 8 -4.173 9.713 7.637 1.00 0.00 N ATOM 67 CA PRO A 8 -2.868 10.226 8.063 1.00 0.00 C ATOM 68 C PRO A 8 -2.552 9.875 9.512 1.00 0.00 C ATOM 69 O PRO A 8 -3.455 9.632 10.312 1.00 0.00 O ATOM 70 CB PRO A 8 -3.012 11.741 7.899 1.00 0.00 C ATOM 71 CG PRO A 8 -4.475 11.997 8.016 1.00 0.00 C ATOM 72 CD PRO A 8 -5.155 10.790 7.431 1.00 0.00 C ATOM 0 HA PRO A 8 -2.052 9.796 7.482 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.454 12.277 8.666 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.628 12.073 6.935 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.764 12.141 9.057 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.757 12.902 7.479 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.098 10.576 7.935 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.383 10.930 6.374 1.00 0.00 H new ATOM 80 N GLU A 9 -1.265 9.850 9.844 1.00 0.00 N ATOM 81 CA GLU A 9 -0.831 9.528 11.198 1.00 0.00 C ATOM 82 C GLU A 9 -1.442 8.211 11.666 1.00 0.00 C ATOM 83 O GLU A 9 -1.905 8.097 12.800 1.00 0.00 O ATOM 84 CB GLU A 9 -1.216 10.652 12.162 1.00 0.00 C ATOM 85 CG GLU A 9 -0.429 11.934 11.947 1.00 0.00 C ATOM 86 CD GLU A 9 -0.317 12.768 13.209 1.00 0.00 C ATOM 87 OE1 GLU A 9 0.262 12.273 14.198 1.00 0.00 O ATOM 88 OE2 GLU A 9 -0.807 13.917 13.205 1.00 0.00 O ATOM 0 H GLU A 9 -0.505 10.049 9.194 1.00 0.00 H new ATOM 0 HA GLU A 9 0.254 9.423 11.189 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.279 10.865 12.052 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.064 10.309 13.186 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.571 11.687 11.589 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.910 12.525 11.167 1.00 0.00 H new ATOM 95 N GLY A 10 -1.440 7.217 10.782 1.00 0.00 N ATOM 96 CA GLY A 10 -1.997 5.921 11.122 1.00 0.00 C ATOM 97 C GLY A 10 -1.056 4.780 10.791 1.00 0.00 C ATOM 98 O GLY A 10 -1.207 4.119 9.764 1.00 0.00 O ATOM 0 H GLY A 10 -1.063 7.287 9.837 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.231 5.898 12.186 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.936 5.781 10.586 1.00 0.00 H new ATOM 102 N SER A 11 -0.079 4.549 11.663 1.00 0.00 N ATOM 103 CA SER A 11 0.894 3.483 11.456 1.00 0.00 C ATOM 104 C SER A 11 0.200 2.131 11.325 1.00 0.00 C ATOM 105 O SER A 11 -0.987 1.999 11.623 1.00 0.00 O ATOM 106 CB SER A 11 1.896 3.447 12.612 1.00 0.00 C ATOM 107 OG SER A 11 1.230 3.431 13.862 1.00 0.00 O ATOM 0 H SER A 11 0.059 5.086 12.519 1.00 0.00 H new ATOM 0 HA SER A 11 1.428 3.687 10.528 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.529 2.564 12.522 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.552 4.316 12.557 1.00 0.00 H new ATOM 0 HG SER A 11 1.891 3.406 14.585 1.00 0.00 H new ATOM 113 N TRP A 12 0.950 1.130 10.879 1.00 0.00 N ATOM 114 CA TRP A 12 0.408 -0.214 10.709 1.00 0.00 C ATOM 115 C TRP A 12 1.374 -1.263 11.246 1.00 0.00 C ATOM 116 O TRP A 12 2.497 -1.394 10.758 1.00 0.00 O ATOM 117 CB TRP A 12 0.111 -0.483 9.233 1.00 0.00 C ATOM 118 CG TRP A 12 1.294 -0.260 8.339 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.741 0.937 7.856 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.178 -1.260 7.822 1.00 0.00 C ATOM 121 NE1 TRP A 12 2.850 0.740 7.068 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.139 -0.598 7.032 1.00 0.00 C ATOM 123 CE3 TRP A 12 2.253 -2.649 7.950 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.159 -1.280 6.375 1.00 0.00 C ATOM 125 CZ3 TRP A 12 3.265 -3.325 7.296 1.00 0.00 C ATOM 126 CH2 TRP A 12 4.208 -2.640 6.517 1.00 0.00 C ATOM 0 H TRP A 12 1.934 1.223 10.629 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.520 -0.279 11.277 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.232 -1.512 9.120 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.706 0.163 8.911 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.290 1.896 8.063 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.373 1.472 6.588 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.532 -3.185 8.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.886 -0.754 5.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.331 -4.399 7.386 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.988 -3.197 6.019 1.00 0.00 H new ATOM 137 N ASP A 13 0.932 -2.008 12.253 1.00 0.00 N ATOM 138 CA ASP A 13 1.759 -3.048 12.855 1.00 0.00 C ATOM 139 C ASP A 13 1.717 -4.326 12.023 1.00 0.00 C ATOM 140 O ASP A 13 0.666 -4.953 11.882 1.00 0.00 O ATOM 141 CB ASP A 13 1.292 -3.338 14.282 1.00 0.00 C ATOM 142 CG ASP A 13 -0.174 -3.719 14.345 1.00 0.00 C ATOM 143 OD1 ASP A 13 -1.027 -2.840 14.103 1.00 0.00 O ATOM 144 OD2 ASP A 13 -0.469 -4.897 14.638 1.00 0.00 O ATOM 0 H ASP A 13 0.006 -1.911 12.670 1.00 0.00 H new ATOM 0 HA ASP A 13 2.788 -2.689 12.883 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.893 -4.145 14.701 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.463 -2.459 14.903 1.00 0.00 H new ATOM 149 N CYS A 14 2.865 -4.706 11.474 1.00 0.00 N ATOM 150 CA CYS A 14 2.960 -5.908 10.655 1.00 0.00 C ATOM 151 C CYS A 14 2.531 -7.141 11.445 1.00 0.00 C ATOM 152 O CYS A 14 2.631 -7.170 12.671 1.00 0.00 O ATOM 153 CB CYS A 14 4.391 -6.090 10.143 1.00 0.00 C ATOM 154 SG CYS A 14 4.599 -7.495 9.002 1.00 0.00 S ATOM 0 H CYS A 14 3.743 -4.199 11.581 1.00 0.00 H new ATOM 0 HA CYS A 14 2.288 -5.791 9.805 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.704 -5.176 9.638 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.056 -6.227 10.996 1.00 0.00 H new ATOM 159 N GLU A 15 2.052 -8.156 10.733 1.00 0.00 N ATOM 160 CA GLU A 15 1.606 -9.391 11.369 1.00 0.00 C ATOM 161 C GLU A 15 2.544 -10.546 11.030 1.00 0.00 C ATOM 162 O GLU A 15 2.746 -11.454 11.837 1.00 0.00 O ATOM 163 CB GLU A 15 0.181 -9.731 10.930 1.00 0.00 C ATOM 164 CG GLU A 15 -0.760 -8.538 10.938 1.00 0.00 C ATOM 165 CD GLU A 15 -0.336 -7.454 9.966 1.00 0.00 C ATOM 166 OE1 GLU A 15 0.374 -7.776 8.991 1.00 0.00 O ATOM 167 OE2 GLU A 15 -0.714 -6.284 10.182 1.00 0.00 O ATOM 0 H GLU A 15 1.963 -8.148 9.717 1.00 0.00 H new ATOM 0 HA GLU A 15 1.619 -9.239 12.448 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.210 -10.153 9.925 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.219 -10.502 11.588 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.767 -8.872 10.687 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.804 -8.121 11.944 1.00 0.00 H new ATOM 174 N LEU A 16 3.114 -10.505 9.831 1.00 0.00 N ATOM 175 CA LEU A 16 4.031 -11.548 9.383 1.00 0.00 C ATOM 176 C LEU A 16 5.185 -11.718 10.366 1.00 0.00 C ATOM 177 O LEU A 16 5.479 -12.828 10.810 1.00 0.00 O ATOM 178 CB LEU A 16 4.575 -11.215 7.993 1.00 0.00 C ATOM 179 CG LEU A 16 3.770 -11.754 6.810 1.00 0.00 C ATOM 180 CD1 LEU A 16 2.466 -10.987 6.658 1.00 0.00 C ATOM 181 CD2 LEU A 16 4.588 -11.679 5.530 1.00 0.00 C ATOM 0 H LEU A 16 2.958 -9.761 9.151 1.00 0.00 H new ATOM 0 HA LEU A 16 3.478 -12.486 9.334 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.638 -10.131 7.900 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.592 -11.601 7.921 1.00 0.00 H new ATOM 0 HG LEU A 16 3.532 -12.800 7.004 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.907 -11.385 5.811 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.873 -11.093 7.567 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.682 -9.932 6.487 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.999 -12.067 4.699 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.858 -10.642 5.331 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.494 -12.275 5.642 1.00 0.00 H new ATOM 193 N CYS A 17 5.835 -10.609 10.704 1.00 0.00 N ATOM 194 CA CYS A 17 6.956 -10.633 11.636 1.00 0.00 C ATOM 195 C CYS A 17 6.585 -9.951 12.950 1.00 0.00 C ATOM 196 O CYS A 17 7.374 -9.930 13.896 1.00 0.00 O ATOM 197 CB CYS A 17 8.175 -9.945 11.018 1.00 0.00 C ATOM 198 SG CYS A 17 7.909 -8.190 10.607 1.00 0.00 S ATOM 0 H CYS A 17 5.604 -9.682 10.346 1.00 0.00 H new ATOM 0 HA CYS A 17 7.202 -11.674 11.844 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.013 -10.022 11.711 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.461 -10.480 10.112 1.00 0.00 H new ATOM 203 N LEU A 18 5.380 -9.396 13.003 1.00 0.00 N ATOM 204 CA LEU A 18 4.903 -8.714 14.201 1.00 0.00 C ATOM 205 C LEU A 18 5.786 -7.515 14.532 1.00 0.00 C ATOM 206 O LEU A 18 6.116 -7.276 15.694 1.00 0.00 O ATOM 207 CB LEU A 18 4.872 -9.682 15.385 1.00 0.00 C ATOM 208 CG LEU A 18 3.839 -10.806 15.306 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.485 -10.258 14.883 1.00 0.00 C ATOM 210 CD2 LEU A 18 4.302 -11.889 14.343 1.00 0.00 C ATOM 0 H LEU A 18 4.715 -9.405 12.230 1.00 0.00 H new ATOM 0 HA LEU A 18 3.892 -8.355 14.007 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.860 -10.130 15.488 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.686 -9.108 16.293 1.00 0.00 H new ATOM 0 HG LEU A 18 3.736 -11.248 16.297 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.763 -11.073 14.832 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.148 -9.519 15.610 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.572 -9.789 13.903 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.554 -12.681 14.299 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.435 -11.460 13.350 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.249 -12.303 14.689 1.00 0.00 H new ATOM 222 N VAL A 19 6.163 -6.762 13.504 1.00 0.00 N ATOM 223 CA VAL A 19 7.005 -5.585 13.686 1.00 0.00 C ATOM 224 C VAL A 19 6.297 -4.324 13.205 1.00 0.00 C ATOM 225 O VAL A 19 5.765 -4.284 12.096 1.00 0.00 O ATOM 226 CB VAL A 19 8.342 -5.729 12.934 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.123 -4.425 12.978 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.161 -6.871 13.518 1.00 0.00 C ATOM 0 H VAL A 19 5.899 -6.946 12.536 1.00 0.00 H new ATOM 0 HA VAL A 19 7.205 -5.501 14.754 1.00 0.00 H new ATOM 0 HB VAL A 19 8.129 -5.961 11.891 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.064 -4.546 12.442 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.537 -3.634 12.509 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.328 -4.158 14.015 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.102 -6.959 12.975 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.366 -6.671 14.570 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.602 -7.803 13.428 1.00 0.00 H new ATOM 238 N GLN A 20 6.296 -3.295 14.047 1.00 0.00 N ATOM 239 CA GLN A 20 5.653 -2.031 13.708 1.00 0.00 C ATOM 240 C GLN A 20 6.366 -1.354 12.541 1.00 0.00 C ATOM 241 O GLN A 20 7.519 -1.662 12.243 1.00 0.00 O ATOM 242 CB GLN A 20 5.638 -1.100 14.921 1.00 0.00 C ATOM 243 CG GLN A 20 4.612 0.017 14.818 1.00 0.00 C ATOM 244 CD GLN A 20 4.094 0.460 16.172 1.00 0.00 C ATOM 245 OE1 GLN A 20 4.011 -0.336 17.109 1.00 0.00 O ATOM 246 NE2 GLN A 20 3.743 1.736 16.283 1.00 0.00 N ATOM 0 H GLN A 20 6.733 -3.312 14.968 1.00 0.00 H new ATOM 0 HA GLN A 20 4.626 -2.243 13.410 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.435 -1.687 15.817 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.628 -0.662 15.045 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.059 0.870 14.307 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.775 -0.319 14.205 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.828 2.360 15.481 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.388 2.092 17.171 1.00 0.00 H new ATOM 255 N ASN A 21 5.670 -0.431 11.885 1.00 0.00 N ATOM 256 CA ASN A 21 6.236 0.289 10.750 1.00 0.00 C ATOM 257 C ASN A 21 5.559 1.644 10.573 1.00 0.00 C ATOM 258 O ASN A 21 4.377 1.805 10.879 1.00 0.00 O ATOM 259 CB ASN A 21 6.091 -0.538 9.471 1.00 0.00 C ATOM 260 CG ASN A 21 6.666 -1.933 9.616 1.00 0.00 C ATOM 261 OD1 ASN A 21 7.884 -2.117 9.625 1.00 0.00 O ATOM 262 ND2 ASN A 21 5.791 -2.925 9.729 1.00 0.00 N ATOM 0 H ASN A 21 4.714 -0.164 12.120 1.00 0.00 H new ATOM 0 HA ASN A 21 7.295 0.455 10.949 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.036 -0.609 9.205 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.593 -0.025 8.651 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.119 -3.886 9.828 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.791 -2.726 9.717 1.00 0.00 H new ATOM 269 N LYS A 22 6.315 2.617 10.075 1.00 0.00 N ATOM 270 CA LYS A 22 5.789 3.959 9.855 1.00 0.00 C ATOM 271 C LYS A 22 4.669 3.941 8.819 1.00 0.00 C ATOM 272 O LYS A 22 4.783 3.293 7.779 1.00 0.00 O ATOM 273 CB LYS A 22 6.907 4.898 9.396 1.00 0.00 C ATOM 274 CG LYS A 22 8.009 5.080 10.425 1.00 0.00 C ATOM 275 CD LYS A 22 7.717 6.245 11.355 1.00 0.00 C ATOM 276 CE LYS A 22 7.968 7.580 10.671 1.00 0.00 C ATOM 277 NZ LYS A 22 6.783 8.036 9.894 1.00 0.00 N ATOM 0 H LYS A 22 7.295 2.501 9.816 1.00 0.00 H new ATOM 0 HA LYS A 22 5.382 4.322 10.799 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.342 4.509 8.475 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.478 5.872 9.159 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.118 4.166 11.009 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.958 5.248 9.917 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.680 6.195 11.688 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.342 6.167 12.245 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.222 8.330 11.420 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.827 7.491 10.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.632 9.052 10.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.946 7.867 8.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.942 7.508 10.202 1.00 0.00 H new ATOM 291 N ALA A 23 3.588 4.657 9.111 1.00 0.00 N ATOM 292 CA ALA A 23 2.449 4.725 8.203 1.00 0.00 C ATOM 293 C ALA A 23 2.903 4.995 6.772 1.00 0.00 C ATOM 294 O ALA A 23 2.441 4.348 5.832 1.00 0.00 O ATOM 295 CB ALA A 23 1.474 5.799 8.661 1.00 0.00 C ATOM 0 H ALA A 23 3.477 5.198 9.969 1.00 0.00 H new ATOM 0 HA ALA A 23 1.944 3.759 8.220 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.628 5.839 7.974 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.117 5.563 9.663 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.977 6.766 8.674 1.00 0.00 H new ATOM 301 N ASP A 24 3.810 5.953 6.615 1.00 0.00 N ATOM 302 CA ASP A 24 4.326 6.308 5.298 1.00 0.00 C ATOM 303 C ASP A 24 4.889 5.082 4.587 1.00 0.00 C ATOM 304 O ASP A 24 4.636 4.869 3.401 1.00 0.00 O ATOM 305 CB ASP A 24 5.408 7.382 5.424 1.00 0.00 C ATOM 306 CG ASP A 24 4.845 8.725 5.846 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.474 8.867 7.029 1.00 0.00 O ATOM 308 OD2 ASP A 24 4.775 9.634 4.992 1.00 0.00 O ATOM 0 H ASP A 24 4.203 6.497 7.383 1.00 0.00 H new ATOM 0 HA ASP A 24 3.501 6.702 4.705 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.153 7.059 6.151 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.921 7.491 4.468 1.00 0.00 H new ATOM 313 N SER A 25 5.656 4.279 5.319 1.00 0.00 N ATOM 314 CA SER A 25 6.259 3.077 4.756 1.00 0.00 C ATOM 315 C SER A 25 5.195 2.169 4.147 1.00 0.00 C ATOM 316 O SER A 25 4.271 1.728 4.832 1.00 0.00 O ATOM 317 CB SER A 25 7.036 2.318 5.834 1.00 0.00 C ATOM 318 OG SER A 25 7.957 3.170 6.494 1.00 0.00 O ATOM 0 H SER A 25 5.874 4.440 6.302 1.00 0.00 H new ATOM 0 HA SER A 25 6.947 3.381 3.967 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.340 1.897 6.560 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.569 1.482 5.382 1.00 0.00 H new ATOM 0 HG SER A 25 8.440 2.662 7.179 1.00 0.00 H new ATOM 324 N THR A 26 5.331 1.893 2.854 1.00 0.00 N ATOM 325 CA THR A 26 4.382 1.040 2.150 1.00 0.00 C ATOM 326 C THR A 26 4.620 -0.431 2.475 1.00 0.00 C ATOM 327 O THR A 26 3.674 -1.197 2.659 1.00 0.00 O ATOM 328 CB THR A 26 4.472 1.238 0.625 1.00 0.00 C ATOM 329 OG1 THR A 26 5.833 1.123 0.195 1.00 0.00 O ATOM 330 CG2 THR A 26 3.921 2.597 0.223 1.00 0.00 C ATOM 0 H THR A 26 6.090 2.248 2.273 1.00 0.00 H new ATOM 0 HA THR A 26 3.387 1.328 2.488 1.00 0.00 H new ATOM 0 HB THR A 26 3.874 0.464 0.144 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.881 1.248 -0.776 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.995 2.714 -0.858 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.876 2.670 0.525 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.496 3.382 0.713 1.00 0.00 H new ATOM 338 N LYS A 27 5.889 -0.819 2.544 1.00 0.00 N ATOM 339 CA LYS A 27 6.252 -2.198 2.849 1.00 0.00 C ATOM 340 C LYS A 27 6.917 -2.295 4.218 1.00 0.00 C ATOM 341 O LYS A 27 7.344 -1.289 4.785 1.00 0.00 O ATOM 342 CB LYS A 27 7.190 -2.750 1.773 1.00 0.00 C ATOM 343 CG LYS A 27 8.500 -1.988 1.660 1.00 0.00 C ATOM 344 CD LYS A 27 9.222 -2.311 0.363 1.00 0.00 C ATOM 345 CE LYS A 27 8.801 -1.372 -0.758 1.00 0.00 C ATOM 346 NZ LYS A 27 9.356 -0.003 -0.572 1.00 0.00 N ATOM 0 H LYS A 27 6.684 -0.198 2.393 1.00 0.00 H new ATOM 0 HA LYS A 27 5.339 -2.793 2.866 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.405 -3.796 1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.680 -2.724 0.810 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.305 -0.917 1.712 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.141 -2.237 2.506 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.299 -2.237 0.516 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.011 -3.341 0.075 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.138 -1.774 -1.714 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.713 -1.320 -0.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.314 0.514 -1.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.797 0.504 0.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.345 -0.069 -0.256 1.00 0.00 H new ATOM 360 N CYS A 28 7.004 -3.513 4.743 1.00 0.00 N ATOM 361 CA CYS A 28 7.619 -3.743 6.045 1.00 0.00 C ATOM 362 C CYS A 28 9.131 -3.556 5.973 1.00 0.00 C ATOM 363 O CYS A 28 9.700 -3.420 4.889 1.00 0.00 O ATOM 364 CB CYS A 28 7.291 -5.151 6.546 1.00 0.00 C ATOM 365 SG CYS A 28 7.483 -5.363 8.345 1.00 0.00 S ATOM 0 H CYS A 28 6.656 -4.356 4.286 1.00 0.00 H new ATOM 0 HA CYS A 28 7.213 -3.012 6.745 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.265 -5.394 6.270 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.936 -5.866 6.036 1.00 0.00 H new ATOM 370 N LEU A 29 9.777 -3.550 7.134 1.00 0.00 N ATOM 371 CA LEU A 29 11.224 -3.381 7.203 1.00 0.00 C ATOM 372 C LEU A 29 11.904 -4.676 7.637 1.00 0.00 C ATOM 373 O LEU A 29 13.021 -4.974 7.214 1.00 0.00 O ATOM 374 CB LEU A 29 11.579 -2.255 8.176 1.00 0.00 C ATOM 375 CG LEU A 29 11.439 -2.583 9.663 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.696 -3.266 10.180 1.00 0.00 C ATOM 377 CD2 LEU A 29 11.148 -1.322 10.463 1.00 0.00 C ATOM 0 H LEU A 29 9.322 -3.660 8.040 1.00 0.00 H new ATOM 0 HA LEU A 29 11.583 -3.120 6.207 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.608 -1.950 7.987 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.946 -1.396 7.953 1.00 0.00 H new ATOM 0 HG LEU A 29 10.601 -3.269 9.786 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.578 -3.492 11.240 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.860 -4.191 9.628 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.552 -2.605 10.043 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.052 -1.575 11.519 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.965 -0.612 10.333 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.219 -0.874 10.111 1.00 0.00 H new ATOM 389 N ALA A 30 11.221 -5.443 8.481 1.00 0.00 N ATOM 390 CA ALA A 30 11.757 -6.708 8.968 1.00 0.00 C ATOM 391 C ALA A 30 11.628 -7.801 7.913 1.00 0.00 C ATOM 392 O ALA A 30 12.625 -8.364 7.461 1.00 0.00 O ATOM 393 CB ALA A 30 11.050 -7.122 10.250 1.00 0.00 C ATOM 0 H ALA A 30 10.296 -5.210 8.841 1.00 0.00 H new ATOM 0 HA ALA A 30 12.817 -6.568 9.180 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.460 -8.068 10.602 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.199 -6.356 11.011 1.00 0.00 H new ATOM 0 HB3 ALA A 30 9.984 -7.239 10.056 1.00 0.00 H new ATOM 399 N CYS A 31 10.392 -8.099 7.524 1.00 0.00 N ATOM 400 CA CYS A 31 10.131 -9.126 6.523 1.00 0.00 C ATOM 401 C CYS A 31 9.992 -8.509 5.135 1.00 0.00 C ATOM 402 O CYS A 31 10.090 -9.204 4.124 1.00 0.00 O ATOM 403 CB CYS A 31 8.861 -9.902 6.878 1.00 0.00 C ATOM 404 SG CYS A 31 7.344 -8.893 6.863 1.00 0.00 S ATOM 0 H CYS A 31 9.555 -7.643 7.888 1.00 0.00 H new ATOM 0 HA CYS A 31 10.978 -9.813 6.513 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.743 -10.726 6.175 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.982 -10.342 7.868 1.00 0.00 H new ATOM 409 N GLU A 32 9.764 -7.200 5.094 1.00 0.00 N ATOM 410 CA GLU A 32 9.611 -6.491 3.830 1.00 0.00 C ATOM 411 C GLU A 32 8.377 -6.979 3.077 1.00 0.00 C ATOM 412 O GLU A 32 8.390 -7.098 1.852 1.00 0.00 O ATOM 413 CB GLU A 32 10.858 -6.676 2.962 1.00 0.00 C ATOM 414 CG GLU A 32 12.137 -6.191 3.623 1.00 0.00 C ATOM 415 CD GLU A 32 13.268 -5.997 2.632 1.00 0.00 C ATOM 416 OE1 GLU A 32 13.430 -6.858 1.741 1.00 0.00 O ATOM 417 OE2 GLU A 32 13.992 -4.986 2.747 1.00 0.00 O ATOM 0 H GLU A 32 9.681 -6.610 5.922 1.00 0.00 H new ATOM 0 HA GLU A 32 9.484 -5.431 4.051 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.965 -7.732 2.715 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.719 -6.141 2.023 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.942 -5.249 4.135 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.444 -6.910 4.383 1.00 0.00 H new ATOM 424 N SER A 33 7.311 -7.262 3.820 1.00 0.00 N ATOM 425 CA SER A 33 6.070 -7.742 3.225 1.00 0.00 C ATOM 426 C SER A 33 5.148 -6.577 2.876 1.00 0.00 C ATOM 427 O SER A 33 5.192 -5.525 3.513 1.00 0.00 O ATOM 428 CB SER A 33 5.358 -8.701 4.181 1.00 0.00 C ATOM 429 OG SER A 33 4.090 -9.079 3.674 1.00 0.00 O ATOM 0 H SER A 33 7.283 -7.167 4.835 1.00 0.00 H new ATOM 0 HA SER A 33 6.319 -8.274 2.307 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.971 -9.589 4.334 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.237 -8.226 5.154 1.00 0.00 H new ATOM 0 HG SER A 33 3.440 -9.109 4.407 1.00 0.00 H new ATOM 435 N ALA A 34 4.315 -6.774 1.859 1.00 0.00 N ATOM 436 CA ALA A 34 3.381 -5.741 1.426 1.00 0.00 C ATOM 437 C ALA A 34 2.420 -5.365 2.549 1.00 0.00 C ATOM 438 O ALA A 34 1.844 -6.233 3.205 1.00 0.00 O ATOM 439 CB ALA A 34 2.609 -6.209 0.202 1.00 0.00 C ATOM 0 H ALA A 34 4.268 -7.639 1.320 1.00 0.00 H new ATOM 0 HA ALA A 34 3.955 -4.853 1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.915 -5.429 -0.111 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.306 -6.421 -0.609 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.052 -7.113 0.447 1.00 0.00 H new ATOM 445 N LYS A 35 2.250 -4.065 2.765 1.00 0.00 N ATOM 446 CA LYS A 35 1.358 -3.572 3.807 1.00 0.00 C ATOM 447 C LYS A 35 -0.098 -3.860 3.458 1.00 0.00 C ATOM 448 O LYS A 35 -0.538 -3.676 2.323 1.00 0.00 O ATOM 449 CB LYS A 35 1.558 -2.068 4.009 1.00 0.00 C ATOM 450 CG LYS A 35 0.493 -1.426 4.882 1.00 0.00 C ATOM 451 CD LYS A 35 0.405 0.072 4.641 1.00 0.00 C ATOM 452 CE LYS A 35 -0.849 0.664 5.267 1.00 0.00 C ATOM 453 NZ LYS A 35 -2.043 0.477 4.397 1.00 0.00 N ATOM 0 H LYS A 35 2.719 -3.333 2.231 1.00 0.00 H new ATOM 0 HA LYS A 35 1.600 -4.092 4.734 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.536 -1.897 4.458 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.564 -1.577 3.036 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.474 -1.886 4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.719 -1.614 5.932 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.286 0.561 5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.406 0.270 3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.028 0.196 6.235 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.696 1.727 5.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.816 1.087 4.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.802 0.730 3.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.347 -0.517 4.433 1.00 0.00 H new ATOM 467 N PRO A 36 -0.867 -4.322 4.456 1.00 0.00 N ATOM 468 CA PRO A 36 -2.286 -4.642 4.278 1.00 0.00 C ATOM 469 C PRO A 36 -3.140 -3.397 4.064 1.00 0.00 C ATOM 470 O PRO A 36 -2.829 -2.324 4.579 1.00 0.00 O ATOM 471 CB PRO A 36 -2.662 -5.330 5.593 1.00 0.00 C ATOM 472 CG PRO A 36 -1.690 -4.799 6.589 1.00 0.00 C ATOM 473 CD PRO A 36 -0.410 -4.565 5.834 1.00 0.00 C ATOM 0 HA PRO A 36 -2.457 -5.258 3.395 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.688 -5.101 5.880 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.589 -6.414 5.508 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.055 -3.874 7.035 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.539 -5.508 7.403 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.141 -3.712 6.231 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.254 -5.428 5.891 1.00 0.00 H new ATOM 481 N GLY A 37 -4.220 -3.548 3.303 1.00 0.00 N ATOM 482 CA GLY A 37 -5.102 -2.427 3.036 1.00 0.00 C ATOM 483 C GLY A 37 -6.404 -2.855 2.389 1.00 0.00 C ATOM 484 O GLY A 37 -7.335 -3.282 3.073 1.00 0.00 O ATOM 0 H GLY A 37 -4.500 -4.427 2.867 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.317 -1.908 3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.593 -1.715 2.386 1.00 0.00 H new ATOM 488 N THR A 38 -6.472 -2.740 1.066 1.00 0.00 N ATOM 489 CA THR A 38 -7.671 -3.116 0.327 1.00 0.00 C ATOM 490 C THR A 38 -8.227 -4.447 0.821 1.00 0.00 C ATOM 491 O THR A 38 -9.435 -4.599 0.999 1.00 0.00 O ATOM 492 CB THR A 38 -7.391 -3.218 -1.184 1.00 0.00 C ATOM 493 OG1 THR A 38 -6.241 -4.039 -1.414 1.00 0.00 O ATOM 494 CG2 THR A 38 -7.165 -1.840 -1.787 1.00 0.00 C ATOM 0 H THR A 38 -5.711 -2.389 0.485 1.00 0.00 H new ATOM 0 HA THR A 38 -8.408 -2.331 0.500 1.00 0.00 H new ATOM 0 HB THR A 38 -8.261 -3.668 -1.663 1.00 0.00 H new ATOM 0 HG1 THR A 38 -6.070 -4.101 -2.377 1.00 0.00 H new ATOM 0 HG21 THR A 38 -6.969 -1.938 -2.855 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.053 -1.226 -1.636 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.310 -1.367 -1.303 1.00 0.00 H new ATOM 502 N LYS A 39 -7.337 -5.409 1.041 1.00 0.00 N ATOM 503 CA LYS A 39 -7.737 -6.728 1.516 1.00 0.00 C ATOM 504 C LYS A 39 -7.608 -6.822 3.033 1.00 0.00 C ATOM 505 O LYS A 39 -6.526 -6.626 3.587 1.00 0.00 O ATOM 506 CB LYS A 39 -6.885 -7.812 0.853 1.00 0.00 C ATOM 507 CG LYS A 39 -7.609 -9.136 0.683 1.00 0.00 C ATOM 508 CD LYS A 39 -8.521 -9.120 -0.532 1.00 0.00 C ATOM 509 CE LYS A 39 -7.794 -9.594 -1.781 1.00 0.00 C ATOM 510 NZ LYS A 39 -7.148 -8.466 -2.508 1.00 0.00 N ATOM 0 H LYS A 39 -6.333 -5.299 0.898 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.782 -6.882 1.247 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.558 -7.458 -0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -5.987 -7.973 1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.880 -9.940 0.582 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.196 -9.348 1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -9.385 -9.759 -0.348 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.899 -8.110 -0.691 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.038 -10.328 -1.504 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.499 -10.097 -2.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.040 -8.716 -3.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.740 -7.615 -2.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.212 -8.278 -2.096 1.00 0.00 H new ATOM 524 N SER A 40 -8.718 -7.123 3.699 1.00 0.00 N ATOM 525 CA SER A 40 -8.730 -7.240 5.153 1.00 0.00 C ATOM 526 C SER A 40 -7.988 -8.496 5.602 1.00 0.00 C ATOM 527 O SER A 40 -8.426 -9.616 5.343 1.00 0.00 O ATOM 528 CB SER A 40 -10.168 -7.271 5.672 1.00 0.00 C ATOM 529 OG SER A 40 -10.691 -5.961 5.804 1.00 0.00 O ATOM 0 H SER A 40 -9.621 -7.290 3.255 1.00 0.00 H new ATOM 0 HA SER A 40 -8.221 -6.370 5.567 1.00 0.00 H new ATOM 0 HB2 SER A 40 -10.792 -7.848 4.989 1.00 0.00 H new ATOM 0 HB3 SER A 40 -10.199 -7.777 6.637 1.00 0.00 H new ATOM 0 HG SER A 40 -11.612 -6.008 6.136 1.00 0.00 H new ATOM 535 N GLY A 41 -6.859 -8.299 6.278 1.00 0.00 N ATOM 536 CA GLY A 41 -6.074 -9.423 6.753 1.00 0.00 C ATOM 537 C GLY A 41 -6.791 -10.221 7.823 1.00 0.00 C ATOM 538 O GLY A 41 -6.879 -11.446 7.740 1.00 0.00 O ATOM 0 H GLY A 41 -6.475 -7.382 6.505 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.837 -10.077 5.914 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -5.127 -9.058 7.150 1.00 0.00 H new ATOM 542 N PHE A 42 -7.305 -9.526 8.832 1.00 0.00 N ATOM 543 CA PHE A 42 -8.016 -10.179 9.926 1.00 0.00 C ATOM 544 C PHE A 42 -8.882 -11.322 9.405 1.00 0.00 C ATOM 545 O PHE A 42 -8.851 -12.432 9.937 1.00 0.00 O ATOM 546 CB PHE A 42 -8.885 -9.165 10.673 1.00 0.00 C ATOM 547 CG PHE A 42 -9.114 -9.520 12.115 1.00 0.00 C ATOM 548 CD1 PHE A 42 -10.050 -10.479 12.466 1.00 0.00 C ATOM 549 CD2 PHE A 42 -8.393 -8.893 13.119 1.00 0.00 C ATOM 550 CE1 PHE A 42 -10.262 -10.808 13.792 1.00 0.00 C ATOM 551 CE2 PHE A 42 -8.601 -9.217 14.446 1.00 0.00 C ATOM 552 CZ PHE A 42 -9.537 -10.175 14.783 1.00 0.00 C ATOM 0 H PHE A 42 -7.243 -8.511 8.915 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.277 -10.591 10.614 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -8.413 -8.184 10.619 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -9.848 -9.083 10.170 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -10.621 -10.975 11.695 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -7.660 -8.143 12.861 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -10.993 -11.559 14.053 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -8.032 -8.722 15.219 1.00 0.00 H new ATOM 0 HZ PHE A 42 -9.702 -10.429 15.820 1.00 0.00 H new ATOM 562 N LYS A 43 -9.656 -11.043 8.362 1.00 0.00 N ATOM 563 CA LYS A 43 -10.531 -12.047 7.767 1.00 0.00 C ATOM 564 C LYS A 43 -9.726 -13.241 7.265 1.00 0.00 C ATOM 565 O LYS A 43 -10.006 -14.385 7.621 1.00 0.00 O ATOM 566 CB LYS A 43 -11.331 -11.436 6.614 1.00 0.00 C ATOM 567 CG LYS A 43 -12.551 -10.653 7.069 1.00 0.00 C ATOM 568 CD LYS A 43 -12.884 -9.529 6.102 1.00 0.00 C ATOM 569 CE LYS A 43 -14.362 -9.176 6.146 1.00 0.00 C ATOM 570 NZ LYS A 43 -15.186 -10.136 5.361 1.00 0.00 N ATOM 0 H LYS A 43 -9.695 -10.129 7.911 1.00 0.00 H new ATOM 0 HA LYS A 43 -11.221 -12.394 8.536 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -10.680 -10.777 6.040 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -11.651 -12.233 5.942 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -13.405 -11.325 7.155 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -12.370 -10.239 8.061 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -12.291 -8.648 6.348 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -12.610 -9.825 5.090 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -14.702 -9.167 7.181 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -14.506 -8.169 5.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -16.187 -9.860 5.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -14.879 -10.126 4.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -15.069 -11.093 5.750 1.00 0.00 H new ATOM 584 N GLY A 44 -8.723 -12.967 6.436 1.00 0.00 N ATOM 585 CA GLY A 44 -7.893 -14.030 5.899 1.00 0.00 C ATOM 586 C GLY A 44 -8.142 -14.272 4.424 1.00 0.00 C ATOM 587 O GLY A 44 -9.290 -14.363 3.988 1.00 0.00 O ATOM 0 H GLY A 44 -8.471 -12.028 6.127 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.843 -13.779 6.050 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.083 -14.950 6.452 1.00 0.00 H new ATOM 591 N PHE A 45 -7.065 -14.374 3.652 1.00 0.00 N ATOM 592 CA PHE A 45 -7.172 -14.604 2.216 1.00 0.00 C ATOM 593 C PHE A 45 -7.508 -16.064 1.923 1.00 0.00 C ATOM 594 O PHE A 45 -6.679 -16.953 2.115 1.00 0.00 O ATOM 595 CB PHE A 45 -5.867 -14.219 1.518 1.00 0.00 C ATOM 596 CG PHE A 45 -5.942 -14.301 0.020 1.00 0.00 C ATOM 597 CD1 PHE A 45 -6.527 -13.281 -0.714 1.00 0.00 C ATOM 598 CD2 PHE A 45 -5.427 -15.396 -0.654 1.00 0.00 C ATOM 599 CE1 PHE A 45 -6.598 -13.354 -2.092 1.00 0.00 C ATOM 600 CE2 PHE A 45 -5.494 -15.474 -2.033 1.00 0.00 C ATOM 601 CZ PHE A 45 -6.080 -14.451 -2.753 1.00 0.00 C ATOM 0 H PHE A 45 -6.108 -14.301 3.997 1.00 0.00 H new ATOM 0 HA PHE A 45 -7.979 -13.980 1.832 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -5.597 -13.203 1.805 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -5.069 -14.873 1.870 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -6.932 -12.420 -0.203 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -4.968 -16.198 -0.096 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.058 -12.554 -2.652 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -5.089 -16.333 -2.546 1.00 0.00 H new ATOM 0 HZ PHE A 45 -6.133 -14.509 -3.830 1.00 0.00 H new ATOM 611 N ASP A 46 -8.729 -16.301 1.457 1.00 0.00 N ATOM 612 CA ASP A 46 -9.176 -17.652 1.137 1.00 0.00 C ATOM 613 C ASP A 46 -10.103 -17.644 -0.075 1.00 0.00 C ATOM 614 O ASP A 46 -10.506 -16.585 -0.556 1.00 0.00 O ATOM 615 CB ASP A 46 -9.891 -18.274 2.337 1.00 0.00 C ATOM 616 CG ASP A 46 -11.351 -17.873 2.413 1.00 0.00 C ATOM 617 OD1 ASP A 46 -11.648 -16.830 3.031 1.00 0.00 O ATOM 618 OD2 ASP A 46 -12.197 -18.603 1.855 1.00 0.00 O ATOM 0 H ASP A 46 -9.427 -15.576 1.292 1.00 0.00 H new ATOM 0 HA ASP A 46 -8.298 -18.251 0.897 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -9.818 -19.360 2.277 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -9.386 -17.971 3.254 1.00 0.00 H new ATOM 623 N THR A 47 -10.437 -18.834 -0.566 1.00 0.00 N ATOM 624 CA THR A 47 -11.314 -18.965 -1.722 1.00 0.00 C ATOM 625 C THR A 47 -12.723 -18.481 -1.401 1.00 0.00 C ATOM 626 O THR A 47 -13.359 -17.869 -2.258 1.00 0.00 O ATOM 627 CB THR A 47 -11.383 -20.423 -2.213 1.00 0.00 C ATOM 628 OG1 THR A 47 -11.849 -21.273 -1.159 1.00 0.00 O ATOM 629 CG2 THR A 47 -10.019 -20.899 -2.689 1.00 0.00 C ATOM 0 H THR A 47 -10.113 -19.721 -0.180 1.00 0.00 H new ATOM 0 HA THR A 47 -10.891 -18.344 -2.511 1.00 0.00 H new ATOM 0 HB THR A 47 -12.079 -20.468 -3.051 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.892 -22.198 -1.480 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.093 -21.931 -3.031 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.680 -20.268 -3.511 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.306 -20.839 -1.867 1.00 0.00 H new TER 637 THR A 47 HETATM 638 ZN ZN A 201 6.923 -7.627 8.673 1.00 0.00 ZN