USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=13 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 48 GLN : amide:sc= 1.55 K(o=2.8,f=-3) USER MOD Set 1.2: A 49 THR OG1 : rot -64:sc= 1.25 USER MOD Single : A 1 TRP N :NH3+ -97:sc= 0.107 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0.764 K(o=0.76,f=-0.3) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -122:sc= -0.0114 (180deg=-1.53!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0228) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0691 K(o=-0.069,f=-1) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 121:sc= 1.83 USER MOD Single : A 24 TYR OH : rot 30:sc= -0.0199 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0791) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 72:sc= 1.97 USER MOD Single : A 43 ASN : amide:sc= 1.65 K(o=1.6,f=-10!) USER MOD Single : A 45 ASN : amide:sc= 0.242 K(o=0.24,f=-0.92) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -156:sc= -0.0693 (180deg=-0.499) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 12.856 -12.477 4.044 1.00 0.00 N ATOM 2 CA TRP A 1 12.398 -11.591 3.015 1.00 0.00 C ATOM 3 C TRP A 1 13.430 -10.482 2.875 1.00 0.00 C ATOM 4 O TRP A 1 14.175 -10.165 3.803 1.00 0.00 O ATOM 5 CB TRP A 1 10.912 -11.114 3.282 1.00 0.00 C ATOM 6 CG TRP A 1 10.371 -9.887 2.559 1.00 0.00 C ATOM 7 CD1 TRP A 1 9.539 -9.780 1.479 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.681 -8.540 2.962 1.00 0.00 C ATOM 9 NE1 TRP A 1 9.320 -8.472 1.170 1.00 0.00 N ATOM 10 CE2 TRP A 1 10.041 -7.690 2.044 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.447 -8.023 4.012 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.177 -6.318 2.145 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.562 -6.631 4.122 1.00 0.00 C ATOM 14 CH2 TRP A 1 10.943 -5.787 3.190 1.00 0.00 C ATOM 0 H1 TRP A 1 13.346 -13.286 3.612 1.00 0.00 H new ATOM 0 H2 TRP A 1 13.512 -11.970 4.672 1.00 0.00 H new ATOM 0 H3 TRP A 1 12.043 -12.818 4.595 1.00 0.00 H new ATOM 0 HA TRP A 1 12.326 -12.092 2.049 1.00 0.00 H new ATOM 0 HB2 TRP A 1 10.254 -11.949 3.043 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.817 -10.930 4.352 1.00 0.00 H new ATOM 0 HD1 TRP A 1 9.114 -10.617 0.945 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.722 -8.129 0.418 1.00 0.00 H new ATOM 0 HE3 TRP A 1 11.936 -8.678 4.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.700 -5.666 1.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 12.133 -6.204 4.933 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.058 -4.717 3.279 1.00 0.00 H new ATOM 25 N GLN A 2 13.436 -9.851 1.680 1.00 0.00 N ATOM 26 CA GLN A 2 14.180 -8.684 1.228 1.00 0.00 C ATOM 27 C GLN A 2 13.148 -8.124 0.273 1.00 0.00 C ATOM 28 O GLN A 2 12.398 -8.959 -0.238 1.00 0.00 O ATOM 29 CB GLN A 2 15.518 -9.029 0.509 1.00 0.00 C ATOM 30 CG GLN A 2 16.637 -9.569 1.433 1.00 0.00 C ATOM 31 CD GLN A 2 17.056 -8.538 2.478 1.00 0.00 C ATOM 32 OE1 GLN A 2 17.965 -7.743 2.276 1.00 0.00 O ATOM 33 NE2 GLN A 2 16.395 -8.523 3.653 1.00 0.00 N ATOM 0 H GLN A 2 12.843 -10.201 0.928 1.00 0.00 H new ATOM 0 HA GLN A 2 14.519 -8.020 2.023 1.00 0.00 H new ATOM 0 HB2 GLN A 2 15.317 -9.770 -0.264 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.884 -8.134 0.005 1.00 0.00 H new ATOM 0 HG2 GLN A 2 16.291 -10.473 1.933 1.00 0.00 H new ATOM 0 HG3 GLN A 2 17.502 -9.849 0.831 1.00 0.00 H new ATOM 0 HE21 GLN A 2 15.638 -9.186 3.821 1.00 0.00 H new ATOM 0 HE22 GLN A 2 16.652 -7.849 4.374 1.00 0.00 H new ATOM 42 N PRO A 3 13.015 -6.819 -0.013 1.00 0.00 N ATOM 43 CA PRO A 3 11.838 -6.268 -0.677 1.00 0.00 C ATOM 44 C PRO A 3 11.840 -6.397 -2.230 1.00 0.00 C ATOM 45 O PRO A 3 12.821 -5.994 -2.859 1.00 0.00 O ATOM 46 CB PRO A 3 11.839 -4.795 -0.219 1.00 0.00 C ATOM 47 CG PRO A 3 13.350 -4.489 -0.117 1.00 0.00 C ATOM 48 CD PRO A 3 13.887 -5.776 0.515 1.00 0.00 C ATOM 0 HA PRO A 3 10.938 -6.819 -0.405 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.339 -4.145 -0.937 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.331 -4.665 0.737 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.795 -4.296 -1.093 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.549 -3.615 0.503 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.928 -5.950 0.243 1.00 0.00 H new ATOM 0 HD3 PRO A 3 13.845 -5.734 1.603 1.00 0.00 H new ATOM 56 N PRO A 4 10.801 -7.044 -2.834 1.00 0.00 N ATOM 57 CA PRO A 4 10.544 -7.149 -4.280 1.00 0.00 C ATOM 58 C PRO A 4 10.022 -5.827 -4.895 1.00 0.00 C ATOM 59 O PRO A 4 10.812 -4.890 -4.988 1.00 0.00 O ATOM 60 CB PRO A 4 9.565 -8.358 -4.407 1.00 0.00 C ATOM 61 CG PRO A 4 9.733 -9.104 -3.078 1.00 0.00 C ATOM 62 CD PRO A 4 9.943 -7.951 -2.087 1.00 0.00 C ATOM 0 HA PRO A 4 11.451 -7.322 -4.859 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.537 -8.027 -4.553 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.819 -8.992 -5.257 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.854 -9.699 -2.831 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.584 -9.785 -3.097 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.001 -7.480 -1.807 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.416 -8.290 -1.165 1.00 0.00 H new ATOM 70 N TRP A 5 8.724 -5.719 -5.335 1.00 0.00 N ATOM 71 CA TRP A 5 8.106 -4.511 -5.917 1.00 0.00 C ATOM 72 C TRP A 5 7.457 -3.544 -4.938 1.00 0.00 C ATOM 73 O TRP A 5 7.990 -2.477 -4.633 1.00 0.00 O ATOM 74 CB TRP A 5 7.146 -4.732 -7.156 1.00 0.00 C ATOM 75 CG TRP A 5 6.112 -5.870 -7.261 1.00 0.00 C ATOM 76 CD1 TRP A 5 6.371 -7.131 -7.711 1.00 0.00 C ATOM 77 CD2 TRP A 5 4.663 -5.747 -7.291 1.00 0.00 C ATOM 78 NE1 TRP A 5 5.193 -7.795 -8.006 1.00 0.00 N ATOM 79 CE2 TRP A 5 4.145 -6.942 -7.831 1.00 0.00 C ATOM 80 CE3 TRP A 5 3.782 -4.778 -6.823 1.00 0.00 C ATOM 81 CZ2 TRP A 5 2.770 -7.149 -7.960 1.00 0.00 C ATOM 82 CZ3 TRP A 5 2.410 -4.964 -6.978 1.00 0.00 C ATOM 83 CH2 TRP A 5 1.897 -6.124 -7.563 1.00 0.00 C ATOM 0 H TRP A 5 8.073 -6.503 -5.286 1.00 0.00 H new ATOM 0 HA TRP A 5 9.012 -4.036 -6.293 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.588 -3.804 -7.276 1.00 0.00 H new ATOM 0 HB3 TRP A 5 7.794 -4.830 -8.027 1.00 0.00 H new ATOM 0 HD1 TRP A 5 7.359 -7.553 -7.822 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.121 -8.767 -8.306 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.159 -3.887 -6.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.387 -8.078 -8.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.730 -4.196 -6.639 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.832 -6.232 -7.709 1.00 0.00 H new ATOM 94 N TYR A 6 6.245 -3.938 -4.462 1.00 0.00 N ATOM 95 CA TYR A 6 5.182 -3.308 -3.650 1.00 0.00 C ATOM 96 C TYR A 6 5.575 -2.259 -2.647 1.00 0.00 C ATOM 97 O TYR A 6 5.110 -1.130 -2.662 1.00 0.00 O ATOM 98 CB TYR A 6 4.278 -4.410 -2.962 1.00 0.00 C ATOM 99 CG TYR A 6 4.540 -5.816 -3.479 1.00 0.00 C ATOM 100 CD1 TYR A 6 5.650 -6.583 -3.063 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.649 -6.407 -4.380 1.00 0.00 C ATOM 102 CE1 TYR A 6 5.852 -7.876 -3.596 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.861 -7.692 -4.908 1.00 0.00 C ATOM 104 CZ TYR A 6 4.986 -8.412 -4.539 1.00 0.00 C ATOM 105 OH TYR A 6 5.233 -9.688 -5.090 1.00 0.00 O ATOM 0 H TYR A 6 5.946 -4.886 -4.689 1.00 0.00 H new ATOM 0 HA TYR A 6 4.630 -2.735 -4.395 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.449 -4.389 -1.886 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.229 -4.161 -3.123 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.344 -6.182 -2.339 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.769 -5.858 -4.680 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.698 -8.459 -3.263 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.149 -8.117 -5.600 1.00 0.00 H new ATOM 0 HH TYR A 6 4.527 -9.909 -5.733 1.00 0.00 H new ATOM 115 N CYS A 7 6.546 -2.582 -1.783 1.00 0.00 N ATOM 116 CA CYS A 7 7.179 -1.832 -0.725 1.00 0.00 C ATOM 117 C CYS A 7 7.719 -0.485 -1.205 1.00 0.00 C ATOM 118 O CYS A 7 7.537 0.530 -0.546 1.00 0.00 O ATOM 119 CB CYS A 7 8.297 -2.728 -0.052 1.00 0.00 C ATOM 120 SG CYS A 7 8.033 -4.509 -0.371 1.00 0.00 S ATOM 0 H CYS A 7 6.954 -3.516 -1.831 1.00 0.00 H new ATOM 0 HA CYS A 7 6.429 -1.585 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.275 -2.433 -0.432 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.306 -2.550 1.023 1.00 0.00 H new ATOM 125 N LYS A 8 8.342 -0.504 -2.422 1.00 0.00 N ATOM 126 CA LYS A 8 8.973 0.611 -3.107 1.00 0.00 C ATOM 127 C LYS A 8 8.155 1.063 -4.335 1.00 0.00 C ATOM 128 O LYS A 8 8.673 1.717 -5.240 1.00 0.00 O ATOM 129 CB LYS A 8 10.383 0.156 -3.621 1.00 0.00 C ATOM 130 CG LYS A 8 11.213 -0.651 -2.603 1.00 0.00 C ATOM 131 CD LYS A 8 11.443 -2.113 -3.023 1.00 0.00 C ATOM 132 CE LYS A 8 12.756 -2.365 -3.771 1.00 0.00 C ATOM 133 NZ LYS A 8 13.906 -2.176 -2.855 1.00 0.00 N ATOM 0 H LYS A 8 8.408 -1.365 -2.965 1.00 0.00 H new ATOM 0 HA LYS A 8 9.044 1.439 -2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.249 -0.447 -4.519 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.951 1.040 -3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.179 -0.164 -2.466 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.707 -0.634 -1.638 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.422 -2.740 -2.132 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.614 -2.430 -3.655 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.765 -3.377 -4.175 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.839 -1.683 -4.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.537 -1.443 -3.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.560 -1.882 -1.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.429 -3.071 -2.765 1.00 0.00 H new ATOM 147 N GLU A 9 6.853 0.676 -4.428 1.00 0.00 N ATOM 148 CA GLU A 9 6.006 0.909 -5.597 1.00 0.00 C ATOM 149 C GLU A 9 5.193 2.209 -5.471 1.00 0.00 C ATOM 150 O GLU A 9 4.575 2.369 -4.422 1.00 0.00 O ATOM 151 CB GLU A 9 5.101 -0.305 -5.812 1.00 0.00 C ATOM 152 CG GLU A 9 4.357 -0.320 -7.165 1.00 0.00 C ATOM 153 CD GLU A 9 5.247 -0.876 -8.287 1.00 0.00 C ATOM 154 OE1 GLU A 9 5.981 -0.052 -8.895 1.00 0.00 O ATOM 155 OE2 GLU A 9 5.197 -2.106 -8.564 1.00 0.00 O ATOM 0 H GLU A 9 6.370 0.188 -3.674 1.00 0.00 H new ATOM 0 HA GLU A 9 6.644 1.037 -6.471 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.704 -1.210 -5.734 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.366 -0.341 -5.008 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.455 -0.926 -7.080 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.039 0.691 -7.418 1.00 0.00 H new ATOM 162 N PRO A 10 5.069 3.149 -6.435 1.00 0.00 N ATOM 163 CA PRO A 10 4.568 4.501 -6.180 1.00 0.00 C ATOM 164 C PRO A 10 3.069 4.620 -5.848 1.00 0.00 C ATOM 165 O PRO A 10 2.252 4.161 -6.641 1.00 0.00 O ATOM 166 CB PRO A 10 4.937 5.292 -7.460 1.00 0.00 C ATOM 167 CG PRO A 10 6.114 4.509 -8.043 1.00 0.00 C ATOM 168 CD PRO A 10 5.707 3.067 -7.736 1.00 0.00 C ATOM 0 HA PRO A 10 5.024 4.890 -5.270 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.101 5.337 -8.158 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.215 6.320 -7.229 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.232 4.683 -9.113 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.059 4.777 -7.571 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.025 2.676 -8.491 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.572 2.404 -7.715 1.00 0.00 H new ATOM 176 N VAL A 11 2.690 5.263 -4.703 1.00 0.00 N ATOM 177 CA VAL A 11 1.320 5.506 -4.225 1.00 0.00 C ATOM 178 C VAL A 11 0.519 6.525 -5.087 1.00 0.00 C ATOM 179 O VAL A 11 1.072 7.499 -5.597 1.00 0.00 O ATOM 180 CB VAL A 11 1.381 5.844 -2.727 1.00 0.00 C ATOM 181 CG1 VAL A 11 2.215 7.121 -2.430 1.00 0.00 C ATOM 182 CG2 VAL A 11 -0.013 5.885 -2.060 1.00 0.00 C ATOM 0 H VAL A 11 3.385 5.643 -4.060 1.00 0.00 H new ATOM 0 HA VAL A 11 0.734 4.595 -4.348 1.00 0.00 H new ATOM 0 HB VAL A 11 1.915 5.015 -2.262 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.222 7.309 -1.356 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.237 6.978 -2.780 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.771 7.973 -2.945 1.00 0.00 H new ATOM 0 HG21 VAL A 11 0.096 6.129 -1.003 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.627 6.644 -2.546 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.493 4.912 -2.160 1.00 0.00 H new ATOM 192 N ARG A 12 -0.799 6.247 -5.328 1.00 0.00 N ATOM 193 CA ARG A 12 -1.696 6.994 -6.218 1.00 0.00 C ATOM 194 C ARG A 12 -3.127 7.019 -5.684 1.00 0.00 C ATOM 195 O ARG A 12 -3.706 5.945 -5.539 1.00 0.00 O ATOM 196 CB ARG A 12 -1.809 6.306 -7.587 1.00 0.00 C ATOM 197 CG ARG A 12 -0.557 6.420 -8.444 1.00 0.00 C ATOM 198 CD ARG A 12 -1.017 6.138 -9.874 1.00 0.00 C ATOM 199 NE ARG A 12 0.024 6.330 -10.941 1.00 0.00 N ATOM 200 CZ ARG A 12 -0.316 6.648 -12.191 1.00 0.00 C ATOM 201 NH1 ARG A 12 -1.587 6.659 -12.576 1.00 0.00 N ATOM 202 NH2 ARG A 12 0.639 7.012 -13.042 1.00 0.00 N ATOM 0 H ARG A 12 -1.269 5.460 -4.880 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.271 7.995 -6.287 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.037 5.251 -7.434 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.649 6.738 -8.131 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.114 7.413 -8.362 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.202 5.705 -8.127 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.378 5.111 -9.924 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.865 6.785 -10.098 1.00 0.00 H new ATOM 0 HE ARG A 12 1.010 6.215 -10.705 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.323 6.422 -11.911 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.827 6.905 -13.536 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.611 7.044 -12.734 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.399 7.259 -14.002 1.00 0.00 H new ATOM 216 N ILE A 13 -3.760 8.202 -5.401 1.00 0.00 N ATOM 217 CA ILE A 13 -5.138 8.320 -4.890 1.00 0.00 C ATOM 218 C ILE A 13 -6.195 8.397 -5.985 1.00 0.00 C ATOM 219 O ILE A 13 -7.327 7.932 -5.832 1.00 0.00 O ATOM 220 CB ILE A 13 -5.318 9.436 -3.852 1.00 0.00 C ATOM 221 CG1 ILE A 13 -6.600 9.203 -3.041 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.405 10.856 -4.411 1.00 0.00 C ATOM 223 CD1 ILE A 13 -6.764 10.010 -1.749 1.00 0.00 C ATOM 0 H ILE A 13 -3.306 9.106 -5.529 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.305 7.379 -4.366 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.411 9.377 -3.251 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.452 9.419 -3.685 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.652 8.144 -2.788 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.531 11.563 -3.591 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.489 11.090 -4.954 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.257 10.929 -5.087 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.711 9.750 -1.275 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.943 9.780 -1.070 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.755 11.075 -1.982 1.00 0.00 H new ATOM 235 N GLY A 14 -5.809 9.009 -7.126 1.00 0.00 N ATOM 236 CA GLY A 14 -6.631 9.208 -8.318 1.00 0.00 C ATOM 237 C GLY A 14 -7.370 10.522 -8.379 1.00 0.00 C ATOM 238 O GLY A 14 -7.061 11.348 -9.230 1.00 0.00 O ATOM 0 H GLY A 14 -4.870 9.392 -7.236 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.992 9.128 -9.197 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.358 8.398 -8.377 1.00 0.00 H new ATOM 242 N SER A 15 -8.397 10.706 -7.497 1.00 0.00 N ATOM 243 CA SER A 15 -9.347 11.821 -7.447 1.00 0.00 C ATOM 244 C SER A 15 -10.389 11.683 -8.545 1.00 0.00 C ATOM 245 O SER A 15 -10.416 12.471 -9.485 1.00 0.00 O ATOM 246 CB SER A 15 -8.747 13.265 -7.475 1.00 0.00 C ATOM 247 OG SER A 15 -7.925 13.488 -6.331 1.00 0.00 O ATOM 0 H SER A 15 -8.581 10.025 -6.760 1.00 0.00 H new ATOM 0 HA SER A 15 -9.790 11.729 -6.455 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.161 13.404 -8.384 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.552 13.999 -7.500 1.00 0.00 H new ATOM 0 HG SER A 15 -7.556 14.395 -6.365 1.00 0.00 H new ATOM 253 N CYS A 16 -11.266 10.659 -8.452 1.00 0.00 N ATOM 254 CA CYS A 16 -12.285 10.388 -9.436 1.00 0.00 C ATOM 255 C CYS A 16 -13.639 10.332 -8.772 1.00 0.00 C ATOM 256 O CYS A 16 -14.557 11.078 -9.088 1.00 0.00 O ATOM 257 CB CYS A 16 -12.005 9.035 -10.162 1.00 0.00 C ATOM 258 SG CYS A 16 -10.364 8.954 -10.929 1.00 0.00 S ATOM 0 H CYS A 16 -11.269 10.001 -7.673 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.272 11.191 -10.173 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.103 8.220 -9.445 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.764 8.879 -10.929 1.00 0.00 H new ATOM 263 N LYS A 17 -13.778 9.341 -7.868 1.00 0.00 N ATOM 264 CA LYS A 17 -15.003 8.909 -7.214 1.00 0.00 C ATOM 265 C LYS A 17 -15.332 9.591 -5.887 1.00 0.00 C ATOM 266 O LYS A 17 -16.101 10.542 -5.815 1.00 0.00 O ATOM 267 CB LYS A 17 -14.938 7.352 -7.007 1.00 0.00 C ATOM 268 CG LYS A 17 -14.674 6.521 -8.272 1.00 0.00 C ATOM 269 CD LYS A 17 -15.728 6.754 -9.360 1.00 0.00 C ATOM 270 CE LYS A 17 -15.945 5.543 -10.263 1.00 0.00 C ATOM 271 NZ LYS A 17 -14.691 5.163 -10.952 1.00 0.00 N ATOM 0 H LYS A 17 -12.974 8.792 -7.563 1.00 0.00 H new ATOM 0 HA LYS A 17 -15.812 9.208 -7.880 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -14.155 7.133 -6.281 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -15.880 7.023 -6.569 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.689 6.769 -8.667 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -14.655 5.463 -8.010 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -16.674 7.020 -8.888 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.426 7.604 -9.971 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -16.307 4.703 -9.670 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -16.715 5.768 -11.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.890 4.415 -11.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.297 5.993 -11.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.004 4.813 -10.254 1.00 0.00 H new ATOM 285 N LYS A 18 -14.771 9.036 -4.792 1.00 0.00 N ATOM 286 CA LYS A 18 -14.928 9.423 -3.397 1.00 0.00 C ATOM 287 C LYS A 18 -13.567 9.067 -2.824 1.00 0.00 C ATOM 288 O LYS A 18 -12.664 8.739 -3.596 1.00 0.00 O ATOM 289 CB LYS A 18 -16.117 8.608 -2.774 1.00 0.00 C ATOM 290 CG LYS A 18 -16.463 8.682 -1.260 1.00 0.00 C ATOM 291 CD LYS A 18 -16.839 10.091 -0.746 1.00 0.00 C ATOM 292 CE LYS A 18 -17.071 10.178 0.781 1.00 0.00 C ATOM 293 NZ LYS A 18 -17.506 11.539 1.179 1.00 0.00 N ATOM 0 H LYS A 18 -14.144 8.237 -4.883 1.00 0.00 H new ATOM 0 HA LYS A 18 -15.181 10.466 -3.209 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -17.016 8.900 -3.316 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -15.933 7.558 -3.003 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -17.293 8.004 -1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.609 8.319 -0.689 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -16.046 10.787 -1.020 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.744 10.421 -1.257 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -17.826 9.450 1.079 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -16.152 9.918 1.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -17.654 11.569 2.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -16.774 12.229 0.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -18.395 11.775 0.694 1.00 0.00 H new ATOM 307 N GLN A 19 -13.374 9.078 -1.485 1.00 0.00 N ATOM 308 CA GLN A 19 -12.174 8.626 -0.813 1.00 0.00 C ATOM 309 C GLN A 19 -12.596 7.455 0.095 1.00 0.00 C ATOM 310 O GLN A 19 -13.252 7.630 1.121 1.00 0.00 O ATOM 311 CB GLN A 19 -11.444 9.775 -0.044 1.00 0.00 C ATOM 312 CG GLN A 19 -11.608 11.224 -0.577 1.00 0.00 C ATOM 313 CD GLN A 19 -12.904 11.882 -0.083 1.00 0.00 C ATOM 314 OE1 GLN A 19 -13.731 11.318 0.623 1.00 0.00 O ATOM 315 NE2 GLN A 19 -13.113 13.165 -0.445 1.00 0.00 N ATOM 0 H GLN A 19 -14.085 9.417 -0.837 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.430 8.290 -1.535 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.789 9.758 0.990 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -10.379 9.543 -0.028 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.755 11.824 -0.261 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -11.602 11.211 -1.667 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -12.432 13.646 -1.033 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -13.952 13.653 -0.131 1.00 0.00 H new ATOM 324 N PHE A 20 -12.248 6.206 -0.321 1.00 0.00 N ATOM 325 CA PHE A 20 -12.576 4.942 0.343 1.00 0.00 C ATOM 326 C PHE A 20 -11.404 4.498 1.217 1.00 0.00 C ATOM 327 O PHE A 20 -10.264 4.701 0.814 1.00 0.00 O ATOM 328 CB PHE A 20 -12.831 3.831 -0.734 1.00 0.00 C ATOM 329 CG PHE A 20 -13.889 4.220 -1.744 1.00 0.00 C ATOM 330 CD1 PHE A 20 -15.140 4.729 -1.334 1.00 0.00 C ATOM 331 CD2 PHE A 20 -13.662 4.036 -3.128 1.00 0.00 C ATOM 332 CE1 PHE A 20 -16.137 5.029 -2.271 1.00 0.00 C ATOM 333 CE2 PHE A 20 -14.660 4.342 -4.067 1.00 0.00 C ATOM 334 CZ PHE A 20 -15.896 4.839 -3.639 1.00 0.00 C ATOM 0 H PHE A 20 -11.704 6.062 -1.172 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.467 5.089 0.954 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.898 3.618 -1.256 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.134 2.911 -0.234 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.331 4.889 -0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -12.710 3.656 -3.466 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.093 5.407 -1.939 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.474 4.194 -5.120 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.663 5.076 -4.361 1.00 0.00 H new ATOM 344 N SER A 21 -11.629 3.865 2.410 1.00 0.00 N ATOM 345 CA SER A 21 -10.585 3.416 3.367 1.00 0.00 C ATOM 346 C SER A 21 -9.724 2.232 2.899 1.00 0.00 C ATOM 347 O SER A 21 -10.190 1.105 2.739 1.00 0.00 O ATOM 348 CB SER A 21 -11.165 3.109 4.799 1.00 0.00 C ATOM 349 OG SER A 21 -10.165 3.049 5.827 1.00 0.00 O ATOM 0 H SER A 21 -12.572 3.650 2.735 1.00 0.00 H new ATOM 0 HA SER A 21 -9.921 4.279 3.418 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.894 3.877 5.058 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.699 2.159 4.769 1.00 0.00 H new ATOM 0 HG SER A 21 -10.592 2.857 6.688 1.00 0.00 H new ATOM 355 N SER A 22 -8.414 2.513 2.673 1.00 0.00 N ATOM 356 CA SER A 22 -7.395 1.574 2.214 1.00 0.00 C ATOM 357 C SER A 22 -6.213 1.424 3.194 1.00 0.00 C ATOM 358 O SER A 22 -6.235 1.869 4.340 1.00 0.00 O ATOM 359 CB SER A 22 -6.848 2.035 0.814 1.00 0.00 C ATOM 360 OG SER A 22 -6.065 3.213 0.906 1.00 0.00 O ATOM 0 H SER A 22 -8.037 3.450 2.817 1.00 0.00 H new ATOM 0 HA SER A 22 -7.878 0.599 2.145 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.248 1.235 0.379 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.685 2.209 0.138 1.00 0.00 H new ATOM 0 HG SER A 22 -5.161 3.032 0.573 1.00 0.00 H new ATOM 366 N PHE A 23 -5.131 0.796 2.664 1.00 0.00 N ATOM 367 CA PHE A 23 -3.786 0.544 3.196 1.00 0.00 C ATOM 368 C PHE A 23 -2.783 0.542 2.037 1.00 0.00 C ATOM 369 O PHE A 23 -3.125 0.133 0.924 1.00 0.00 O ATOM 370 CB PHE A 23 -3.670 -0.829 3.939 1.00 0.00 C ATOM 371 CG PHE A 23 -4.163 -0.677 5.359 1.00 0.00 C ATOM 372 CD1 PHE A 23 -3.299 -0.188 6.352 1.00 0.00 C ATOM 373 CD2 PHE A 23 -5.495 -0.970 5.716 1.00 0.00 C ATOM 374 CE1 PHE A 23 -3.747 0.012 7.667 1.00 0.00 C ATOM 375 CE2 PHE A 23 -5.948 -0.802 7.036 1.00 0.00 C ATOM 376 CZ PHE A 23 -5.071 -0.304 8.011 1.00 0.00 C ATOM 0 H PHE A 23 -5.204 0.406 1.725 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.576 1.335 3.916 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.256 -1.587 3.419 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.635 -1.169 3.937 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.273 0.038 6.100 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -6.179 -1.330 4.962 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.074 0.408 8.413 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.965 -1.055 7.298 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.414 -0.164 9.025 1.00 0.00 H new ATOM 386 N TYR A 24 -1.513 0.954 2.304 1.00 0.00 N ATOM 387 CA TYR A 24 -0.347 0.962 1.391 1.00 0.00 C ATOM 388 C TYR A 24 0.955 0.626 2.153 1.00 0.00 C ATOM 389 O TYR A 24 1.053 0.933 3.340 1.00 0.00 O ATOM 390 CB TYR A 24 -0.211 2.251 0.493 1.00 0.00 C ATOM 391 CG TYR A 24 0.372 3.505 1.127 1.00 0.00 C ATOM 392 CD1 TYR A 24 -0.360 4.280 2.041 1.00 0.00 C ATOM 393 CD2 TYR A 24 1.681 3.922 0.804 1.00 0.00 C ATOM 394 CE1 TYR A 24 0.178 5.456 2.595 1.00 0.00 C ATOM 395 CE2 TYR A 24 2.242 5.074 1.387 1.00 0.00 C ATOM 396 CZ TYR A 24 1.480 5.856 2.260 1.00 0.00 C ATOM 397 OH TYR A 24 2.037 7.037 2.795 1.00 0.00 O ATOM 0 H TYR A 24 -1.266 1.313 3.226 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.536 0.167 0.669 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.406 1.994 -0.368 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.202 2.499 0.113 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.354 3.968 2.324 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.262 3.348 0.098 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.411 6.050 3.278 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.260 5.353 1.160 1.00 0.00 H new ATOM 0 HH TYR A 24 1.655 7.207 3.681 1.00 0.00 H new ATOM 407 N PHE A 25 2.002 0.002 1.504 1.00 0.00 N ATOM 408 CA PHE A 25 3.287 -0.285 2.162 1.00 0.00 C ATOM 409 C PHE A 25 4.248 0.826 1.761 1.00 0.00 C ATOM 410 O PHE A 25 4.519 1.027 0.578 1.00 0.00 O ATOM 411 CB PHE A 25 3.895 -1.710 1.835 1.00 0.00 C ATOM 412 CG PHE A 25 4.856 -2.164 2.926 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.210 -1.751 2.995 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.393 -3.045 3.926 1.00 0.00 C ATOM 415 CE1 PHE A 25 6.995 -2.124 4.103 1.00 0.00 C ATOM 416 CE2 PHE A 25 5.153 -3.416 5.028 1.00 0.00 C ATOM 417 CZ PHE A 25 6.457 -2.920 5.124 1.00 0.00 C ATOM 0 H PHE A 25 1.959 -0.301 0.531 1.00 0.00 H new ATOM 0 HA PHE A 25 3.120 -0.314 3.239 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.089 -2.437 1.731 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.417 -1.675 0.879 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.637 -1.154 2.203 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.397 -3.452 3.830 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.021 -1.794 4.167 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.749 -4.068 5.788 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.055 -3.152 5.993 1.00 0.00 H new ATOM 427 N LYS A 26 4.753 1.585 2.755 1.00 0.00 N ATOM 428 CA LYS A 26 5.655 2.682 2.587 1.00 0.00 C ATOM 429 C LYS A 26 7.054 2.241 2.982 1.00 0.00 C ATOM 430 O LYS A 26 7.354 2.015 4.158 1.00 0.00 O ATOM 431 CB LYS A 26 5.121 3.782 3.511 1.00 0.00 C ATOM 432 CG LYS A 26 5.920 5.063 3.669 1.00 0.00 C ATOM 433 CD LYS A 26 6.094 5.993 2.451 1.00 0.00 C ATOM 434 CE LYS A 26 5.574 7.404 2.735 1.00 0.00 C ATOM 435 NZ LYS A 26 5.702 8.285 1.544 1.00 0.00 N ATOM 0 H LYS A 26 4.515 1.420 3.733 1.00 0.00 H new ATOM 0 HA LYS A 26 5.716 3.038 1.559 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.127 4.056 3.156 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.997 3.347 4.503 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.453 5.646 4.463 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.916 4.789 4.018 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.148 6.042 2.179 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.563 5.575 1.596 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.529 7.353 3.039 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.128 7.836 3.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.340 9.233 1.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.703 8.354 1.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.153 7.886 0.756 1.00 0.00 H new ATOM 449 N TRP A 27 7.967 2.122 1.978 1.00 0.00 N ATOM 450 CA TRP A 27 9.388 1.794 2.007 1.00 0.00 C ATOM 451 C TRP A 27 10.255 2.486 3.057 1.00 0.00 C ATOM 452 O TRP A 27 11.008 1.848 3.790 1.00 0.00 O ATOM 453 CB TRP A 27 9.917 2.134 0.570 1.00 0.00 C ATOM 454 CG TRP A 27 11.386 2.104 0.243 1.00 0.00 C ATOM 455 CD1 TRP A 27 12.149 3.074 -0.309 1.00 0.00 C ATOM 456 CD2 TRP A 27 12.250 1.013 0.551 1.00 0.00 C ATOM 457 NE1 TRP A 27 13.462 2.672 -0.333 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.552 1.407 0.203 1.00 0.00 C ATOM 459 CE3 TRP A 27 11.988 -0.216 1.108 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.635 0.559 0.422 1.00 0.00 C ATOM 461 CZ3 TRP A 27 13.069 -1.051 1.407 1.00 0.00 C ATOM 462 CH2 TRP A 27 14.380 -0.681 1.050 1.00 0.00 C ATOM 0 H TRP A 27 7.667 2.277 1.016 1.00 0.00 H new ATOM 0 HA TRP A 27 9.469 0.747 2.298 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.426 1.447 -0.119 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.560 3.136 0.330 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.782 4.021 -0.675 1.00 0.00 H new ATOM 0 HE1 TRP A 27 14.244 3.221 -0.690 1.00 0.00 H new ATOM 0 HE3 TRP A 27 10.974 -0.528 1.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.634 0.839 0.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 12.897 -1.988 1.916 1.00 0.00 H new ATOM 0 HH2 TRP A 27 15.200 -1.352 1.259 1.00 0.00 H new ATOM 473 N THR A 28 10.140 3.839 3.139 1.00 0.00 N ATOM 474 CA THR A 28 10.873 4.709 4.057 1.00 0.00 C ATOM 475 C THR A 28 10.256 4.784 5.454 1.00 0.00 C ATOM 476 O THR A 28 10.759 5.496 6.315 1.00 0.00 O ATOM 477 CB THR A 28 11.137 6.124 3.504 1.00 0.00 C ATOM 478 OG1 THR A 28 9.991 6.694 2.872 1.00 0.00 O ATOM 479 CG2 THR A 28 12.229 6.020 2.431 1.00 0.00 C ATOM 0 H THR A 28 9.504 4.360 2.536 1.00 0.00 H new ATOM 0 HA THR A 28 11.842 4.219 4.153 1.00 0.00 H new ATOM 0 HB THR A 28 11.419 6.755 4.347 1.00 0.00 H new ATOM 0 HG1 THR A 28 10.211 7.590 2.541 1.00 0.00 H new ATOM 0 HG21 THR A 28 12.434 7.010 2.024 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.138 5.615 2.875 1.00 0.00 H new ATOM 0 HG23 THR A 28 11.891 5.361 1.631 1.00 0.00 H new ATOM 487 N ALA A 29 9.177 4.006 5.724 1.00 0.00 N ATOM 488 CA ALA A 29 8.552 3.844 7.034 1.00 0.00 C ATOM 489 C ALA A 29 8.893 2.456 7.564 1.00 0.00 C ATOM 490 O ALA A 29 9.270 2.287 8.722 1.00 0.00 O ATOM 491 CB ALA A 29 7.013 4.036 6.968 1.00 0.00 C ATOM 0 H ALA A 29 8.712 3.460 4.999 1.00 0.00 H new ATOM 0 HA ALA A 29 8.938 4.611 7.706 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.587 3.907 7.963 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.787 5.038 6.603 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.583 3.298 6.291 1.00 0.00 H new ATOM 497 N LYS A 30 8.737 1.432 6.672 1.00 0.00 N ATOM 498 CA LYS A 30 8.993 0.006 6.860 1.00 0.00 C ATOM 499 C LYS A 30 7.847 -0.699 7.573 1.00 0.00 C ATOM 500 O LYS A 30 7.991 -1.739 8.207 1.00 0.00 O ATOM 501 CB LYS A 30 10.398 -0.379 7.413 1.00 0.00 C ATOM 502 CG LYS A 30 10.918 -1.719 6.844 1.00 0.00 C ATOM 503 CD LYS A 30 11.461 -1.634 5.400 1.00 0.00 C ATOM 504 CE LYS A 30 12.848 -0.980 5.267 1.00 0.00 C ATOM 505 NZ LYS A 30 13.897 -1.824 5.889 1.00 0.00 N ATOM 0 H LYS A 30 8.399 1.621 5.728 1.00 0.00 H new ATOM 0 HA LYS A 30 9.031 -0.384 5.843 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.108 0.413 7.173 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.350 -0.445 8.500 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.709 -2.093 7.495 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.109 -2.449 6.872 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.509 -2.641 4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.751 -1.073 4.793 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.080 -0.823 4.214 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.838 0.002 5.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.835 -1.451 5.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.783 -1.814 6.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.810 -2.800 5.540 1.00 0.00 H new ATOM 519 N LYS A 31 6.642 -0.109 7.457 1.00 0.00 N ATOM 520 CA LYS A 31 5.411 -0.589 8.032 1.00 0.00 C ATOM 521 C LYS A 31 4.302 -0.136 7.097 1.00 0.00 C ATOM 522 O LYS A 31 4.492 0.769 6.281 1.00 0.00 O ATOM 523 CB LYS A 31 5.260 -0.027 9.484 1.00 0.00 C ATOM 524 CG LYS A 31 4.112 -0.582 10.341 1.00 0.00 C ATOM 525 CD LYS A 31 4.196 -0.166 11.810 1.00 0.00 C ATOM 526 CE LYS A 31 3.072 -0.783 12.651 1.00 0.00 C ATOM 527 NZ LYS A 31 3.176 -0.342 14.056 1.00 0.00 N ATOM 0 H LYS A 31 6.515 0.756 6.931 1.00 0.00 H new ATOM 0 HA LYS A 31 5.380 -1.674 8.126 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.195 -0.209 10.014 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.137 1.054 9.416 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.163 -0.241 9.928 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.115 -1.670 10.278 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.161 -0.469 12.217 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.147 0.921 11.882 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.104 -0.493 12.243 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.127 -1.870 12.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.407 -0.769 14.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.093 -0.640 14.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.101 0.694 14.101 1.00 0.00 H new ATOM 541 N CYS A 32 3.093 -0.740 7.230 1.00 0.00 N ATOM 542 CA CYS A 32 1.848 -0.437 6.523 1.00 0.00 C ATOM 543 C CYS A 32 1.104 0.773 7.073 1.00 0.00 C ATOM 544 O CYS A 32 0.851 0.867 8.274 1.00 0.00 O ATOM 545 CB CYS A 32 0.884 -1.648 6.654 1.00 0.00 C ATOM 546 SG CYS A 32 1.580 -3.031 5.758 1.00 0.00 S ATOM 0 H CYS A 32 2.967 -1.509 7.888 1.00 0.00 H new ATOM 0 HA CYS A 32 2.134 -0.224 5.493 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.744 -1.909 7.703 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.098 -1.395 6.255 1.00 0.00 H new ATOM 551 N LEU A 33 0.708 1.718 6.187 1.00 0.00 N ATOM 552 CA LEU A 33 -0.014 2.933 6.541 1.00 0.00 C ATOM 553 C LEU A 33 -1.357 2.982 5.807 1.00 0.00 C ATOM 554 O LEU A 33 -1.439 2.452 4.697 1.00 0.00 O ATOM 555 CB LEU A 33 0.807 4.201 6.155 1.00 0.00 C ATOM 556 CG LEU A 33 2.212 4.289 6.786 1.00 0.00 C ATOM 557 CD1 LEU A 33 2.924 5.528 6.240 1.00 0.00 C ATOM 558 CD2 LEU A 33 2.178 4.316 8.323 1.00 0.00 C ATOM 0 H LEU A 33 0.893 1.641 5.187 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.175 2.920 7.619 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.910 4.231 5.070 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.239 5.085 6.446 1.00 0.00 H new ATOM 0 HG LEU A 33 2.759 3.387 6.512 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.919 5.600 6.680 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.011 5.449 5.156 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.350 6.419 6.494 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.196 4.378 8.708 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.609 5.183 8.659 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.705 3.406 8.693 1.00 0.00 H new ATOM 570 N PRO A 34 -2.440 3.567 6.363 1.00 0.00 N ATOM 571 CA PRO A 34 -3.710 3.778 5.674 1.00 0.00 C ATOM 572 C PRO A 34 -3.707 5.083 4.875 1.00 0.00 C ATOM 573 O PRO A 34 -3.507 6.169 5.417 1.00 0.00 O ATOM 574 CB PRO A 34 -4.711 3.809 6.848 1.00 0.00 C ATOM 575 CG PRO A 34 -3.939 4.451 8.020 1.00 0.00 C ATOM 576 CD PRO A 34 -2.468 4.098 7.728 1.00 0.00 C ATOM 0 HA PRO A 34 -3.943 3.016 4.931 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.597 4.391 6.595 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -5.051 2.805 7.103 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.092 5.530 8.057 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.264 4.050 8.980 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.831 4.978 7.817 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.095 3.362 8.440 1.00 0.00 H new ATOM 584 N PHE A 35 -4.012 4.971 3.561 1.00 0.00 N ATOM 585 CA PHE A 35 -4.320 6.112 2.703 1.00 0.00 C ATOM 586 C PHE A 35 -5.780 5.898 2.316 1.00 0.00 C ATOM 587 O PHE A 35 -6.464 5.005 2.833 1.00 0.00 O ATOM 588 CB PHE A 35 -3.319 6.376 1.507 1.00 0.00 C ATOM 589 CG PHE A 35 -3.429 5.541 0.237 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.393 4.131 0.276 1.00 0.00 C ATOM 591 CD2 PHE A 35 -3.643 6.166 -1.020 1.00 0.00 C ATOM 592 CE1 PHE A 35 -3.618 3.362 -0.870 1.00 0.00 C ATOM 593 CE2 PHE A 35 -3.864 5.383 -2.163 1.00 0.00 C ATOM 594 CZ PHE A 35 -3.879 3.988 -2.084 1.00 0.00 C ATOM 0 H PHE A 35 -4.048 4.075 3.074 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.178 7.055 3.231 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.422 7.422 1.220 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.308 6.250 1.894 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.187 3.634 1.213 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -3.636 7.243 -1.096 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.589 2.284 -0.812 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.025 5.865 -3.116 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.093 3.398 -2.963 1.00 0.00 H new ATOM 604 N LEU A 36 -6.313 6.655 1.345 1.00 0.00 N ATOM 605 CA LEU A 36 -7.647 6.472 0.833 1.00 0.00 C ATOM 606 C LEU A 36 -7.502 6.153 -0.641 1.00 0.00 C ATOM 607 O LEU A 36 -6.518 6.531 -1.262 1.00 0.00 O ATOM 608 CB LEU A 36 -8.456 7.792 1.028 1.00 0.00 C ATOM 609 CG LEU A 36 -8.711 8.184 2.505 1.00 0.00 C ATOM 610 CD1 LEU A 36 -8.979 9.691 2.699 1.00 0.00 C ATOM 611 CD2 LEU A 36 -9.826 7.336 3.127 1.00 0.00 C ATOM 0 H LEU A 36 -5.807 7.419 0.897 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.176 5.671 1.350 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.921 8.605 0.538 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.416 7.691 0.522 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.784 7.969 3.036 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.149 9.897 3.756 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.117 10.261 2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.860 9.981 2.126 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -9.978 7.638 4.163 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.750 7.482 2.567 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -9.544 6.284 3.094 1.00 0.00 H new ATOM 623 N PHE A 37 -8.489 5.469 -1.252 1.00 0.00 N ATOM 624 CA PHE A 37 -8.509 5.188 -2.696 1.00 0.00 C ATOM 625 C PHE A 37 -9.729 5.855 -3.349 1.00 0.00 C ATOM 626 O PHE A 37 -10.835 5.790 -2.803 1.00 0.00 O ATOM 627 CB PHE A 37 -8.475 3.639 -2.928 1.00 0.00 C ATOM 628 CG PHE A 37 -8.628 3.144 -4.369 1.00 0.00 C ATOM 629 CD1 PHE A 37 -7.875 3.619 -5.485 1.00 0.00 C ATOM 630 CD2 PHE A 37 -9.628 2.178 -4.615 1.00 0.00 C ATOM 631 CE1 PHE A 37 -8.066 3.058 -6.754 1.00 0.00 C ATOM 632 CE2 PHE A 37 -9.834 1.649 -5.892 1.00 0.00 C ATOM 633 CZ PHE A 37 -9.011 2.052 -6.947 1.00 0.00 C ATOM 0 H PHE A 37 -9.297 5.096 -0.753 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.625 5.612 -3.172 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -7.530 3.260 -2.539 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -9.269 3.190 -2.331 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -7.156 4.413 -5.350 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -10.248 1.840 -3.798 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.477 3.407 -7.589 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -10.624 0.933 -6.062 1.00 0.00 H new ATOM 0 HZ PHE A 37 -9.108 1.582 -7.915 1.00 0.00 H new ATOM 643 N SER A 38 -9.537 6.486 -4.556 1.00 0.00 N ATOM 644 CA SER A 38 -10.594 7.093 -5.360 1.00 0.00 C ATOM 645 C SER A 38 -10.888 6.372 -6.690 1.00 0.00 C ATOM 646 O SER A 38 -11.248 6.999 -7.681 1.00 0.00 O ATOM 647 CB SER A 38 -10.289 8.593 -5.613 1.00 0.00 C ATOM 648 OG SER A 38 -11.453 9.363 -5.892 1.00 0.00 O ATOM 0 H SER A 38 -8.615 6.575 -4.983 1.00 0.00 H new ATOM 0 HA SER A 38 -11.503 6.989 -4.768 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.788 9.008 -4.738 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.595 8.680 -6.449 1.00 0.00 H new ATOM 0 HG SER A 38 -11.979 9.469 -5.072 1.00 0.00 H new ATOM 654 N GLY A 39 -10.831 5.014 -6.741 1.00 0.00 N ATOM 655 CA GLY A 39 -11.421 4.133 -7.777 1.00 0.00 C ATOM 656 C GLY A 39 -10.830 4.049 -9.169 1.00 0.00 C ATOM 657 O GLY A 39 -10.637 2.968 -9.716 1.00 0.00 O ATOM 0 H GLY A 39 -10.346 4.479 -6.021 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.422 3.122 -7.371 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.463 4.431 -7.892 1.00 0.00 H new ATOM 661 N CYS A 40 -10.506 5.216 -9.759 1.00 0.00 N ATOM 662 CA CYS A 40 -9.817 5.386 -11.027 1.00 0.00 C ATOM 663 C CYS A 40 -8.495 6.083 -10.689 1.00 0.00 C ATOM 664 O CYS A 40 -8.322 6.589 -9.582 1.00 0.00 O ATOM 665 CB CYS A 40 -10.766 6.057 -12.091 1.00 0.00 C ATOM 666 SG CYS A 40 -10.613 7.819 -12.600 1.00 0.00 S ATOM 0 H CYS A 40 -10.738 6.111 -9.327 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.557 4.457 -11.535 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.679 5.463 -13.001 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.784 5.929 -11.723 1.00 0.00 H new ATOM 671 N GLY A 41 -7.500 6.130 -11.609 1.00 0.00 N ATOM 672 CA GLY A 41 -6.216 6.829 -11.352 1.00 0.00 C ATOM 673 C GLY A 41 -5.116 5.992 -10.735 1.00 0.00 C ATOM 674 O GLY A 41 -3.942 6.223 -11.023 1.00 0.00 O ATOM 0 H GLY A 41 -7.561 5.695 -12.530 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.851 7.234 -12.296 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.412 7.677 -10.695 1.00 0.00 H new ATOM 678 N GLY A 42 -5.468 5.004 -9.854 1.00 0.00 N ATOM 679 CA GLY A 42 -4.575 4.077 -9.147 1.00 0.00 C ATOM 680 C GLY A 42 -3.680 3.121 -9.919 1.00 0.00 C ATOM 681 O GLY A 42 -3.564 3.157 -11.140 1.00 0.00 O ATOM 0 H GLY A 42 -6.446 4.838 -9.616 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.927 4.679 -8.510 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.197 3.472 -8.488 1.00 0.00 H new ATOM 685 N ASN A 43 -2.978 2.227 -9.182 1.00 0.00 N ATOM 686 CA ASN A 43 -2.066 1.241 -9.752 1.00 0.00 C ATOM 687 C ASN A 43 -2.218 -0.135 -9.124 1.00 0.00 C ATOM 688 O ASN A 43 -3.143 -0.867 -9.456 1.00 0.00 O ATOM 689 CB ASN A 43 -0.579 1.718 -9.874 1.00 0.00 C ATOM 690 CG ASN A 43 0.107 2.161 -8.572 1.00 0.00 C ATOM 691 OD1 ASN A 43 0.176 1.521 -7.522 1.00 0.00 O ATOM 692 ND2 ASN A 43 0.713 3.348 -8.648 1.00 0.00 N ATOM 0 H ASN A 43 -3.039 2.181 -8.165 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.386 1.134 -10.788 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.005 0.907 -10.309 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.544 2.549 -10.578 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.224 3.712 -7.844 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.665 3.891 -9.510 1.00 0.00 H new ATOM 699 N ALA A 44 -1.291 -0.550 -8.234 1.00 0.00 N ATOM 700 CA ALA A 44 -1.265 -1.887 -7.678 1.00 0.00 C ATOM 701 C ALA A 44 -0.568 -1.963 -6.327 1.00 0.00 C ATOM 702 O ALA A 44 -0.440 -3.035 -5.740 1.00 0.00 O ATOM 703 CB ALA A 44 -0.635 -2.866 -8.697 1.00 0.00 C ATOM 0 H ALA A 44 -0.542 0.050 -7.890 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.298 -2.180 -7.489 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.618 -3.870 -8.274 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.226 -2.868 -9.613 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.383 -2.550 -8.923 1.00 0.00 H new ATOM 709 N ASN A 45 -0.136 -0.823 -5.714 1.00 0.00 N ATOM 710 CA ASN A 45 0.450 -0.826 -4.359 1.00 0.00 C ATOM 711 C ASN A 45 -0.658 -0.487 -3.359 1.00 0.00 C ATOM 712 O ASN A 45 -0.522 0.428 -2.553 1.00 0.00 O ATOM 713 CB ASN A 45 1.613 0.214 -4.203 1.00 0.00 C ATOM 714 CG ASN A 45 2.390 0.042 -2.867 1.00 0.00 C ATOM 715 OD1 ASN A 45 2.292 -0.938 -2.138 1.00 0.00 O ATOM 716 ND2 ASN A 45 3.163 1.062 -2.444 1.00 0.00 N ATOM 0 H ASN A 45 -0.186 0.101 -6.143 1.00 0.00 H new ATOM 0 HA ASN A 45 0.872 -1.814 -4.175 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.305 0.108 -5.038 1.00 0.00 H new ATOM 0 HB3 ASN A 45 1.203 1.223 -4.254 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.641 1.001 -1.545 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.270 1.895 -3.023 1.00 0.00 H new ATOM 723 N ARG A 46 -1.777 -1.235 -3.405 1.00 0.00 N ATOM 724 CA ARG A 46 -2.935 -1.017 -2.572 1.00 0.00 C ATOM 725 C ARG A 46 -3.456 -2.362 -2.145 1.00 0.00 C ATOM 726 O ARG A 46 -3.362 -3.367 -2.857 1.00 0.00 O ATOM 727 CB ARG A 46 -4.024 -0.122 -3.227 1.00 0.00 C ATOM 728 CG ARG A 46 -4.635 -0.648 -4.551 1.00 0.00 C ATOM 729 CD ARG A 46 -3.957 -0.099 -5.822 1.00 0.00 C ATOM 730 NE ARG A 46 -4.485 1.288 -5.996 1.00 0.00 N ATOM 731 CZ ARG A 46 -3.820 2.437 -6.056 1.00 0.00 C ATOM 732 NH1 ARG A 46 -2.529 2.677 -6.299 1.00 0.00 N ATOM 733 NH2 ARG A 46 -4.616 3.470 -5.868 1.00 0.00 N ATOM 0 H ARG A 46 -1.885 -2.022 -4.044 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.635 -0.442 -1.696 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.832 0.017 -2.508 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.592 0.861 -3.415 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.572 -1.736 -4.560 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.694 -0.390 -4.577 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.872 -0.094 -5.716 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.190 -0.718 -6.688 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.499 1.364 -6.081 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -1.891 1.901 -6.476 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.181 3.636 -6.308 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.612 3.323 -5.702 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.237 4.417 -5.888 1.00 0.00 H new ATOM 747 N PHE A 47 -3.953 -2.380 -0.893 1.00 0.00 N ATOM 748 CA PHE A 47 -4.341 -3.536 -0.110 1.00 0.00 C ATOM 749 C PHE A 47 -5.731 -3.256 0.458 1.00 0.00 C ATOM 750 O PHE A 47 -5.959 -2.160 0.973 1.00 0.00 O ATOM 751 CB PHE A 47 -3.263 -3.621 1.029 1.00 0.00 C ATOM 752 CG PHE A 47 -1.864 -3.740 0.417 1.00 0.00 C ATOM 753 CD1 PHE A 47 -1.469 -4.824 -0.399 1.00 0.00 C ATOM 754 CD2 PHE A 47 -0.948 -2.678 0.550 1.00 0.00 C ATOM 755 CE1 PHE A 47 -0.214 -4.833 -1.043 1.00 0.00 C ATOM 756 CE2 PHE A 47 0.297 -2.679 -0.093 1.00 0.00 C ATOM 757 CZ PHE A 47 0.664 -3.761 -0.886 1.00 0.00 C ATOM 0 H PHE A 47 -4.099 -1.513 -0.377 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.385 -4.470 -0.671 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.319 -2.734 1.661 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.464 -4.481 1.668 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.140 -5.660 -0.532 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.215 -1.834 1.169 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.068 -5.673 -1.660 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.969 -1.842 0.027 1.00 0.00 H new ATOM 0 HZ PHE A 47 1.625 -3.771 -1.378 1.00 0.00 H new ATOM 767 N GLN A 48 -6.712 -4.215 0.394 1.00 0.00 N ATOM 768 CA GLN A 48 -8.102 -4.026 0.862 1.00 0.00 C ATOM 769 C GLN A 48 -8.319 -3.985 2.383 1.00 0.00 C ATOM 770 O GLN A 48 -9.346 -3.530 2.874 1.00 0.00 O ATOM 771 CB GLN A 48 -9.095 -5.024 0.150 1.00 0.00 C ATOM 772 CG GLN A 48 -9.432 -6.394 0.814 1.00 0.00 C ATOM 773 CD GLN A 48 -8.210 -7.232 1.137 1.00 0.00 C ATOM 774 OE1 GLN A 48 -7.855 -7.417 2.296 1.00 0.00 O ATOM 775 NE2 GLN A 48 -7.523 -7.768 0.112 1.00 0.00 N ATOM 0 H GLN A 48 -6.544 -5.145 0.010 1.00 0.00 H new ATOM 0 HA GLN A 48 -8.337 -3.007 0.554 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -10.036 -4.495 0.003 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -8.689 -5.234 -0.840 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -9.992 -6.215 1.732 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -10.084 -6.960 0.148 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.829 -7.606 -0.847 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -6.696 -8.336 0.294 1.00 0.00 H new ATOM 784 N THR A 49 -7.318 -4.467 3.153 1.00 0.00 N ATOM 785 CA THR A 49 -7.250 -4.492 4.612 1.00 0.00 C ATOM 786 C THR A 49 -5.768 -4.297 4.909 1.00 0.00 C ATOM 787 O THR A 49 -4.967 -4.169 3.984 1.00 0.00 O ATOM 788 CB THR A 49 -7.768 -5.792 5.272 1.00 0.00 C ATOM 789 OG1 THR A 49 -7.148 -6.977 4.771 1.00 0.00 O ATOM 790 CG2 THR A 49 -9.287 -5.925 5.076 1.00 0.00 C ATOM 0 H THR A 49 -6.483 -4.875 2.732 1.00 0.00 H new ATOM 0 HA THR A 49 -7.903 -3.725 5.029 1.00 0.00 H new ATOM 0 HB THR A 49 -7.512 -5.703 6.328 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.375 -7.090 3.825 1.00 0.00 H new ATOM 0 HG21 THR A 49 -9.635 -6.845 5.546 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.789 -5.072 5.532 1.00 0.00 H new ATOM 0 HG23 THR A 49 -9.515 -5.953 4.011 1.00 0.00 H new ATOM 798 N ILE A 50 -5.323 -4.330 6.201 1.00 0.00 N ATOM 799 CA ILE A 50 -3.907 -4.242 6.587 1.00 0.00 C ATOM 800 C ILE A 50 -3.121 -5.532 6.369 1.00 0.00 C ATOM 801 O ILE A 50 -1.912 -5.516 6.145 1.00 0.00 O ATOM 802 CB ILE A 50 -3.726 -3.732 8.025 1.00 0.00 C ATOM 803 CG1 ILE A 50 -2.283 -3.220 8.292 1.00 0.00 C ATOM 804 CG2 ILE A 50 -4.227 -4.740 9.098 1.00 0.00 C ATOM 805 CD1 ILE A 50 -2.125 -2.491 9.629 1.00 0.00 C ATOM 0 H ILE A 50 -5.953 -4.419 6.998 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.482 -3.505 5.905 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.378 -2.864 8.124 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.596 -4.066 8.267 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.991 -2.548 7.485 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -4.071 -4.321 10.092 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.289 -4.933 8.948 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -3.672 -5.674 9.007 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.092 -2.163 9.745 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.785 -1.624 9.651 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.385 -3.166 10.444 1.00 0.00 H new ATOM 817 N GLY A 51 -3.805 -6.713 6.408 1.00 0.00 N ATOM 818 CA GLY A 51 -3.153 -8.029 6.391 1.00 0.00 C ATOM 819 C GLY A 51 -2.932 -8.625 5.026 1.00 0.00 C ATOM 820 O GLY A 51 -2.688 -9.816 4.850 1.00 0.00 O ATOM 0 H GLY A 51 -4.823 -6.764 6.452 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -2.189 -7.944 6.892 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.756 -8.722 6.977 1.00 0.00 H new ATOM 824 N GLU A 52 -2.950 -7.728 4.023 1.00 0.00 N ATOM 825 CA GLU A 52 -2.601 -7.968 2.636 1.00 0.00 C ATOM 826 C GLU A 52 -1.315 -7.183 2.310 1.00 0.00 C ATOM 827 O GLU A 52 -0.665 -7.404 1.295 1.00 0.00 O ATOM 828 CB GLU A 52 -3.804 -7.548 1.735 1.00 0.00 C ATOM 829 CG GLU A 52 -3.737 -7.978 0.248 1.00 0.00 C ATOM 830 CD GLU A 52 -4.058 -9.462 0.086 1.00 0.00 C ATOM 831 OE1 GLU A 52 -5.266 -9.790 0.234 1.00 0.00 O ATOM 832 OE2 GLU A 52 -3.126 -10.270 -0.173 1.00 0.00 O ATOM 0 H GLU A 52 -3.228 -6.760 4.184 1.00 0.00 H new ATOM 0 HA GLU A 52 -2.403 -9.023 2.449 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.715 -7.960 2.169 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.896 -6.463 1.772 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.441 -7.385 -0.336 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.742 -7.773 -0.148 1.00 0.00 H new ATOM 839 N CYS A 53 -0.925 -6.216 3.184 1.00 0.00 N ATOM 840 CA CYS A 53 0.190 -5.285 3.025 1.00 0.00 C ATOM 841 C CYS A 53 1.565 -5.794 3.515 1.00 0.00 C ATOM 842 O CYS A 53 2.595 -5.585 2.872 1.00 0.00 O ATOM 843 CB CYS A 53 -0.286 -3.919 3.661 1.00 0.00 C ATOM 844 SG CYS A 53 0.939 -2.606 3.881 1.00 0.00 S ATOM 0 H CYS A 53 -1.419 -6.070 4.064 1.00 0.00 H new ATOM 0 HA CYS A 53 0.413 -5.155 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.089 -3.524 3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.718 -4.139 4.637 1.00 0.00 H new ATOM 849 N ARG A 54 1.629 -6.448 4.693 1.00 0.00 N ATOM 850 CA ARG A 54 2.846 -6.924 5.367 1.00 0.00 C ATOM 851 C ARG A 54 3.381 -8.272 4.867 1.00 0.00 C ATOM 852 O ARG A 54 4.575 -8.555 4.909 1.00 0.00 O ATOM 853 CB ARG A 54 2.723 -6.746 6.901 1.00 0.00 C ATOM 854 CG ARG A 54 1.839 -7.687 7.742 1.00 0.00 C ATOM 855 CD ARG A 54 0.339 -7.395 7.732 1.00 0.00 C ATOM 856 NE ARG A 54 -0.281 -7.994 8.978 1.00 0.00 N ATOM 857 CZ ARG A 54 -0.407 -7.328 10.148 1.00 0.00 C ATOM 858 NH1 ARG A 54 0.169 -6.143 10.281 1.00 0.00 N ATOM 859 NH2 ARG A 54 -1.036 -7.834 11.207 1.00 0.00 N ATOM 0 H ARG A 54 0.787 -6.668 5.224 1.00 0.00 H new ATOM 0 HA ARG A 54 3.668 -6.276 5.064 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.731 -6.805 7.311 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.366 -5.731 7.077 1.00 0.00 H new ATOM 0 HG2 ARG A 54 1.991 -8.707 7.388 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.188 -7.652 8.774 1.00 0.00 H new ATOM 0 HD2 ARG A 54 0.164 -6.320 7.702 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.122 -7.818 6.840 1.00 0.00 H new ATOM 0 HE ARG A 54 -0.623 -8.954 8.932 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.699 -5.744 9.506 1.00 0.00 H new ATOM 0 HH12 ARG A 54 0.082 -5.629 11.158 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -1.450 -8.765 11.158 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -1.104 -7.291 12.068 1.00 0.00 H new ATOM 873 N LYS A 55 2.489 -9.114 4.286 1.00 0.00 N ATOM 874 CA LYS A 55 2.762 -10.421 3.670 1.00 0.00 C ATOM 875 C LYS A 55 3.506 -10.378 2.321 1.00 0.00 C ATOM 876 O LYS A 55 4.084 -11.356 1.856 1.00 0.00 O ATOM 877 CB LYS A 55 1.405 -11.180 3.575 1.00 0.00 C ATOM 878 CG LYS A 55 1.467 -12.663 3.163 1.00 0.00 C ATOM 879 CD LYS A 55 0.244 -13.485 3.614 1.00 0.00 C ATOM 880 CE LYS A 55 0.099 -13.597 5.145 1.00 0.00 C ATOM 881 NZ LYS A 55 -1.007 -14.522 5.496 1.00 0.00 N ATOM 0 H LYS A 55 1.499 -8.875 4.236 1.00 0.00 H new ATOM 0 HA LYS A 55 3.470 -10.951 4.308 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.912 -11.117 4.545 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.771 -10.655 2.860 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.555 -12.726 2.078 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.368 -13.110 3.583 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.658 -13.030 3.205 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.316 -14.487 3.191 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.032 -13.955 5.579 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.094 -12.612 5.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.091 -14.586 6.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.899 -14.164 5.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.808 -15.465 5.106 1.00 0.00 H new ATOM 895 N LYS A 56 3.547 -9.187 1.665 1.00 0.00 N ATOM 896 CA LYS A 56 4.272 -8.905 0.429 1.00 0.00 C ATOM 897 C LYS A 56 5.595 -8.171 0.683 1.00 0.00 C ATOM 898 O LYS A 56 6.506 -8.182 -0.146 1.00 0.00 O ATOM 899 CB LYS A 56 3.359 -8.050 -0.526 1.00 0.00 C ATOM 900 CG LYS A 56 2.706 -8.931 -1.597 1.00 0.00 C ATOM 901 CD LYS A 56 1.755 -8.211 -2.588 1.00 0.00 C ATOM 902 CE LYS A 56 0.280 -8.303 -2.144 1.00 0.00 C ATOM 903 NZ LYS A 56 -0.209 -9.706 -2.160 1.00 0.00 N ATOM 0 H LYS A 56 3.047 -8.369 2.013 1.00 0.00 H new ATOM 0 HA LYS A 56 4.519 -9.859 -0.037 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.587 -7.548 0.057 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.955 -7.272 -1.004 1.00 0.00 H new ATOM 0 HG2 LYS A 56 3.496 -9.415 -2.171 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.146 -9.721 -1.096 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.044 -7.163 -2.671 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.863 -8.651 -3.579 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.175 -7.892 -1.140 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.338 -7.694 -2.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.244 -9.712 -2.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.220 -10.214 -2.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 0.054 -10.176 -1.270 1.00 0.00 H new ATOM 917 N CYS A 57 5.688 -7.443 1.822 1.00 0.00 N ATOM 918 CA CYS A 57 6.750 -6.476 2.104 1.00 0.00 C ATOM 919 C CYS A 57 7.337 -6.486 3.510 1.00 0.00 C ATOM 920 O CYS A 57 7.877 -5.471 3.937 1.00 0.00 O ATOM 921 CB CYS A 57 6.157 -5.072 1.891 1.00 0.00 C ATOM 922 SG CYS A 57 6.076 -4.782 0.138 1.00 0.00 S ATOM 0 H CYS A 57 5.008 -7.521 2.578 1.00 0.00 H new ATOM 0 HA CYS A 57 7.567 -6.752 1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.165 -5.004 2.337 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.776 -4.317 2.376 1.00 0.00 H new ATOM 927 N LEU A 58 7.317 -7.608 4.251 1.00 0.00 N ATOM 928 CA LEU A 58 8.032 -7.743 5.530 1.00 0.00 C ATOM 929 C LEU A 58 8.558 -9.159 5.756 1.00 0.00 C ATOM 930 O LEU A 58 9.479 -9.356 6.545 1.00 0.00 O ATOM 931 CB LEU A 58 7.234 -7.282 6.795 1.00 0.00 C ATOM 932 CG LEU A 58 7.330 -5.783 7.106 1.00 0.00 C ATOM 933 CD1 LEU A 58 6.397 -5.381 8.261 1.00 0.00 C ATOM 934 CD2 LEU A 58 8.750 -5.285 7.440 1.00 0.00 C ATOM 0 H LEU A 58 6.804 -8.447 3.979 1.00 0.00 H new ATOM 0 HA LEU A 58 8.866 -7.050 5.419 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.185 -7.544 6.661 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.594 -7.842 7.658 1.00 0.00 H new ATOM 0 HG LEU A 58 7.023 -5.305 6.176 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.493 -4.312 8.451 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.366 -5.610 7.992 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.670 -5.936 9.159 1.00 0.00 H new ATOM 0 HD21 LEU A 58 8.721 -4.215 7.646 1.00 0.00 H new ATOM 0 HD22 LEU A 58 9.124 -5.813 8.317 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.410 -5.474 6.594 1.00 0.00 H new ATOM 946 N GLY A 59 7.942 -10.181 5.103 1.00 0.00 N ATOM 947 CA GLY A 59 8.090 -11.621 5.317 1.00 0.00 C ATOM 948 C GLY A 59 7.242 -12.127 6.456 1.00 0.00 C ATOM 949 O GLY A 59 7.757 -12.599 7.463 1.00 0.00 O ATOM 0 H GLY A 59 7.277 -9.988 4.354 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.819 -12.150 4.404 1.00 0.00 H new ATOM 0 HA3 GLY A 59 9.137 -11.849 5.519 1.00 0.00 H new ATOM 953 N LYS A 60 5.910 -12.008 6.302 1.00 0.00 N ATOM 954 CA LYS A 60 4.932 -12.356 7.305 1.00 0.00 C ATOM 955 C LYS A 60 3.577 -12.548 6.562 1.00 0.00 C ATOM 956 O LYS A 60 3.534 -13.475 5.712 1.00 0.00 O ATOM 957 CB LYS A 60 4.872 -11.284 8.434 1.00 0.00 C ATOM 958 CG LYS A 60 4.839 -9.825 7.936 1.00 0.00 C ATOM 959 CD LYS A 60 5.048 -8.766 9.022 1.00 0.00 C ATOM 960 CE LYS A 60 4.153 -8.875 10.265 1.00 0.00 C ATOM 961 NZ LYS A 60 4.246 -7.622 11.055 1.00 0.00 N ATOM 962 OXT LYS A 60 2.584 -11.803 6.781 1.00 0.00 O ATOM 0 H LYS A 60 5.489 -11.654 5.443 1.00 0.00 H new ATOM 0 HA LYS A 60 5.197 -13.280 7.818 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.986 -11.466 9.042 1.00 0.00 H new ATOM 0 HB3 LYS A 60 5.737 -11.412 9.084 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.608 -9.699 7.174 1.00 0.00 H new ATOM 0 HG3 LYS A 60 3.879 -9.644 7.452 1.00 0.00 H new ATOM 0 HD2 LYS A 60 6.088 -8.809 9.345 1.00 0.00 H new ATOM 0 HD3 LYS A 60 4.894 -7.784 8.575 1.00 0.00 H new ATOM 0 HE2 LYS A 60 3.120 -9.054 9.967 1.00 0.00 H new ATOM 0 HE3 LYS A 60 4.461 -9.725 10.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 3.640 -7.696 11.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.232 -7.470 11.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 3.932 -6.820 10.472 1.00 0.00 H new TER 976 LYS A 60