USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 484 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 26 LYS NZ :NH3+ -123:sc= 0.151 (180deg=0) USER MOD Set 1.2: A 28 THR OG1 : rot 180:sc= 0.146 USER MOD Set 2.1: A 19 GLN : amide:sc= -0.661 K(o=0.38,f=-1.2) USER MOD Set 2.2: A 38 SER OG : rot 139:sc= 1.04 USER MOD Single : A 1 TRP N :NH3+ 139:sc= 0.0832 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0.943 K(o=0.94,f=-0.17) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 148:sc= 1.23 (180deg=0.414) USER MOD Single : A 15 SER OG : rot 55:sc= 0.2 USER MOD Single : A 17 LYS NZ :NH3+ 164:sc= -0.184 (180deg=-0.555) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 17:sc= 0.00308 USER MOD Single : A 22 SER OG : rot 138:sc= 1.77 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.153 USER MOD Single : A 30 LYS NZ :NH3+ -148:sc= 0.00287 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0.309! C(o=0.31!,f=-9.2!) USER MOD Single : A 45 ASN : amide:sc= -0.168 K(o=-0.17,f=-1.4) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -163:sc= -0.0123 (180deg=-0.183) USER MOD Single : A 56 LYS NZ :NH3+ 132:sc= 0.00469 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 12.191 -13.018 3.209 1.00 0.00 N ATOM 2 CA TRP A 1 11.766 -11.955 2.347 1.00 0.00 C ATOM 3 C TRP A 1 12.894 -10.943 2.248 1.00 0.00 C ATOM 4 O TRP A 1 13.688 -10.759 3.168 1.00 0.00 O ATOM 5 CB TRP A 1 10.385 -11.356 2.808 1.00 0.00 C ATOM 6 CG TRP A 1 9.928 -10.040 2.206 1.00 0.00 C ATOM 7 CD1 TRP A 1 9.086 -9.797 1.162 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.381 -8.753 2.665 1.00 0.00 C ATOM 9 NE1 TRP A 1 8.978 -8.470 0.937 1.00 0.00 N ATOM 10 CE2 TRP A 1 9.789 -7.799 1.826 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.239 -8.370 3.701 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.043 -6.451 2.003 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.481 -7.004 3.891 1.00 0.00 C ATOM 14 CH2 TRP A 1 10.895 -6.055 3.043 1.00 0.00 C ATOM 0 H1 TRP A 1 11.404 -13.298 3.829 1.00 0.00 H new ATOM 0 H2 TRP A 1 12.487 -13.833 2.635 1.00 0.00 H new ATOM 0 H3 TRP A 1 12.991 -12.695 3.790 1.00 0.00 H new ATOM 0 HA TRP A 1 11.569 -12.325 1.341 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.616 -12.100 2.601 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.423 -11.230 3.890 1.00 0.00 H new ATOM 0 HD1 TRP A 1 8.576 -10.560 0.593 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.391 -8.035 0.225 1.00 0.00 H new ATOM 0 HE3 TRP A 1 11.703 -9.109 4.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.593 -5.717 1.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 12.123 -6.680 4.696 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.102 -5.006 3.193 1.00 0.00 H new ATOM 25 N GLN A 2 12.942 -10.234 1.097 1.00 0.00 N ATOM 26 CA GLN A 2 13.818 -9.135 0.726 1.00 0.00 C ATOM 27 C GLN A 2 12.862 -8.285 -0.098 1.00 0.00 C ATOM 28 O GLN A 2 12.022 -8.919 -0.742 1.00 0.00 O ATOM 29 CB GLN A 2 15.026 -9.623 -0.135 1.00 0.00 C ATOM 30 CG GLN A 2 16.095 -10.436 0.635 1.00 0.00 C ATOM 31 CD GLN A 2 16.758 -9.620 1.741 1.00 0.00 C ATOM 32 OE1 GLN A 2 17.783 -8.980 1.548 1.00 0.00 O ATOM 33 NE2 GLN A 2 16.193 -9.632 2.963 1.00 0.00 N ATOM 0 H GLN A 2 12.296 -10.452 0.338 1.00 0.00 H new ATOM 0 HA GLN A 2 14.279 -8.621 1.570 1.00 0.00 H new ATOM 0 HB2 GLN A 2 14.646 -10.235 -0.953 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.507 -8.754 -0.584 1.00 0.00 H new ATOM 0 HG2 GLN A 2 15.632 -11.322 1.068 1.00 0.00 H new ATOM 0 HG3 GLN A 2 16.856 -10.784 -0.063 1.00 0.00 H new ATOM 0 HE21 GLN A 2 15.339 -10.165 3.125 1.00 0.00 H new ATOM 0 HE22 GLN A 2 16.619 -9.108 3.727 1.00 0.00 H new ATOM 42 N PRO A 3 12.856 -6.926 -0.121 1.00 0.00 N ATOM 43 CA PRO A 3 11.784 -6.141 -0.742 1.00 0.00 C ATOM 44 C PRO A 3 11.740 -6.137 -2.298 1.00 0.00 C ATOM 45 O PRO A 3 12.753 -5.811 -2.914 1.00 0.00 O ATOM 46 CB PRO A 3 11.943 -4.707 -0.175 1.00 0.00 C ATOM 47 CG PRO A 3 13.385 -4.655 0.357 1.00 0.00 C ATOM 48 CD PRO A 3 13.703 -6.103 0.740 1.00 0.00 C ATOM 0 HA PRO A 3 10.830 -6.606 -0.493 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.778 -3.955 -0.947 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.221 -4.512 0.618 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.075 -4.284 -0.401 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.468 -3.990 1.216 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.758 -6.328 0.584 1.00 0.00 H new ATOM 0 HD3 PRO A 3 13.490 -6.287 1.793 1.00 0.00 H new ATOM 56 N PRO A 4 10.614 -6.556 -2.925 1.00 0.00 N ATOM 57 CA PRO A 4 10.372 -6.600 -4.373 1.00 0.00 C ATOM 58 C PRO A 4 9.710 -5.291 -4.888 1.00 0.00 C ATOM 59 O PRO A 4 10.264 -4.210 -4.700 1.00 0.00 O ATOM 60 CB PRO A 4 9.403 -7.808 -4.461 1.00 0.00 C ATOM 61 CG PRO A 4 8.568 -7.665 -3.212 1.00 0.00 C ATOM 62 CD PRO A 4 9.542 -7.205 -2.180 1.00 0.00 C ATOM 0 HA PRO A 4 11.272 -6.695 -4.981 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.791 -7.770 -5.362 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.941 -8.756 -4.481 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.762 -6.944 -3.350 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.105 -8.611 -2.931 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.075 -6.513 -1.479 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.921 -8.043 -1.595 1.00 0.00 H new ATOM 70 N TRP A 5 8.503 -5.386 -5.558 1.00 0.00 N ATOM 71 CA TRP A 5 7.707 -4.268 -6.093 1.00 0.00 C ATOM 72 C TRP A 5 6.999 -3.442 -5.039 1.00 0.00 C ATOM 73 O TRP A 5 7.423 -2.328 -4.754 1.00 0.00 O ATOM 74 CB TRP A 5 6.718 -4.540 -7.297 1.00 0.00 C ATOM 75 CG TRP A 5 5.689 -5.686 -7.345 1.00 0.00 C ATOM 76 CD1 TRP A 5 5.942 -6.928 -7.853 1.00 0.00 C ATOM 77 CD2 TRP A 5 4.238 -5.587 -7.282 1.00 0.00 C ATOM 78 NE1 TRP A 5 4.764 -7.622 -8.067 1.00 0.00 N ATOM 79 CE2 TRP A 5 3.711 -6.787 -7.810 1.00 0.00 C ATOM 80 CE3 TRP A 5 3.365 -4.620 -6.778 1.00 0.00 C ATOM 81 CZ2 TRP A 5 2.335 -7.007 -7.885 1.00 0.00 C ATOM 82 CZ3 TRP A 5 1.983 -4.825 -6.891 1.00 0.00 C ATOM 83 CH2 TRP A 5 1.472 -5.994 -7.455 1.00 0.00 C ATOM 0 H TRP A 5 8.062 -6.289 -5.734 1.00 0.00 H new ATOM 0 HA TRP A 5 8.524 -3.697 -6.534 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.150 -3.620 -7.434 1.00 0.00 H new ATOM 0 HB3 TRP A 5 7.345 -4.662 -8.180 1.00 0.00 H new ATOM 0 HD1 TRP A 5 6.928 -7.316 -8.060 1.00 0.00 H new ATOM 0 HE1 TRP A 5 4.693 -8.594 -8.367 1.00 0.00 H new ATOM 0 HE3 TRP A 5 3.749 -3.727 -6.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.945 -7.939 -8.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.303 -4.065 -6.536 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.404 -6.117 -7.560 1.00 0.00 H new ATOM 94 N TYR A 6 5.900 -3.963 -4.424 1.00 0.00 N ATOM 95 CA TYR A 6 4.951 -3.398 -3.437 1.00 0.00 C ATOM 96 C TYR A 6 5.496 -2.382 -2.439 1.00 0.00 C ATOM 97 O TYR A 6 5.058 -1.245 -2.273 1.00 0.00 O ATOM 98 CB TYR A 6 4.260 -4.590 -2.656 1.00 0.00 C ATOM 99 CG TYR A 6 4.417 -5.944 -3.317 1.00 0.00 C ATOM 100 CD1 TYR A 6 3.553 -6.378 -4.326 1.00 0.00 C ATOM 101 CD2 TYR A 6 5.386 -6.850 -2.851 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.657 -7.664 -4.877 1.00 0.00 C ATOM 103 CE2 TYR A 6 5.466 -8.163 -3.383 1.00 0.00 C ATOM 104 CZ TYR A 6 4.642 -8.532 -4.438 1.00 0.00 C ATOM 105 OH TYR A 6 4.784 -9.787 -5.056 1.00 0.00 O ATOM 0 H TYR A 6 5.628 -4.921 -4.644 1.00 0.00 H new ATOM 0 HA TYR A 6 4.251 -2.815 -4.036 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.677 -4.640 -1.650 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.197 -4.372 -2.550 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.788 -5.708 -4.690 1.00 0.00 H new ATOM 0 HD2 TYR A 6 6.077 -6.543 -2.080 1.00 0.00 H new ATOM 0 HE1 TYR A 6 2.967 -7.978 -5.646 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.166 -8.873 -2.968 1.00 0.00 H new ATOM 0 HH TYR A 6 5.520 -10.278 -4.634 1.00 0.00 H new ATOM 115 N CYS A 7 6.594 -2.812 -1.798 1.00 0.00 N ATOM 116 CA CYS A 7 7.366 -2.177 -0.745 1.00 0.00 C ATOM 117 C CYS A 7 8.188 -0.982 -1.164 1.00 0.00 C ATOM 118 O CYS A 7 8.770 -0.306 -0.334 1.00 0.00 O ATOM 119 CB CYS A 7 8.302 -3.209 -0.054 1.00 0.00 C ATOM 120 SG CYS A 7 7.537 -4.836 -0.193 1.00 0.00 S ATOM 0 H CYS A 7 6.999 -3.716 -2.041 1.00 0.00 H new ATOM 0 HA CYS A 7 6.610 -1.796 -0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.284 -3.208 -0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.451 -2.946 0.993 1.00 0.00 H new ATOM 125 N LYS A 8 8.250 -0.737 -2.482 1.00 0.00 N ATOM 126 CA LYS A 8 8.963 0.324 -3.161 1.00 0.00 C ATOM 127 C LYS A 8 8.018 0.909 -4.201 1.00 0.00 C ATOM 128 O LYS A 8 8.464 1.622 -5.094 1.00 0.00 O ATOM 129 CB LYS A 8 10.218 -0.252 -3.924 1.00 0.00 C ATOM 130 CG LYS A 8 11.408 -0.686 -3.013 1.00 0.00 C ATOM 131 CD LYS A 8 12.475 -1.373 -3.886 1.00 0.00 C ATOM 132 CE LYS A 8 13.911 -1.427 -3.346 1.00 0.00 C ATOM 133 NZ LYS A 8 14.001 -2.250 -2.127 1.00 0.00 N ATOM 0 H LYS A 8 7.756 -1.335 -3.145 1.00 0.00 H new ATOM 0 HA LYS A 8 9.294 1.067 -2.435 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.901 -1.112 -4.514 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.575 0.502 -4.625 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.834 0.182 -2.509 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.060 -1.367 -2.236 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.148 -2.396 -4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.498 -0.865 -4.850 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.573 -1.834 -4.110 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.257 -0.416 -3.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.932 -2.712 -2.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.879 -1.645 -1.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.255 -2.975 -2.142 1.00 0.00 H new ATOM 147 N GLU A 9 6.696 0.573 -4.177 1.00 0.00 N ATOM 148 CA GLU A 9 5.792 0.881 -5.278 1.00 0.00 C ATOM 149 C GLU A 9 4.968 2.158 -5.103 1.00 0.00 C ATOM 150 O GLU A 9 4.360 2.307 -4.041 1.00 0.00 O ATOM 151 CB GLU A 9 4.887 -0.323 -5.566 1.00 0.00 C ATOM 152 CG GLU A 9 4.150 -0.274 -6.924 1.00 0.00 C ATOM 153 CD GLU A 9 5.085 -0.414 -8.142 1.00 0.00 C ATOM 154 OE1 GLU A 9 6.305 -0.682 -7.987 1.00 0.00 O ATOM 155 OE2 GLU A 9 4.552 -0.240 -9.267 1.00 0.00 O ATOM 0 H GLU A 9 6.251 0.089 -3.397 1.00 0.00 H new ATOM 0 HA GLU A 9 6.432 1.085 -6.136 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.491 -1.230 -5.530 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.146 -0.401 -4.770 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.408 -1.072 -6.953 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.608 0.669 -7.000 1.00 0.00 H new ATOM 162 N PRO A 10 4.827 3.069 -6.110 1.00 0.00 N ATOM 163 CA PRO A 10 4.246 4.401 -5.952 1.00 0.00 C ATOM 164 C PRO A 10 2.759 4.451 -5.606 1.00 0.00 C ATOM 165 O PRO A 10 1.935 3.974 -6.379 1.00 0.00 O ATOM 166 CB PRO A 10 4.515 5.111 -7.304 1.00 0.00 C ATOM 167 CG PRO A 10 5.754 4.398 -7.828 1.00 0.00 C ATOM 168 CD PRO A 10 5.450 2.959 -7.428 1.00 0.00 C ATOM 0 HA PRO A 10 4.707 4.882 -5.089 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.672 5.009 -7.987 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.690 6.179 -7.171 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.870 4.511 -8.906 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.670 4.770 -7.368 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.782 2.481 -8.144 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.358 2.358 -7.389 1.00 0.00 H new ATOM 176 N VAL A 11 2.414 5.075 -4.457 1.00 0.00 N ATOM 177 CA VAL A 11 1.064 5.299 -3.930 1.00 0.00 C ATOM 178 C VAL A 11 0.254 6.322 -4.764 1.00 0.00 C ATOM 179 O VAL A 11 0.800 7.317 -5.233 1.00 0.00 O ATOM 180 CB VAL A 11 1.187 5.633 -2.442 1.00 0.00 C ATOM 181 CG1 VAL A 11 1.940 6.963 -2.163 1.00 0.00 C ATOM 182 CG2 VAL A 11 -0.168 5.560 -1.725 1.00 0.00 C ATOM 0 H VAL A 11 3.127 5.459 -3.836 1.00 0.00 H new ATOM 0 HA VAL A 11 0.467 4.392 -4.023 1.00 0.00 H new ATOM 0 HB VAL A 11 1.818 4.855 -2.012 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.989 7.135 -1.088 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.951 6.901 -2.567 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.410 7.788 -2.639 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.036 5.804 -0.671 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.858 6.271 -2.178 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.574 4.552 -1.816 1.00 0.00 H new ATOM 192 N ARG A 12 -1.045 6.041 -5.050 1.00 0.00 N ATOM 193 CA ARG A 12 -1.897 6.815 -5.953 1.00 0.00 C ATOM 194 C ARG A 12 -3.342 6.826 -5.495 1.00 0.00 C ATOM 195 O ARG A 12 -3.901 5.739 -5.324 1.00 0.00 O ATOM 196 CB ARG A 12 -1.909 6.237 -7.367 1.00 0.00 C ATOM 197 CG ARG A 12 -0.613 6.596 -8.068 1.00 0.00 C ATOM 198 CD ARG A 12 -0.683 6.375 -9.538 1.00 0.00 C ATOM 199 NE ARG A 12 -1.651 7.339 -10.152 1.00 0.00 N ATOM 200 CZ ARG A 12 -1.879 7.382 -11.463 1.00 0.00 C ATOM 201 NH1 ARG A 12 -1.381 6.497 -12.309 1.00 0.00 N ATOM 202 NH2 ARG A 12 -2.649 8.346 -11.926 1.00 0.00 N ATOM 0 H ARG A 12 -1.530 5.243 -4.639 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.474 7.820 -5.946 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.027 5.154 -7.328 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.759 6.630 -7.925 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.374 7.641 -7.871 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.199 6.000 -7.652 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.304 6.505 -9.982 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.994 5.351 -9.746 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.154 7.986 -9.544 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.793 5.738 -11.965 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.585 6.573 -13.305 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.050 9.031 -11.285 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.844 8.408 -12.925 1.00 0.00 H new ATOM 216 N ILE A 13 -3.960 8.038 -5.333 1.00 0.00 N ATOM 217 CA ILE A 13 -5.363 8.255 -4.989 1.00 0.00 C ATOM 218 C ILE A 13 -6.202 8.685 -6.197 1.00 0.00 C ATOM 219 O ILE A 13 -7.350 8.263 -6.331 1.00 0.00 O ATOM 220 CB ILE A 13 -5.548 9.142 -3.760 1.00 0.00 C ATOM 221 CG1 ILE A 13 -6.951 8.937 -3.177 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.266 10.631 -3.960 1.00 0.00 C ATOM 223 CD1 ILE A 13 -7.269 9.639 -1.846 1.00 0.00 C ATOM 0 H ILE A 13 -3.452 8.915 -5.449 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.760 7.285 -4.691 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.779 8.815 -3.060 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.677 9.273 -3.918 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.107 7.867 -3.040 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.430 11.162 -3.022 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.232 10.766 -4.278 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.935 11.029 -4.723 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.292 9.409 -1.549 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.581 9.289 -1.077 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.160 10.717 -1.968 1.00 0.00 H new ATOM 235 N GLY A 14 -5.610 9.522 -7.099 1.00 0.00 N ATOM 236 CA GLY A 14 -6.184 10.018 -8.367 1.00 0.00 C ATOM 237 C GLY A 14 -7.316 11.018 -8.263 1.00 0.00 C ATOM 238 O GLY A 14 -8.052 11.074 -7.280 1.00 0.00 O ATOM 0 H GLY A 14 -4.669 9.883 -6.943 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.381 10.474 -8.947 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.541 9.160 -8.936 1.00 0.00 H new ATOM 242 N SER A 15 -7.502 11.860 -9.310 1.00 0.00 N ATOM 243 CA SER A 15 -8.522 12.915 -9.381 1.00 0.00 C ATOM 244 C SER A 15 -9.811 12.445 -10.057 1.00 0.00 C ATOM 245 O SER A 15 -10.111 12.821 -11.191 1.00 0.00 O ATOM 246 CB SER A 15 -7.950 14.165 -10.119 1.00 0.00 C ATOM 247 OG SER A 15 -7.457 13.830 -11.417 1.00 0.00 O ATOM 0 H SER A 15 -6.924 11.815 -10.149 1.00 0.00 H new ATOM 0 HA SER A 15 -8.780 13.180 -8.356 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.728 14.923 -10.209 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.147 14.602 -9.526 1.00 0.00 H new ATOM 0 HG SER A 15 -8.161 13.379 -11.928 1.00 0.00 H new ATOM 253 N CYS A 16 -10.583 11.580 -9.359 1.00 0.00 N ATOM 254 CA CYS A 16 -11.799 10.971 -9.894 1.00 0.00 C ATOM 255 C CYS A 16 -13.009 11.193 -8.999 1.00 0.00 C ATOM 256 O CYS A 16 -13.353 12.330 -8.681 1.00 0.00 O ATOM 257 CB CYS A 16 -11.563 9.468 -10.271 1.00 0.00 C ATOM 258 SG CYS A 16 -12.712 8.831 -11.544 1.00 0.00 S ATOM 0 H CYS A 16 -10.369 11.291 -8.405 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.043 11.487 -10.823 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -10.540 9.350 -10.628 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -11.659 8.859 -9.372 1.00 0.00 H new ATOM 263 N LYS A 17 -13.726 10.101 -8.634 1.00 0.00 N ATOM 264 CA LYS A 17 -15.001 10.097 -7.912 1.00 0.00 C ATOM 265 C LYS A 17 -15.029 10.285 -6.384 1.00 0.00 C ATOM 266 O LYS A 17 -15.018 11.402 -5.875 1.00 0.00 O ATOM 267 CB LYS A 17 -15.801 8.829 -8.294 1.00 0.00 C ATOM 268 CG LYS A 17 -16.257 8.831 -9.760 1.00 0.00 C ATOM 269 CD LYS A 17 -17.731 8.419 -9.922 1.00 0.00 C ATOM 270 CE LYS A 17 -18.121 6.941 -9.659 1.00 0.00 C ATOM 271 NZ LYS A 17 -17.987 6.554 -8.232 1.00 0.00 N ATOM 0 H LYS A 17 -13.405 9.157 -8.851 1.00 0.00 H new ATOM 0 HA LYS A 17 -15.451 11.030 -8.251 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -15.186 7.948 -8.111 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -16.674 8.748 -7.647 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -16.114 9.827 -10.180 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -15.628 8.150 -10.333 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -18.325 9.042 -9.253 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -18.034 8.665 -10.940 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -19.150 6.780 -9.979 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -17.492 6.291 -10.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -18.504 5.668 -8.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -16.982 6.417 -8.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -18.381 7.305 -7.630 1.00 0.00 H new ATOM 285 N LYS A 18 -15.150 9.174 -5.610 1.00 0.00 N ATOM 286 CA LYS A 18 -15.315 9.159 -4.159 1.00 0.00 C ATOM 287 C LYS A 18 -14.178 8.350 -3.608 1.00 0.00 C ATOM 288 O LYS A 18 -13.857 7.300 -4.157 1.00 0.00 O ATOM 289 CB LYS A 18 -16.655 8.455 -3.741 1.00 0.00 C ATOM 290 CG LYS A 18 -16.840 8.091 -2.235 1.00 0.00 C ATOM 291 CD LYS A 18 -16.958 9.299 -1.277 1.00 0.00 C ATOM 292 CE LYS A 18 -18.059 10.321 -1.608 1.00 0.00 C ATOM 293 NZ LYS A 18 -18.096 11.378 -0.574 1.00 0.00 N ATOM 0 H LYS A 18 -15.133 8.236 -6.010 1.00 0.00 H new ATOM 0 HA LYS A 18 -15.333 10.182 -3.782 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -17.481 9.103 -4.034 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -16.748 7.538 -4.322 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -17.735 7.478 -2.133 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.996 7.478 -1.919 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -17.132 8.922 -0.269 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -16.000 9.819 -1.262 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -17.873 10.764 -2.586 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -19.026 9.821 -1.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -18.843 12.064 -0.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -18.294 10.950 0.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -17.177 11.864 -0.541 1.00 0.00 H new ATOM 307 N GLN A 19 -13.550 8.781 -2.484 1.00 0.00 N ATOM 308 CA GLN A 19 -12.455 8.048 -1.862 1.00 0.00 C ATOM 309 C GLN A 19 -12.947 7.103 -0.760 1.00 0.00 C ATOM 310 O GLN A 19 -13.593 7.488 0.211 1.00 0.00 O ATOM 311 CB GLN A 19 -11.187 8.901 -1.497 1.00 0.00 C ATOM 312 CG GLN A 19 -10.847 10.022 -2.503 1.00 0.00 C ATOM 313 CD GLN A 19 -11.799 11.198 -2.437 1.00 0.00 C ATOM 314 OE1 GLN A 19 -12.481 11.413 -1.444 1.00 0.00 O ATOM 315 NE2 GLN A 19 -11.908 11.974 -3.534 1.00 0.00 N ATOM 0 H GLN A 19 -13.798 9.643 -1.998 1.00 0.00 H new ATOM 0 HA GLN A 19 -12.058 7.405 -2.647 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.338 9.348 -0.514 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -10.329 8.234 -1.415 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.833 10.374 -2.314 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.859 9.610 -3.512 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.332 11.782 -4.354 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.566 12.753 -3.544 1.00 0.00 H new ATOM 324 N PHE A 20 -12.648 5.793 -0.943 1.00 0.00 N ATOM 325 CA PHE A 20 -12.991 4.661 -0.086 1.00 0.00 C ATOM 326 C PHE A 20 -11.683 4.221 0.579 1.00 0.00 C ATOM 327 O PHE A 20 -10.628 4.421 -0.017 1.00 0.00 O ATOM 328 CB PHE A 20 -13.601 3.495 -0.935 1.00 0.00 C ATOM 329 CG PHE A 20 -14.673 3.973 -1.903 1.00 0.00 C ATOM 330 CD1 PHE A 20 -15.969 4.332 -1.470 1.00 0.00 C ATOM 331 CD2 PHE A 20 -14.402 4.040 -3.291 1.00 0.00 C ATOM 332 CE1 PHE A 20 -16.971 4.675 -2.393 1.00 0.00 C ATOM 333 CE2 PHE A 20 -15.393 4.408 -4.211 1.00 0.00 C ATOM 334 CZ PHE A 20 -16.682 4.711 -3.762 1.00 0.00 C ATOM 0 H PHE A 20 -12.119 5.491 -1.761 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.739 4.936 0.657 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.805 3.003 -1.494 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.028 2.748 -0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.193 4.343 -0.413 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.411 3.803 -3.648 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.966 4.911 -2.046 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.162 4.457 -5.265 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.454 4.973 -4.471 1.00 0.00 H new ATOM 344 N SER A 21 -11.683 3.649 1.822 1.00 0.00 N ATOM 345 CA SER A 21 -10.465 3.316 2.604 1.00 0.00 C ATOM 346 C SER A 21 -9.622 2.126 2.116 1.00 0.00 C ATOM 347 O SER A 21 -10.137 1.134 1.608 1.00 0.00 O ATOM 348 CB SER A 21 -10.759 3.201 4.144 1.00 0.00 C ATOM 349 OG SER A 21 -9.596 3.362 4.964 1.00 0.00 O ATOM 0 H SER A 21 -12.545 3.406 2.309 1.00 0.00 H new ATOM 0 HA SER A 21 -9.828 4.180 2.416 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.496 3.954 4.422 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.205 2.228 4.348 1.00 0.00 H new ATOM 0 HG SER A 21 -8.881 3.778 4.439 1.00 0.00 H new ATOM 355 N SER A 22 -8.275 2.252 2.259 1.00 0.00 N ATOM 356 CA SER A 22 -7.234 1.308 1.848 1.00 0.00 C ATOM 357 C SER A 22 -6.034 1.302 2.809 1.00 0.00 C ATOM 358 O SER A 22 -6.012 1.996 3.823 1.00 0.00 O ATOM 359 CB SER A 22 -6.671 1.707 0.441 1.00 0.00 C ATOM 360 OG SER A 22 -6.288 3.075 0.444 1.00 0.00 O ATOM 0 H SER A 22 -7.874 3.081 2.698 1.00 0.00 H new ATOM 0 HA SER A 22 -7.705 0.325 1.839 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.814 1.081 0.192 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.426 1.533 -0.325 1.00 0.00 H new ATOM 0 HG SER A 22 -5.436 3.177 -0.030 1.00 0.00 H new ATOM 366 N PHE A 23 -4.974 0.551 2.403 1.00 0.00 N ATOM 367 CA PHE A 23 -3.646 0.403 3.014 1.00 0.00 C ATOM 368 C PHE A 23 -2.536 0.368 1.955 1.00 0.00 C ATOM 369 O PHE A 23 -2.739 -0.072 0.820 1.00 0.00 O ATOM 370 CB PHE A 23 -3.493 -0.895 3.886 1.00 0.00 C ATOM 371 CG PHE A 23 -4.105 -0.734 5.252 1.00 0.00 C ATOM 372 CD1 PHE A 23 -5.488 -0.908 5.439 1.00 0.00 C ATOM 373 CD2 PHE A 23 -3.312 -0.433 6.376 1.00 0.00 C ATOM 374 CE1 PHE A 23 -6.074 -0.736 6.699 1.00 0.00 C ATOM 375 CE2 PHE A 23 -3.886 -0.273 7.645 1.00 0.00 C ATOM 376 CZ PHE A 23 -5.273 -0.416 7.806 1.00 0.00 C ATOM 0 H PHE A 23 -5.047 -0.016 1.558 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.549 1.277 3.658 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.966 -1.733 3.374 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.436 -1.140 3.989 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.108 -1.179 4.597 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.244 -0.324 6.259 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.141 -0.849 6.819 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.263 -0.040 8.496 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.722 -0.280 8.779 1.00 0.00 H new ATOM 386 N TYR A 24 -1.305 0.797 2.367 1.00 0.00 N ATOM 387 CA TYR A 24 -0.049 0.712 1.604 1.00 0.00 C ATOM 388 C TYR A 24 1.146 0.520 2.565 1.00 0.00 C ATOM 389 O TYR A 24 1.048 0.812 3.759 1.00 0.00 O ATOM 390 CB TYR A 24 0.178 1.824 0.504 1.00 0.00 C ATOM 391 CG TYR A 24 0.687 3.160 1.012 1.00 0.00 C ATOM 392 CD1 TYR A 24 -0.160 4.074 1.675 1.00 0.00 C ATOM 393 CD2 TYR A 24 2.054 3.490 0.858 1.00 0.00 C ATOM 394 CE1 TYR A 24 0.339 5.288 2.170 1.00 0.00 C ATOM 395 CE2 TYR A 24 2.560 4.699 1.377 1.00 0.00 C ATOM 396 CZ TYR A 24 1.699 5.598 2.017 1.00 0.00 C ATOM 397 OH TYR A 24 2.200 6.816 2.513 1.00 0.00 O ATOM 0 H TYR A 24 -1.170 1.228 3.282 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.138 -0.179 0.983 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.886 1.442 -0.231 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.764 1.990 -0.018 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.206 3.836 1.803 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.714 2.811 0.339 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.322 5.982 2.668 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.610 4.931 1.281 1.00 0.00 H new ATOM 0 HH TYR A 24 3.160 6.875 2.326 1.00 0.00 H new ATOM 407 N PHE A 25 2.324 0.041 2.061 1.00 0.00 N ATOM 408 CA PHE A 25 3.539 -0.155 2.857 1.00 0.00 C ATOM 409 C PHE A 25 4.472 1.020 2.601 1.00 0.00 C ATOM 410 O PHE A 25 4.777 1.362 1.454 1.00 0.00 O ATOM 411 CB PHE A 25 4.210 -1.547 2.582 1.00 0.00 C ATOM 412 CG PHE A 25 5.246 -1.963 3.602 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.597 -1.525 3.548 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.882 -2.908 4.589 1.00 0.00 C ATOM 415 CE1 PHE A 25 7.491 -2.020 4.517 1.00 0.00 C ATOM 416 CE2 PHE A 25 5.755 -3.374 5.551 1.00 0.00 C ATOM 417 CZ PHE A 25 7.073 -2.917 5.513 1.00 0.00 C ATOM 0 H PHE A 25 2.439 -0.217 1.081 1.00 0.00 H new ATOM 0 HA PHE A 25 3.286 -0.178 3.917 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.431 -2.309 2.544 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.679 -1.521 1.598 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.928 -0.834 2.787 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.870 -3.284 4.590 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.523 -1.702 4.493 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.428 -4.070 6.309 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.778 -3.257 6.257 1.00 0.00 H new ATOM 427 N LYS A 26 4.935 1.675 3.704 1.00 0.00 N ATOM 428 CA LYS A 26 5.856 2.776 3.665 1.00 0.00 C ATOM 429 C LYS A 26 7.305 2.308 3.627 1.00 0.00 C ATOM 430 O LYS A 26 7.880 1.910 4.645 1.00 0.00 O ATOM 431 CB LYS A 26 5.674 3.821 4.759 1.00 0.00 C ATOM 432 CG LYS A 26 5.845 5.165 4.078 1.00 0.00 C ATOM 433 CD LYS A 26 5.778 6.312 5.039 1.00 0.00 C ATOM 434 CE LYS A 26 7.084 7.102 5.190 1.00 0.00 C ATOM 435 NZ LYS A 26 7.321 7.935 3.992 1.00 0.00 N ATOM 0 H LYS A 26 4.653 1.422 4.651 1.00 0.00 H new ATOM 0 HA LYS A 26 5.609 3.280 2.731 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.689 3.738 5.219 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.409 3.688 5.553 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.804 5.186 3.560 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.071 5.285 3.320 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.993 6.994 4.714 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.485 5.931 6.017 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.034 7.734 6.077 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.918 6.415 5.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.244 7.694 3.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.572 7.759 3.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.314 8.940 4.261 1.00 0.00 H new ATOM 449 N TRP A 27 7.924 2.374 2.429 1.00 0.00 N ATOM 450 CA TRP A 27 9.296 2.016 2.075 1.00 0.00 C ATOM 451 C TRP A 27 10.403 2.617 2.960 1.00 0.00 C ATOM 452 O TRP A 27 11.334 1.936 3.381 1.00 0.00 O ATOM 453 CB TRP A 27 9.436 2.483 0.601 1.00 0.00 C ATOM 454 CG TRP A 27 10.823 2.580 -0.031 1.00 0.00 C ATOM 455 CD1 TRP A 27 11.411 3.693 -0.551 1.00 0.00 C ATOM 456 CD2 TRP A 27 11.850 1.573 0.052 1.00 0.00 C ATOM 457 NE1 TRP A 27 12.740 3.449 -0.814 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.035 2.154 -0.446 1.00 0.00 C ATOM 459 CE3 TRP A 27 11.839 0.270 0.544 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.229 1.440 -0.469 1.00 0.00 C ATOM 461 CZ3 TRP A 27 13.041 -0.449 0.535 1.00 0.00 C ATOM 462 CH2 TRP A 27 14.223 0.129 0.041 1.00 0.00 C ATOM 0 H TRP A 27 7.417 2.714 1.612 1.00 0.00 H new ATOM 0 HA TRP A 27 9.444 0.947 2.226 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.844 1.805 -0.014 1.00 0.00 H new ATOM 0 HB3 TRP A 27 8.974 3.467 0.525 1.00 0.00 H new ATOM 0 HD1 TRP A 27 10.907 4.631 -0.731 1.00 0.00 H new ATOM 0 HE1 TRP A 27 13.398 4.117 -1.215 1.00 0.00 H new ATOM 0 HE3 TRP A 27 10.930 -0.173 0.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.132 1.879 -0.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 13.060 -1.461 0.913 1.00 0.00 H new ATOM 0 HH2 TRP A 27 15.140 -0.442 0.053 1.00 0.00 H new ATOM 473 N THR A 28 10.285 3.935 3.276 1.00 0.00 N ATOM 474 CA THR A 28 11.207 4.682 4.125 1.00 0.00 C ATOM 475 C THR A 28 10.862 4.599 5.615 1.00 0.00 C ATOM 476 O THR A 28 11.650 5.058 6.434 1.00 0.00 O ATOM 477 CB THR A 28 11.415 6.141 3.685 1.00 0.00 C ATOM 478 OG1 THR A 28 10.197 6.751 3.269 1.00 0.00 O ATOM 479 CG2 THR A 28 12.361 6.156 2.471 1.00 0.00 C ATOM 0 H THR A 28 9.517 4.509 2.928 1.00 0.00 H new ATOM 0 HA THR A 28 12.162 4.176 3.986 1.00 0.00 H new ATOM 0 HB THR A 28 11.818 6.688 4.537 1.00 0.00 H new ATOM 0 HG1 THR A 28 10.370 7.677 2.999 1.00 0.00 H new ATOM 0 HG21 THR A 28 12.519 7.184 2.146 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.317 5.712 2.749 1.00 0.00 H new ATOM 0 HG23 THR A 28 11.918 5.582 1.657 1.00 0.00 H new ATOM 487 N ALA A 29 9.709 3.991 6.029 1.00 0.00 N ATOM 488 CA ALA A 29 9.402 3.768 7.450 1.00 0.00 C ATOM 489 C ALA A 29 9.714 2.337 7.888 1.00 0.00 C ATOM 490 O ALA A 29 10.153 2.111 9.013 1.00 0.00 O ATOM 491 CB ALA A 29 7.922 4.067 7.825 1.00 0.00 C ATOM 0 H ALA A 29 8.989 3.653 5.390 1.00 0.00 H new ATOM 0 HA ALA A 29 10.045 4.475 7.974 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.771 3.880 8.888 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.694 5.110 7.604 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.262 3.421 7.246 1.00 0.00 H new ATOM 497 N LYS A 30 9.428 1.344 6.993 1.00 0.00 N ATOM 498 CA LYS A 30 9.558 -0.104 7.190 1.00 0.00 C ATOM 499 C LYS A 30 8.323 -0.693 7.881 1.00 0.00 C ATOM 500 O LYS A 30 8.352 -1.751 8.512 1.00 0.00 O ATOM 501 CB LYS A 30 10.896 -0.594 7.810 1.00 0.00 C ATOM 502 CG LYS A 30 11.303 -2.015 7.370 1.00 0.00 C ATOM 503 CD LYS A 30 11.843 -2.088 5.934 1.00 0.00 C ATOM 504 CE LYS A 30 12.387 -3.471 5.564 1.00 0.00 C ATOM 505 NZ LYS A 30 13.020 -3.433 4.223 1.00 0.00 N ATOM 0 H LYS A 30 9.079 1.565 6.060 1.00 0.00 H new ATOM 0 HA LYS A 30 9.605 -0.510 6.179 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.689 0.102 7.536 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.812 -0.570 8.897 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.063 -2.393 8.054 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.439 -2.674 7.457 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.047 -1.820 5.239 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.635 -1.349 5.812 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.115 -3.794 6.308 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.578 -4.201 5.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.896 -4.353 3.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.573 -2.689 3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.035 -3.230 4.324 1.00 0.00 H new ATOM 519 N LYS A 31 7.180 0.026 7.745 1.00 0.00 N ATOM 520 CA LYS A 31 5.894 -0.278 8.333 1.00 0.00 C ATOM 521 C LYS A 31 4.786 0.144 7.380 1.00 0.00 C ATOM 522 O LYS A 31 4.989 0.885 6.417 1.00 0.00 O ATOM 523 CB LYS A 31 5.700 0.485 9.692 1.00 0.00 C ATOM 524 CG LYS A 31 6.582 -0.002 10.855 1.00 0.00 C ATOM 525 CD LYS A 31 6.371 0.807 12.142 1.00 0.00 C ATOM 526 CE LYS A 31 6.951 2.230 12.097 1.00 0.00 C ATOM 527 NZ LYS A 31 6.743 2.910 13.395 1.00 0.00 N ATOM 0 H LYS A 31 7.153 0.878 7.186 1.00 0.00 H new ATOM 0 HA LYS A 31 5.853 -1.351 8.518 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.899 1.544 9.526 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.655 0.400 9.991 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.367 -1.052 11.052 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.630 0.059 10.561 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.302 0.869 12.347 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.824 0.269 12.974 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.016 2.189 11.866 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.474 2.800 11.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.139 3.870 13.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.725 2.965 13.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.219 2.373 14.148 1.00 0.00 H new ATOM 541 N CYS A 32 3.544 -0.329 7.657 1.00 0.00 N ATOM 542 CA CYS A 32 2.312 -0.103 6.900 1.00 0.00 C ATOM 543 C CYS A 32 1.554 1.131 7.344 1.00 0.00 C ATOM 544 O CYS A 32 1.521 1.444 8.533 1.00 0.00 O ATOM 545 CB CYS A 32 1.345 -1.303 7.139 1.00 0.00 C ATOM 546 SG CYS A 32 2.190 -2.742 6.526 1.00 0.00 S ATOM 0 H CYS A 32 3.379 -0.917 8.474 1.00 0.00 H new ATOM 0 HA CYS A 32 2.613 0.015 5.859 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.110 -1.410 8.198 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.400 -1.153 6.616 1.00 0.00 H new ATOM 551 N LEU A 33 0.890 1.824 6.384 1.00 0.00 N ATOM 552 CA LEU A 33 0.045 2.987 6.618 1.00 0.00 C ATOM 553 C LEU A 33 -1.310 2.771 5.934 1.00 0.00 C ATOM 554 O LEU A 33 -1.351 2.089 4.908 1.00 0.00 O ATOM 555 CB LEU A 33 0.646 4.298 5.999 1.00 0.00 C ATOM 556 CG LEU A 33 2.046 4.726 6.481 1.00 0.00 C ATOM 557 CD1 LEU A 33 2.375 6.110 5.918 1.00 0.00 C ATOM 558 CD2 LEU A 33 2.126 4.813 8.010 1.00 0.00 C ATOM 0 H LEU A 33 0.940 1.567 5.398 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.041 3.099 7.699 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.684 4.174 4.917 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.046 5.116 6.202 1.00 0.00 H new ATOM 0 HG LEU A 33 2.752 3.973 6.132 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.365 6.415 6.258 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.361 6.073 4.829 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.634 6.830 6.266 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.130 5.118 8.305 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.404 5.545 8.371 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.901 3.838 8.442 1.00 0.00 H new ATOM 570 N PRO A 34 -2.454 3.290 6.416 1.00 0.00 N ATOM 571 CA PRO A 34 -3.692 3.355 5.644 1.00 0.00 C ATOM 572 C PRO A 34 -3.740 4.626 4.799 1.00 0.00 C ATOM 573 O PRO A 34 -3.021 5.604 5.027 1.00 0.00 O ATOM 574 CB PRO A 34 -4.740 3.331 6.770 1.00 0.00 C ATOM 575 CG PRO A 34 -4.114 4.209 7.881 1.00 0.00 C ATOM 576 CD PRO A 34 -2.592 3.971 7.706 1.00 0.00 C ATOM 0 HA PRO A 34 -3.831 2.558 4.914 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.696 3.733 6.434 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.926 2.316 7.121 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.374 5.260 7.758 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.457 3.910 8.872 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.043 4.913 7.715 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.193 3.362 8.517 1.00 0.00 H new ATOM 584 N PHE A 35 -4.643 4.569 3.805 1.00 0.00 N ATOM 585 CA PHE A 35 -4.963 5.681 2.928 1.00 0.00 C ATOM 586 C PHE A 35 -6.419 5.550 2.500 1.00 0.00 C ATOM 587 O PHE A 35 -7.243 4.890 3.138 1.00 0.00 O ATOM 588 CB PHE A 35 -3.884 6.013 1.805 1.00 0.00 C ATOM 589 CG PHE A 35 -3.835 5.193 0.528 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.532 3.817 0.573 1.00 0.00 C ATOM 591 CD2 PHE A 35 -4.054 5.793 -0.745 1.00 0.00 C ATOM 592 CE1 PHE A 35 -3.467 3.048 -0.601 1.00 0.00 C ATOM 593 CE2 PHE A 35 -3.993 5.014 -1.911 1.00 0.00 C ATOM 594 CZ PHE A 35 -3.709 3.648 -1.840 1.00 0.00 C ATOM 0 H PHE A 35 -5.176 3.725 3.594 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.879 6.615 3.483 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.028 7.054 1.516 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.901 5.945 2.271 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.347 3.346 1.527 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -4.267 6.849 -0.813 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.231 1.996 -0.546 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.167 5.475 -2.872 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.676 3.056 -2.742 1.00 0.00 H new ATOM 604 N LEU A 36 -6.772 6.206 1.386 1.00 0.00 N ATOM 605 CA LEU A 36 -8.077 6.272 0.784 1.00 0.00 C ATOM 606 C LEU A 36 -7.783 6.167 -0.700 1.00 0.00 C ATOM 607 O LEU A 36 -6.764 6.686 -1.129 1.00 0.00 O ATOM 608 CB LEU A 36 -8.720 7.661 1.099 1.00 0.00 C ATOM 609 CG LEU A 36 -9.275 7.851 2.522 1.00 0.00 C ATOM 610 CD1 LEU A 36 -9.348 9.335 2.907 1.00 0.00 C ATOM 611 CD2 LEU A 36 -10.657 7.203 2.635 1.00 0.00 C ATOM 0 H LEU A 36 -6.086 6.741 0.854 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.762 5.503 1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.972 8.433 0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.531 7.831 0.391 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.591 7.364 3.217 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.744 9.430 3.918 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.350 9.771 2.866 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.002 9.860 2.210 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.043 7.342 3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.336 7.668 1.920 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -10.578 6.137 2.420 1.00 0.00 H new ATOM 623 N PHE A 37 -8.642 5.513 -1.501 1.00 0.00 N ATOM 624 CA PHE A 37 -8.560 5.286 -2.946 1.00 0.00 C ATOM 625 C PHE A 37 -9.810 5.894 -3.633 1.00 0.00 C ATOM 626 O PHE A 37 -10.931 5.585 -3.231 1.00 0.00 O ATOM 627 CB PHE A 37 -8.397 3.730 -3.110 1.00 0.00 C ATOM 628 CG PHE A 37 -8.790 3.102 -4.437 1.00 0.00 C ATOM 629 CD1 PHE A 37 -8.058 3.283 -5.636 1.00 0.00 C ATOM 630 CD2 PHE A 37 -9.950 2.299 -4.474 1.00 0.00 C ATOM 631 CE1 PHE A 37 -8.426 2.589 -6.797 1.00 0.00 C ATOM 632 CE2 PHE A 37 -10.337 1.636 -5.645 1.00 0.00 C ATOM 633 CZ PHE A 37 -9.550 1.754 -6.800 1.00 0.00 C ATOM 0 H PHE A 37 -9.487 5.093 -1.113 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.718 5.777 -3.433 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -7.352 3.483 -2.921 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.984 3.250 -2.328 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -7.214 3.957 -5.656 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -10.550 2.194 -3.582 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.838 2.699 -7.696 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -11.236 1.037 -5.659 1.00 0.00 H new ATOM 0 HZ PHE A 37 -9.811 1.201 -7.691 1.00 0.00 H new ATOM 643 N SER A 38 -9.660 6.750 -4.715 1.00 0.00 N ATOM 644 CA SER A 38 -10.770 7.432 -5.446 1.00 0.00 C ATOM 645 C SER A 38 -11.575 6.554 -6.420 1.00 0.00 C ATOM 646 O SER A 38 -12.461 7.039 -7.129 1.00 0.00 O ATOM 647 CB SER A 38 -10.352 8.688 -6.329 1.00 0.00 C ATOM 648 OG SER A 38 -9.674 9.721 -5.608 1.00 0.00 O ATOM 0 H SER A 38 -8.743 6.979 -5.098 1.00 0.00 H new ATOM 0 HA SER A 38 -11.367 7.726 -4.582 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.710 8.348 -7.141 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.248 9.109 -6.786 1.00 0.00 H new ATOM 0 HG SER A 38 -8.940 10.073 -6.153 1.00 0.00 H new ATOM 654 N GLY A 39 -11.270 5.234 -6.513 1.00 0.00 N ATOM 655 CA GLY A 39 -11.971 4.227 -7.324 1.00 0.00 C ATOM 656 C GLY A 39 -11.598 4.093 -8.783 1.00 0.00 C ATOM 657 O GLY A 39 -11.491 2.990 -9.314 1.00 0.00 O ATOM 0 H GLY A 39 -10.488 4.832 -5.995 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.819 3.256 -6.852 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -13.038 4.443 -7.273 1.00 0.00 H new ATOM 661 N CYS A 40 -11.351 5.233 -9.462 1.00 0.00 N ATOM 662 CA CYS A 40 -10.948 5.290 -10.865 1.00 0.00 C ATOM 663 C CYS A 40 -9.663 6.090 -10.967 1.00 0.00 C ATOM 664 O CYS A 40 -9.444 6.862 -11.895 1.00 0.00 O ATOM 665 CB CYS A 40 -12.094 5.828 -11.775 1.00 0.00 C ATOM 666 SG CYS A 40 -13.234 6.974 -10.933 1.00 0.00 S ATOM 0 H CYS A 40 -11.431 6.154 -9.032 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.750 4.285 -11.238 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.654 6.335 -12.634 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -12.664 4.983 -12.161 1.00 0.00 H new ATOM 671 N GLY A 41 -8.771 5.899 -9.964 1.00 0.00 N ATOM 672 CA GLY A 41 -7.508 6.632 -9.840 1.00 0.00 C ATOM 673 C GLY A 41 -6.347 5.888 -9.219 1.00 0.00 C ATOM 674 O GLY A 41 -5.456 6.496 -8.627 1.00 0.00 O ATOM 0 H GLY A 41 -8.919 5.222 -9.216 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.207 6.962 -10.834 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.692 7.529 -9.249 1.00 0.00 H new ATOM 678 N GLY A 42 -6.276 4.539 -9.332 1.00 0.00 N ATOM 679 CA GLY A 42 -5.159 3.745 -8.801 1.00 0.00 C ATOM 680 C GLY A 42 -4.174 3.209 -9.812 1.00 0.00 C ATOM 681 O GLY A 42 -4.316 3.371 -11.020 1.00 0.00 O ATOM 0 H GLY A 42 -6.993 3.979 -9.794 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -4.613 4.360 -8.085 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.572 2.902 -8.247 1.00 0.00 H new ATOM 685 N ASN A 43 -3.126 2.506 -9.315 1.00 0.00 N ATOM 686 CA ASN A 43 -2.110 1.845 -10.129 1.00 0.00 C ATOM 687 C ASN A 43 -1.931 0.371 -9.759 1.00 0.00 C ATOM 688 O ASN A 43 -2.597 -0.498 -10.311 1.00 0.00 O ATOM 689 CB ASN A 43 -0.750 2.627 -10.226 1.00 0.00 C ATOM 690 CG ASN A 43 -0.075 2.876 -8.875 1.00 0.00 C ATOM 691 OD1 ASN A 43 -0.658 2.675 -7.817 1.00 0.00 O ATOM 692 ND2 ASN A 43 1.216 3.233 -8.844 1.00 0.00 N ATOM 0 H ASN A 43 -2.973 2.388 -8.314 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.504 1.863 -11.145 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.066 2.067 -10.864 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.928 3.586 -10.713 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.696 3.333 -7.950 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.719 3.405 -9.715 1.00 0.00 H new ATOM 699 N ALA A 44 -0.976 0.047 -8.849 1.00 0.00 N ATOM 700 CA ALA A 44 -0.572 -1.311 -8.512 1.00 0.00 C ATOM 701 C ALA A 44 -0.391 -1.566 -7.019 1.00 0.00 C ATOM 702 O ALA A 44 -0.616 -2.680 -6.550 1.00 0.00 O ATOM 703 CB ALA A 44 0.733 -1.661 -9.282 1.00 0.00 C ATOM 0 H ALA A 44 -0.462 0.755 -8.324 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.392 -1.962 -8.816 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.041 -2.677 -9.034 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.553 -1.588 -10.355 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.521 -0.964 -8.998 1.00 0.00 H new ATOM 709 N ASN A 45 0.003 -0.546 -6.191 1.00 0.00 N ATOM 710 CA ASN A 45 0.267 -0.760 -4.761 1.00 0.00 C ATOM 711 C ASN A 45 -0.971 -0.492 -3.906 1.00 0.00 C ATOM 712 O ASN A 45 -1.013 0.485 -3.164 1.00 0.00 O ATOM 713 CB ASN A 45 1.410 0.195 -4.253 1.00 0.00 C ATOM 714 CG ASN A 45 2.094 -0.307 -2.965 1.00 0.00 C ATOM 715 OD1 ASN A 45 2.042 -1.481 -2.631 1.00 0.00 O ATOM 716 ND2 ASN A 45 2.764 0.588 -2.206 1.00 0.00 N ATOM 0 H ASN A 45 0.139 0.416 -6.502 1.00 0.00 H new ATOM 0 HA ASN A 45 0.563 -1.804 -4.659 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.160 0.302 -5.037 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.993 1.186 -4.073 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.229 0.284 -1.350 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.805 1.567 -2.489 1.00 0.00 H new ATOM 723 N ARG A 46 -1.996 -1.372 -3.944 1.00 0.00 N ATOM 724 CA ARG A 46 -3.135 -1.208 -3.057 1.00 0.00 C ATOM 725 C ARG A 46 -3.521 -2.538 -2.450 1.00 0.00 C ATOM 726 O ARG A 46 -3.744 -3.562 -3.097 1.00 0.00 O ATOM 727 CB ARG A 46 -4.302 -0.312 -3.564 1.00 0.00 C ATOM 728 CG ARG A 46 -4.912 -0.589 -4.950 1.00 0.00 C ATOM 729 CD ARG A 46 -4.105 -0.277 -6.250 1.00 0.00 C ATOM 730 NE ARG A 46 -3.240 0.966 -6.187 1.00 0.00 N ATOM 731 CZ ARG A 46 -3.635 2.216 -5.977 1.00 0.00 C ATOM 732 NH1 ARG A 46 -4.864 2.653 -5.760 1.00 0.00 N ATOM 733 NH2 ARG A 46 -2.702 3.144 -6.012 1.00 0.00 N ATOM 0 H ARG A 46 -2.046 -2.178 -4.567 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.797 -0.571 -2.240 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.107 -0.376 -2.832 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.950 0.719 -3.561 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.174 -1.647 -4.980 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.845 -0.028 -5.008 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.469 -1.132 -6.478 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.806 -0.171 -7.078 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.239 0.826 -6.321 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.643 1.995 -5.741 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.033 3.648 -5.612 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.732 2.886 -6.194 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.949 4.122 -5.857 1.00 0.00 H new ATOM 747 N PHE A 47 -3.564 -2.507 -1.103 1.00 0.00 N ATOM 748 CA PHE A 47 -3.823 -3.587 -0.185 1.00 0.00 C ATOM 749 C PHE A 47 -5.227 -3.415 0.346 1.00 0.00 C ATOM 750 O PHE A 47 -5.635 -2.293 0.666 1.00 0.00 O ATOM 751 CB PHE A 47 -2.770 -3.491 0.971 1.00 0.00 C ATOM 752 CG PHE A 47 -1.332 -3.592 0.486 1.00 0.00 C ATOM 753 CD1 PHE A 47 -0.912 -4.269 -0.688 1.00 0.00 C ATOM 754 CD2 PHE A 47 -0.344 -2.932 1.236 1.00 0.00 C ATOM 755 CE1 PHE A 47 0.424 -4.223 -1.119 1.00 0.00 C ATOM 756 CE2 PHE A 47 0.994 -2.927 0.826 1.00 0.00 C ATOM 757 CZ PHE A 47 1.382 -3.554 -0.354 1.00 0.00 C ATOM 0 H PHE A 47 -3.400 -1.633 -0.603 1.00 0.00 H new ATOM 0 HA PHE A 47 -3.741 -4.563 -0.663 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -2.903 -2.545 1.497 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.959 -4.286 1.692 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -1.634 -4.831 -1.262 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.622 -2.419 2.145 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.710 -4.705 -2.042 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.735 -2.430 1.434 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.413 -3.524 -0.675 1.00 0.00 H new ATOM 767 N GLN A 48 -5.982 -4.552 0.445 1.00 0.00 N ATOM 768 CA GLN A 48 -7.388 -4.575 0.888 1.00 0.00 C ATOM 769 C GLN A 48 -7.589 -4.378 2.395 1.00 0.00 C ATOM 770 O GLN A 48 -8.431 -3.598 2.827 1.00 0.00 O ATOM 771 CB GLN A 48 -8.143 -5.869 0.434 1.00 0.00 C ATOM 772 CG GLN A 48 -8.120 -6.177 -1.092 1.00 0.00 C ATOM 773 CD GLN A 48 -9.050 -7.346 -1.408 1.00 0.00 C ATOM 774 OE1 GLN A 48 -10.034 -7.252 -2.129 1.00 0.00 O ATOM 775 NE2 GLN A 48 -8.764 -8.530 -0.839 1.00 0.00 N ATOM 0 H GLN A 48 -5.618 -5.477 0.215 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.820 -3.708 0.389 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.713 -6.720 0.962 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -9.183 -5.789 0.752 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.429 -5.295 -1.653 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.104 -6.416 -1.407 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.947 -8.622 -0.236 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -9.364 -9.337 -1.011 1.00 0.00 H new ATOM 784 N THR A 49 -6.789 -5.083 3.228 1.00 0.00 N ATOM 785 CA THR A 49 -6.777 -4.958 4.682 1.00 0.00 C ATOM 786 C THR A 49 -5.314 -4.767 5.063 1.00 0.00 C ATOM 787 O THR A 49 -4.414 -4.931 4.237 1.00 0.00 O ATOM 788 CB THR A 49 -7.414 -6.165 5.418 1.00 0.00 C ATOM 789 OG1 THR A 49 -6.902 -7.436 5.009 1.00 0.00 O ATOM 790 CG2 THR A 49 -8.928 -6.195 5.137 1.00 0.00 C ATOM 0 H THR A 49 -6.119 -5.771 2.885 1.00 0.00 H new ATOM 0 HA THR A 49 -7.394 -4.115 4.992 1.00 0.00 H new ATOM 0 HB THR A 49 -7.175 -6.020 6.471 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.348 -8.147 5.516 1.00 0.00 H new ATOM 0 HG21 THR A 49 -9.377 -7.043 5.654 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.383 -5.271 5.493 1.00 0.00 H new ATOM 0 HG23 THR A 49 -9.097 -6.293 4.065 1.00 0.00 H new ATOM 798 N ILE A 50 -5.039 -4.461 6.365 1.00 0.00 N ATOM 799 CA ILE A 50 -3.732 -4.245 7.007 1.00 0.00 C ATOM 800 C ILE A 50 -2.734 -5.406 6.963 1.00 0.00 C ATOM 801 O ILE A 50 -1.520 -5.211 6.963 1.00 0.00 O ATOM 802 CB ILE A 50 -3.940 -3.763 8.452 1.00 0.00 C ATOM 803 CG1 ILE A 50 -2.652 -3.213 9.128 1.00 0.00 C ATOM 804 CG2 ILE A 50 -4.686 -4.809 9.325 1.00 0.00 C ATOM 805 CD1 ILE A 50 -2.922 -2.396 10.392 1.00 0.00 C ATOM 0 H ILE A 50 -5.798 -4.353 7.038 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.252 -3.482 6.394 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.600 -2.899 8.374 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.999 -4.049 9.379 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.114 -2.591 8.412 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -4.807 -4.419 10.336 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.667 -5.010 8.894 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -4.108 -5.733 9.359 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.977 -2.046 10.808 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.549 -1.540 10.145 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -3.432 -3.019 11.126 1.00 0.00 H new ATOM 817 N GLY A 51 -3.240 -6.668 6.898 1.00 0.00 N ATOM 818 CA GLY A 51 -2.425 -7.886 6.908 1.00 0.00 C ATOM 819 C GLY A 51 -1.879 -8.327 5.571 1.00 0.00 C ATOM 820 O GLY A 51 -1.005 -9.184 5.502 1.00 0.00 O ATOM 0 H GLY A 51 -4.241 -6.856 6.837 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.587 -7.733 7.588 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.025 -8.698 7.319 1.00 0.00 H new ATOM 824 N GLU A 52 -2.334 -7.679 4.463 1.00 0.00 N ATOM 825 CA GLU A 52 -1.879 -7.898 3.089 1.00 0.00 C ATOM 826 C GLU A 52 -0.672 -7.002 2.751 1.00 0.00 C ATOM 827 O GLU A 52 -0.080 -7.047 1.678 1.00 0.00 O ATOM 828 CB GLU A 52 -3.115 -7.663 2.162 1.00 0.00 C ATOM 829 CG GLU A 52 -3.016 -7.829 0.620 1.00 0.00 C ATOM 830 CD GLU A 52 -2.380 -9.163 0.164 1.00 0.00 C ATOM 831 OE1 GLU A 52 -1.200 -9.457 0.487 1.00 0.00 O ATOM 832 OE2 GLU A 52 -3.094 -9.917 -0.551 1.00 0.00 O ATOM 0 H GLU A 52 -3.058 -6.963 4.521 1.00 0.00 H new ATOM 0 HA GLU A 52 -1.512 -8.914 2.944 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -3.900 -8.338 2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.463 -6.647 2.350 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.016 -7.752 0.193 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.431 -7.004 0.214 1.00 0.00 H new ATOM 839 N CYS A 53 -0.268 -6.157 3.730 1.00 0.00 N ATOM 840 CA CYS A 53 0.801 -5.183 3.690 1.00 0.00 C ATOM 841 C CYS A 53 2.160 -5.779 4.022 1.00 0.00 C ATOM 842 O CYS A 53 3.148 -5.569 3.336 1.00 0.00 O ATOM 843 CB CYS A 53 0.438 -4.073 4.714 1.00 0.00 C ATOM 844 SG CYS A 53 1.493 -2.627 4.643 1.00 0.00 S ATOM 0 H CYS A 53 -0.735 -6.155 4.637 1.00 0.00 H new ATOM 0 HA CYS A 53 0.889 -4.791 2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.594 -3.764 4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.485 -4.493 5.719 1.00 0.00 H new ATOM 849 N ARG A 54 2.188 -6.552 5.117 1.00 0.00 N ATOM 850 CA ARG A 54 3.320 -7.262 5.702 1.00 0.00 C ATOM 851 C ARG A 54 3.521 -8.633 5.063 1.00 0.00 C ATOM 852 O ARG A 54 4.651 -9.115 4.944 1.00 0.00 O ATOM 853 CB ARG A 54 3.352 -7.160 7.237 1.00 0.00 C ATOM 854 CG ARG A 54 2.461 -8.045 8.126 1.00 0.00 C ATOM 855 CD ARG A 54 0.999 -7.646 8.169 1.00 0.00 C ATOM 856 NE ARG A 54 0.391 -8.162 9.450 1.00 0.00 N ATOM 857 CZ ARG A 54 0.343 -7.444 10.588 1.00 0.00 C ATOM 858 NH1 ARG A 54 1.041 -6.324 10.710 1.00 0.00 N ATOM 859 NH2 ARG A 54 -0.350 -7.856 11.643 1.00 0.00 N ATOM 0 H ARG A 54 1.339 -6.706 5.660 1.00 0.00 H new ATOM 0 HA ARG A 54 4.245 -6.749 5.438 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.382 -7.340 7.544 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.121 -6.125 7.489 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.531 -9.074 7.774 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.856 -8.028 9.142 1.00 0.00 H new ATOM 0 HD2 ARG A 54 0.902 -6.562 8.115 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.470 -8.056 7.308 1.00 0.00 H new ATOM 0 HE ARG A 54 -0.004 -9.103 9.454 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.622 -5.998 9.937 1.00 0.00 H new ATOM 0 HH12 ARG A 54 0.997 -5.788 11.577 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -0.863 -8.737 11.604 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.369 -7.292 12.493 1.00 0.00 H new ATOM 873 N LYS A 55 2.415 -9.217 4.497 1.00 0.00 N ATOM 874 CA LYS A 55 2.409 -10.442 3.683 1.00 0.00 C ATOM 875 C LYS A 55 3.064 -10.274 2.309 1.00 0.00 C ATOM 876 O LYS A 55 3.605 -11.217 1.740 1.00 0.00 O ATOM 877 CB LYS A 55 0.960 -10.996 3.568 1.00 0.00 C ATOM 878 CG LYS A 55 0.785 -12.455 3.114 1.00 0.00 C ATOM 879 CD LYS A 55 1.257 -13.506 4.144 1.00 0.00 C ATOM 880 CE LYS A 55 2.653 -14.098 3.895 1.00 0.00 C ATOM 881 NZ LYS A 55 2.676 -14.876 2.629 1.00 0.00 N ATOM 0 H LYS A 55 1.482 -8.821 4.609 1.00 0.00 H new ATOM 0 HA LYS A 55 3.030 -11.171 4.203 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.482 -10.888 4.542 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.412 -10.360 2.872 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.268 -12.630 2.892 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.336 -12.602 2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.247 -13.049 5.134 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.534 -14.321 4.162 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.390 -13.296 3.848 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.934 -14.742 4.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.512 -15.495 2.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.815 -15.456 2.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.717 -14.223 1.821 1.00 0.00 H new ATOM 895 N LYS A 56 3.085 -9.022 1.774 1.00 0.00 N ATOM 896 CA LYS A 56 3.794 -8.643 0.554 1.00 0.00 C ATOM 897 C LYS A 56 5.154 -7.989 0.867 1.00 0.00 C ATOM 898 O LYS A 56 6.088 -8.098 0.073 1.00 0.00 O ATOM 899 CB LYS A 56 2.921 -7.725 -0.383 1.00 0.00 C ATOM 900 CG LYS A 56 2.101 -8.529 -1.412 1.00 0.00 C ATOM 901 CD LYS A 56 1.357 -7.702 -2.502 1.00 0.00 C ATOM 902 CE LYS A 56 -0.132 -7.558 -2.186 1.00 0.00 C ATOM 903 NZ LYS A 56 -0.799 -6.786 -3.256 1.00 0.00 N ATOM 0 H LYS A 56 2.591 -8.239 2.203 1.00 0.00 H new ATOM 0 HA LYS A 56 3.988 -9.566 0.007 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.244 -7.129 0.229 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.572 -7.027 -0.910 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.771 -9.228 -1.912 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.364 -9.124 -0.872 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.809 -6.713 -2.580 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.478 -8.186 -3.471 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.591 -8.543 -2.095 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.263 -7.056 -1.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.664 -7.280 -3.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.045 -5.840 -2.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.157 -6.693 -4.069 1.00 0.00 H new ATOM 917 N CYS A 57 5.284 -7.252 2.005 1.00 0.00 N ATOM 918 CA CYS A 57 6.469 -6.452 2.323 1.00 0.00 C ATOM 919 C CYS A 57 7.215 -6.678 3.631 1.00 0.00 C ATOM 920 O CYS A 57 8.080 -5.869 3.930 1.00 0.00 O ATOM 921 CB CYS A 57 6.113 -4.948 2.300 1.00 0.00 C ATOM 922 SG CYS A 57 5.727 -4.491 0.640 1.00 0.00 S ATOM 0 H CYS A 57 4.559 -7.206 2.721 1.00 0.00 H new ATOM 0 HA CYS A 57 7.150 -6.797 1.545 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.265 -4.749 2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.949 -4.355 2.672 1.00 0.00 H new ATOM 927 N LEU A 58 7.009 -7.724 4.460 1.00 0.00 N ATOM 928 CA LEU A 58 7.945 -7.942 5.581 1.00 0.00 C ATOM 929 C LEU A 58 8.405 -9.388 5.669 1.00 0.00 C ATOM 930 O LEU A 58 9.396 -9.673 6.335 1.00 0.00 O ATOM 931 CB LEU A 58 7.452 -7.449 6.973 1.00 0.00 C ATOM 932 CG LEU A 58 7.721 -5.968 7.276 1.00 0.00 C ATOM 933 CD1 LEU A 58 7.035 -5.526 8.579 1.00 0.00 C ATOM 934 CD2 LEU A 58 9.210 -5.592 7.351 1.00 0.00 C ATOM 0 H LEU A 58 6.246 -8.397 4.383 1.00 0.00 H new ATOM 0 HA LEU A 58 8.793 -7.305 5.329 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.379 -7.629 7.045 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.929 -8.053 7.744 1.00 0.00 H new ATOM 0 HG LEU A 58 7.297 -5.440 6.422 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.247 -4.473 8.762 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.958 -5.670 8.490 1.00 0.00 H new ATOM 0 HD13 LEU A 58 7.413 -6.122 9.410 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.306 -4.528 7.569 1.00 0.00 H new ATOM 0 HD22 LEU A 58 9.692 -6.169 8.140 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.689 -5.812 6.397 1.00 0.00 H new ATOM 946 N GLY A 59 7.683 -10.343 5.026 1.00 0.00 N ATOM 947 CA GLY A 59 7.835 -11.796 5.108 1.00 0.00 C ATOM 948 C GLY A 59 7.266 -12.358 6.373 1.00 0.00 C ATOM 949 O GLY A 59 7.965 -13.009 7.146 1.00 0.00 O ATOM 0 H GLY A 59 6.926 -10.084 4.393 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.342 -12.259 4.254 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.892 -12.052 5.043 1.00 0.00 H new ATOM 953 N LYS A 60 5.976 -12.077 6.610 1.00 0.00 N ATOM 954 CA LYS A 60 5.240 -12.441 7.782 1.00 0.00 C ATOM 955 C LYS A 60 3.777 -12.380 7.302 1.00 0.00 C ATOM 956 O LYS A 60 2.885 -12.976 7.959 1.00 0.00 O ATOM 957 CB LYS A 60 5.465 -11.424 8.939 1.00 0.00 C ATOM 958 CG LYS A 60 5.486 -9.945 8.492 1.00 0.00 C ATOM 959 CD LYS A 60 5.313 -8.925 9.623 1.00 0.00 C ATOM 960 CE LYS A 60 6.478 -8.769 10.591 1.00 0.00 C ATOM 961 NZ LYS A 60 6.128 -7.799 11.663 1.00 0.00 N ATOM 962 OXT LYS A 60 3.537 -11.700 6.267 1.00 0.00 O ATOM 0 H LYS A 60 5.407 -11.561 5.939 1.00 0.00 H new ATOM 0 HA LYS A 60 5.538 -13.412 8.179 1.00 0.00 H new ATOM 0 HB2 LYS A 60 4.677 -11.556 9.681 1.00 0.00 H new ATOM 0 HB3 LYS A 60 6.409 -11.656 9.432 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.431 -9.747 7.986 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.694 -9.791 7.759 1.00 0.00 H new ATOM 0 HD2 LYS A 60 5.111 -7.952 9.175 1.00 0.00 H new ATOM 0 HD3 LYS A 60 4.429 -9.201 10.197 1.00 0.00 H new ATOM 0 HE2 LYS A 60 6.727 -9.735 11.031 1.00 0.00 H new ATOM 0 HE3 LYS A 60 7.363 -8.426 10.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 6.930 -7.701 12.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.913 -6.875 11.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 5.296 -8.143 12.184 1.00 0.00 H new TER 976 LYS A 60