USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 456 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 58 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 26 GLN : amide:sc=-0.000593 X(o=-0.065,f=0.048) USER MOD Set 2.2: A 37 LYS NZ :NH3+ -102:sc= -0.0643 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 80:sc= -0.763 USER MOD Single : A 11 ASN : amide:sc= -4.09! C(o=-4.1!,f=-15!) USER MOD Single : A 18 THR OG1 : rot 38:sc= 0.848 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -0.201 K(o=-0.2,f=-2!) USER MOD Single : A 39 SER OG : rot 180:sc= -1.03 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= -0.0196 USER MOD Single : A 67 TYR OH : rot 179:sc= -1.99! USER MOD Single : A 68 HIS : no HD1:sc= -0.949 K(o=-0.95,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.222 -10.975 9.136 1.00 0.00 N ATOM 2 CA GLY A 1 -13.034 -9.796 9.553 1.00 0.00 C ATOM 3 C GLY A 1 -12.431 -8.527 8.951 1.00 0.00 C ATOM 4 O GLY A 1 -11.958 -7.658 9.656 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.630 -11.840 9.544 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.223 -11.048 8.099 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.245 -10.861 9.474 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.065 -9.915 9.221 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.056 -9.721 10.640 1.00 0.00 H new ATOM 10 N LYS A 2 -12.440 -8.414 7.651 1.00 0.00 N ATOM 11 CA LYS A 2 -11.863 -7.202 7.007 1.00 0.00 C ATOM 12 C LYS A 2 -12.841 -6.663 5.961 1.00 0.00 C ATOM 13 O LYS A 2 -12.532 -6.586 4.789 1.00 0.00 O ATOM 14 CB LYS A 2 -10.541 -7.568 6.331 1.00 0.00 C ATOM 15 CG LYS A 2 -9.432 -7.629 7.381 1.00 0.00 C ATOM 16 CD LYS A 2 -8.371 -6.576 7.065 1.00 0.00 C ATOM 17 CE LYS A 2 -7.125 -7.261 6.500 1.00 0.00 C ATOM 18 NZ LYS A 2 -6.164 -7.534 7.606 1.00 0.00 N ATOM 0 H LYS A 2 -12.822 -9.108 7.008 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.686 -6.437 7.763 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.632 -8.530 5.827 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.294 -6.830 5.568 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.847 -7.456 8.374 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.982 -8.622 7.393 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.761 -5.856 6.346 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.116 -6.019 7.967 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.401 -8.192 6.006 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.658 -6.627 5.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.317 -8.000 7.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.892 -6.638 8.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.612 -8.155 8.310 1.00 0.00 H new ATOM 32 N GLU A 3 -14.019 -6.288 6.378 1.00 0.00 N ATOM 33 CA GLU A 3 -15.018 -5.753 5.411 1.00 0.00 C ATOM 34 C GLU A 3 -14.823 -4.242 5.259 1.00 0.00 C ATOM 35 O GLU A 3 -15.547 -3.584 4.539 1.00 0.00 O ATOM 36 CB GLU A 3 -16.429 -6.034 5.930 1.00 0.00 C ATOM 37 CG GLU A 3 -16.531 -5.594 7.391 1.00 0.00 C ATOM 38 CD GLU A 3 -17.994 -5.319 7.742 1.00 0.00 C ATOM 39 OE1 GLU A 3 -18.808 -6.207 7.540 1.00 0.00 O ATOM 40 OE2 GLU A 3 -18.276 -4.227 8.208 1.00 0.00 O ATOM 0 H GLU A 3 -14.333 -6.329 7.348 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.882 -6.236 4.443 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -17.163 -5.501 5.326 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.656 -7.097 5.842 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.129 -6.369 8.044 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.932 -4.698 7.554 1.00 0.00 H new ATOM 47 N CYS A 4 -13.850 -3.687 5.930 1.00 0.00 N ATOM 48 CA CYS A 4 -13.614 -2.220 5.823 1.00 0.00 C ATOM 49 C CYS A 4 -12.574 -1.945 4.733 1.00 0.00 C ATOM 50 O CYS A 4 -11.469 -2.449 4.774 1.00 0.00 O ATOM 51 CB CYS A 4 -13.084 -1.684 7.157 1.00 0.00 C ATOM 52 SG CYS A 4 -14.399 -1.565 8.385 1.00 0.00 S ATOM 0 H CYS A 4 -13.209 -4.186 6.547 1.00 0.00 H new ATOM 0 HA CYS A 4 -14.553 -1.726 5.573 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.296 -2.340 7.527 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -12.636 -0.702 7.005 1.00 0.00 H new ATOM 57 N ASP A 5 -12.914 -1.133 3.773 1.00 0.00 N ATOM 58 CA ASP A 5 -11.944 -0.801 2.691 1.00 0.00 C ATOM 59 C ASP A 5 -11.424 0.619 2.922 1.00 0.00 C ATOM 60 O ASP A 5 -10.457 1.046 2.323 1.00 0.00 O ATOM 61 CB ASP A 5 -12.635 -0.884 1.327 1.00 0.00 C ATOM 62 CG ASP A 5 -11.769 -1.700 0.365 1.00 0.00 C ATOM 63 OD1 ASP A 5 -11.942 -2.907 0.323 1.00 0.00 O ATOM 64 OD2 ASP A 5 -10.948 -1.105 -0.312 1.00 0.00 O ATOM 0 H ASP A 5 -13.825 -0.682 3.690 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.115 -1.509 2.706 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.616 -1.347 1.432 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.796 0.117 0.928 1.00 0.00 H new ATOM 69 N CYS A 6 -12.064 1.351 3.795 1.00 0.00 N ATOM 70 CA CYS A 6 -11.619 2.743 4.081 1.00 0.00 C ATOM 71 C CYS A 6 -11.009 2.797 5.486 1.00 0.00 C ATOM 72 O CYS A 6 -11.044 1.832 6.223 1.00 0.00 O ATOM 73 CB CYS A 6 -12.828 3.676 4.010 1.00 0.00 C ATOM 74 SG CYS A 6 -14.012 3.234 5.303 1.00 0.00 S ATOM 0 H CYS A 6 -12.879 1.042 4.324 1.00 0.00 H new ATOM 0 HA CYS A 6 -10.873 3.055 3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.509 4.711 4.133 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.300 3.602 3.030 1.00 0.00 H new ATOM 79 N SER A 7 -10.445 3.913 5.862 1.00 0.00 N ATOM 80 CA SER A 7 -9.832 4.015 7.216 1.00 0.00 C ATOM 81 C SER A 7 -10.672 4.941 8.098 1.00 0.00 C ATOM 82 O SER A 7 -10.789 4.736 9.291 1.00 0.00 O ATOM 83 CB SER A 7 -8.417 4.577 7.092 1.00 0.00 C ATOM 84 OG SER A 7 -7.673 4.240 8.255 1.00 0.00 O ATOM 0 H SER A 7 -10.383 4.756 5.291 1.00 0.00 H new ATOM 0 HA SER A 7 -9.795 3.024 7.669 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.929 4.173 6.205 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.453 5.660 6.971 1.00 0.00 H new ATOM 0 HG SER A 7 -6.764 4.598 8.177 1.00 0.00 H new ATOM 90 N SER A 8 -11.254 5.963 7.529 1.00 0.00 N ATOM 91 CA SER A 8 -12.077 6.898 8.348 1.00 0.00 C ATOM 92 C SER A 8 -13.530 6.882 7.855 1.00 0.00 C ATOM 93 O SER A 8 -13.779 7.045 6.678 1.00 0.00 O ATOM 94 CB SER A 8 -11.518 8.314 8.214 1.00 0.00 C ATOM 95 OG SER A 8 -10.154 8.245 7.822 1.00 0.00 O ATOM 0 H SER A 8 -11.195 6.190 6.536 1.00 0.00 H new ATOM 0 HA SER A 8 -12.045 6.584 9.391 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.092 8.876 7.477 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.610 8.845 9.162 1.00 0.00 H new ATOM 0 HG SER A 8 -10.099 8.080 6.858 1.00 0.00 H new ATOM 101 N PRO A 9 -14.449 6.691 8.772 1.00 0.00 N ATOM 102 CA PRO A 9 -15.888 6.656 8.457 1.00 0.00 C ATOM 103 C PRO A 9 -16.445 8.079 8.327 1.00 0.00 C ATOM 104 O PRO A 9 -17.517 8.379 8.816 1.00 0.00 O ATOM 105 CB PRO A 9 -16.503 5.951 9.667 1.00 0.00 C ATOM 106 CG PRO A 9 -15.505 6.138 10.834 1.00 0.00 C ATOM 107 CD PRO A 9 -14.143 6.485 10.202 1.00 0.00 C ATOM 0 HA PRO A 9 -16.104 6.153 7.514 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -17.474 6.379 9.914 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.665 4.893 9.460 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.835 6.934 11.502 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -15.434 5.229 11.432 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.713 7.381 10.650 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.422 5.680 10.343 1.00 0.00 H new ATOM 115 N GLU A 10 -15.732 8.960 7.677 1.00 0.00 N ATOM 116 CA GLU A 10 -16.235 10.354 7.529 1.00 0.00 C ATOM 117 C GLU A 10 -15.776 10.915 6.182 1.00 0.00 C ATOM 118 O GLU A 10 -15.875 12.097 5.923 1.00 0.00 O ATOM 119 CB GLU A 10 -15.677 11.220 8.660 1.00 0.00 C ATOM 120 CG GLU A 10 -16.799 12.077 9.251 1.00 0.00 C ATOM 121 CD GLU A 10 -16.595 12.218 10.761 1.00 0.00 C ATOM 122 OE1 GLU A 10 -16.131 11.265 11.368 1.00 0.00 O ATOM 123 OE2 GLU A 10 -16.905 13.274 11.285 1.00 0.00 O ATOM 0 H GLU A 10 -14.827 8.775 7.244 1.00 0.00 H new ATOM 0 HA GLU A 10 -17.324 10.357 7.575 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.242 10.588 9.434 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.878 11.858 8.283 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.805 13.061 8.781 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.767 11.619 9.046 1.00 0.00 H new ATOM 130 N ASN A 11 -15.272 10.072 5.326 1.00 0.00 N ATOM 131 CA ASN A 11 -14.802 10.546 4.000 1.00 0.00 C ATOM 132 C ASN A 11 -15.726 9.991 2.910 1.00 0.00 C ATOM 133 O ASN A 11 -16.450 9.044 3.141 1.00 0.00 O ATOM 134 CB ASN A 11 -13.369 10.056 3.783 1.00 0.00 C ATOM 135 CG ASN A 11 -13.335 8.531 3.788 1.00 0.00 C ATOM 136 OD1 ASN A 11 -14.348 7.887 3.973 1.00 0.00 O ATOM 137 ND2 ASN A 11 -12.199 7.921 3.593 1.00 0.00 N ATOM 0 H ASN A 11 -15.166 9.071 5.490 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.821 11.635 3.956 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -12.986 10.434 2.835 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.720 10.445 4.567 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.160 6.902 3.596 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.349 8.463 3.438 1.00 0.00 H new ATOM 144 N PRO A 12 -15.681 10.606 1.754 1.00 0.00 N ATOM 145 CA PRO A 12 -16.517 10.199 0.609 1.00 0.00 C ATOM 146 C PRO A 12 -15.960 8.938 -0.058 1.00 0.00 C ATOM 147 O PRO A 12 -16.656 8.249 -0.777 1.00 0.00 O ATOM 148 CB PRO A 12 -16.439 11.400 -0.336 1.00 0.00 C ATOM 149 CG PRO A 12 -15.148 12.168 0.038 1.00 0.00 C ATOM 150 CD PRO A 12 -14.796 11.756 1.479 1.00 0.00 C ATOM 0 HA PRO A 12 -17.539 9.952 0.897 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.410 11.075 -1.376 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.316 12.038 -0.226 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -14.337 11.919 -0.646 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -15.303 13.245 -0.031 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.745 11.480 1.569 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -14.973 12.571 2.181 1.00 0.00 H new ATOM 158 N CYS A 13 -14.714 8.628 0.171 1.00 0.00 N ATOM 159 CA CYS A 13 -14.126 7.414 -0.452 1.00 0.00 C ATOM 160 C CYS A 13 -14.452 6.183 0.401 1.00 0.00 C ATOM 161 O CYS A 13 -13.867 5.132 0.236 1.00 0.00 O ATOM 162 CB CYS A 13 -12.608 7.585 -0.554 1.00 0.00 C ATOM 163 SG CYS A 13 -12.084 7.157 -2.231 1.00 0.00 S ATOM 0 H CYS A 13 -14.079 9.164 0.763 1.00 0.00 H new ATOM 0 HA CYS A 13 -14.546 7.276 -1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.328 8.612 -0.322 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.107 6.946 0.173 1.00 0.00 H new ATOM 168 N CYS A 14 -15.383 6.301 1.312 1.00 0.00 N ATOM 169 CA CYS A 14 -15.738 5.134 2.168 1.00 0.00 C ATOM 170 C CYS A 14 -17.254 4.922 2.156 1.00 0.00 C ATOM 171 O CYS A 14 -18.022 5.847 1.979 1.00 0.00 O ATOM 172 CB CYS A 14 -15.279 5.397 3.604 1.00 0.00 C ATOM 173 SG CYS A 14 -15.763 4.005 4.656 1.00 0.00 S ATOM 0 H CYS A 14 -15.911 7.154 1.499 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.245 4.243 1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.198 5.530 3.633 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -15.724 6.320 3.976 1.00 0.00 H new ATOM 178 N ASP A 15 -17.687 3.706 2.355 1.00 0.00 N ATOM 179 CA ASP A 15 -19.151 3.422 2.368 1.00 0.00 C ATOM 180 C ASP A 15 -19.531 2.831 3.729 1.00 0.00 C ATOM 181 O ASP A 15 -19.219 1.695 4.034 1.00 0.00 O ATOM 182 CB ASP A 15 -19.492 2.419 1.264 1.00 0.00 C ATOM 183 CG ASP A 15 -20.990 2.486 0.961 1.00 0.00 C ATOM 184 OD1 ASP A 15 -21.659 3.311 1.562 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.444 1.710 0.136 1.00 0.00 O ATOM 0 H ASP A 15 -17.088 2.895 2.510 1.00 0.00 H new ATOM 0 HA ASP A 15 -19.705 4.345 2.196 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.918 2.642 0.365 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -19.218 1.411 1.576 1.00 0.00 H new ATOM 190 N ALA A 16 -20.198 3.600 4.548 1.00 0.00 N ATOM 191 CA ALA A 16 -20.597 3.097 5.893 1.00 0.00 C ATOM 192 C ALA A 16 -21.493 1.868 5.742 1.00 0.00 C ATOM 193 O ALA A 16 -21.586 1.045 6.632 1.00 0.00 O ATOM 194 CB ALA A 16 -21.361 4.194 6.637 1.00 0.00 C ATOM 0 H ALA A 16 -20.484 4.557 4.342 1.00 0.00 H new ATOM 0 HA ALA A 16 -19.704 2.824 6.455 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -21.654 3.829 7.621 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -20.722 5.070 6.750 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -22.252 4.465 6.070 1.00 0.00 H new ATOM 200 N ALA A 17 -22.157 1.734 4.628 1.00 0.00 N ATOM 201 CA ALA A 17 -23.048 0.556 4.432 1.00 0.00 C ATOM 202 C ALA A 17 -22.280 -0.720 4.779 1.00 0.00 C ATOM 203 O ALA A 17 -22.754 -1.557 5.523 1.00 0.00 O ATOM 204 CB ALA A 17 -23.504 0.498 2.973 1.00 0.00 C ATOM 0 H ALA A 17 -22.122 2.388 3.846 1.00 0.00 H new ATOM 0 HA ALA A 17 -23.920 0.645 5.079 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -24.156 -0.364 2.830 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -24.048 1.410 2.725 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -22.634 0.407 2.323 1.00 0.00 H new ATOM 210 N THR A 18 -21.099 -0.875 4.248 1.00 0.00 N ATOM 211 CA THR A 18 -20.303 -2.099 4.551 1.00 0.00 C ATOM 212 C THR A 18 -18.882 -1.697 4.956 1.00 0.00 C ATOM 213 O THR A 18 -17.990 -2.520 5.023 1.00 0.00 O ATOM 214 CB THR A 18 -20.249 -3.012 3.315 1.00 0.00 C ATOM 215 OG1 THR A 18 -18.953 -3.583 3.203 1.00 0.00 O ATOM 216 CG2 THR A 18 -20.562 -2.207 2.051 1.00 0.00 C ATOM 0 H THR A 18 -20.651 -0.209 3.619 1.00 0.00 H new ATOM 0 HA THR A 18 -20.777 -2.639 5.371 1.00 0.00 H new ATOM 0 HB THR A 18 -20.991 -3.803 3.426 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.611 -3.797 4.096 1.00 0.00 H new ATOM 0 HG21 THR A 18 -20.521 -2.864 1.182 1.00 0.00 H new ATOM 0 HG22 THR A 18 -21.559 -1.775 2.132 1.00 0.00 H new ATOM 0 HG23 THR A 18 -19.829 -1.408 1.937 1.00 0.00 H new ATOM 224 N CYS A 19 -18.657 -0.438 5.227 1.00 0.00 N ATOM 225 CA CYS A 19 -17.286 -0.004 5.624 1.00 0.00 C ATOM 226 C CYS A 19 -16.355 -0.115 4.420 1.00 0.00 C ATOM 227 O CYS A 19 -15.152 -0.017 4.546 1.00 0.00 O ATOM 228 CB CYS A 19 -16.759 -0.925 6.719 1.00 0.00 C ATOM 229 SG CYS A 19 -15.534 -0.055 7.705 1.00 0.00 S ATOM 0 H CYS A 19 -19.357 0.303 5.191 1.00 0.00 H new ATOM 0 HA CYS A 19 -17.325 1.025 5.982 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -17.580 -1.259 7.353 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -16.316 -1.817 6.276 1.00 0.00 H new ATOM 234 N LYS A 20 -16.894 -0.340 3.259 1.00 0.00 N ATOM 235 CA LYS A 20 -16.019 -0.484 2.067 1.00 0.00 C ATOM 236 C LYS A 20 -16.057 0.786 1.218 1.00 0.00 C ATOM 237 O LYS A 20 -16.896 1.643 1.394 1.00 0.00 O ATOM 238 CB LYS A 20 -16.485 -1.682 1.244 1.00 0.00 C ATOM 239 CG LYS A 20 -15.655 -2.909 1.626 1.00 0.00 C ATOM 240 CD LYS A 20 -15.095 -3.566 0.363 1.00 0.00 C ATOM 241 CE LYS A 20 -14.817 -5.043 0.639 1.00 0.00 C ATOM 242 NZ LYS A 20 -15.893 -5.874 0.030 1.00 0.00 N ATOM 0 H LYS A 20 -17.895 -0.430 3.083 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.992 -0.644 2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -17.543 -1.873 1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -16.376 -1.472 0.180 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.840 -2.617 2.288 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.272 -3.621 2.175 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -15.805 -3.466 -0.458 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.178 -3.064 0.054 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.848 -5.325 0.227 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.770 -5.220 1.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.704 -6.879 0.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -16.810 -5.611 0.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.917 -5.712 -0.997 1.00 0.00 H new ATOM 256 N LEU A 21 -15.135 0.909 0.306 1.00 0.00 N ATOM 257 CA LEU A 21 -15.080 2.121 -0.558 1.00 0.00 C ATOM 258 C LEU A 21 -16.481 2.526 -1.003 1.00 0.00 C ATOM 259 O LEU A 21 -17.339 1.699 -1.243 1.00 0.00 O ATOM 260 CB LEU A 21 -14.239 1.823 -1.795 1.00 0.00 C ATOM 261 CG LEU A 21 -12.757 1.894 -1.438 1.00 0.00 C ATOM 262 CD1 LEU A 21 -12.056 0.613 -1.894 1.00 0.00 C ATOM 263 CD2 LEU A 21 -12.134 3.099 -2.139 1.00 0.00 C ATOM 0 H LEU A 21 -14.410 0.216 0.120 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.637 2.936 0.015 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.483 0.834 -2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.468 2.540 -2.584 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.643 1.997 -0.359 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.998 0.666 -1.638 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.507 -0.245 -1.396 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.163 0.504 -2.973 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.075 3.158 -1.889 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.247 2.991 -3.218 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.635 4.010 -1.811 1.00 0.00 H new ATOM 275 N ARG A 22 -16.708 3.803 -1.131 1.00 0.00 N ATOM 276 CA ARG A 22 -18.043 4.283 -1.580 1.00 0.00 C ATOM 277 C ARG A 22 -18.065 4.330 -3.119 1.00 0.00 C ATOM 278 O ARG A 22 -18.932 3.744 -3.735 1.00 0.00 O ATOM 279 CB ARG A 22 -18.319 5.671 -0.966 1.00 0.00 C ATOM 280 CG ARG A 22 -19.048 6.582 -1.965 1.00 0.00 C ATOM 281 CD ARG A 22 -19.611 7.798 -1.227 1.00 0.00 C ATOM 282 NE ARG A 22 -19.876 8.895 -2.202 1.00 0.00 N ATOM 283 CZ ARG A 22 -20.949 9.629 -2.082 1.00 0.00 C ATOM 284 NH1 ARG A 22 -22.057 9.266 -2.667 1.00 0.00 N ATOM 285 NH2 ARG A 22 -20.913 10.725 -1.376 1.00 0.00 N ATOM 0 H ARG A 22 -16.024 4.536 -0.943 1.00 0.00 H new ATOM 0 HA ARG A 22 -18.828 3.605 -1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.921 5.560 -0.064 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.378 6.133 -0.667 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -18.362 6.904 -2.748 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -19.854 6.034 -2.453 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -20.531 7.528 -0.709 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -18.905 8.135 -0.468 1.00 0.00 H new ATOM 0 HE ARG A 22 -19.219 9.072 -2.962 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -22.085 8.408 -3.218 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -22.895 9.840 -2.573 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -20.047 11.008 -0.918 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -21.751 11.299 -1.282 1.00 0.00 H new ATOM 299 N PRO A 23 -17.110 5.022 -3.697 1.00 0.00 N ATOM 300 CA PRO A 23 -17.005 5.147 -5.159 1.00 0.00 C ATOM 301 C PRO A 23 -16.322 3.911 -5.750 1.00 0.00 C ATOM 302 O PRO A 23 -16.224 2.881 -5.115 1.00 0.00 O ATOM 303 CB PRO A 23 -16.132 6.389 -5.351 1.00 0.00 C ATOM 304 CG PRO A 23 -15.324 6.559 -4.043 1.00 0.00 C ATOM 305 CD PRO A 23 -16.055 5.744 -2.959 1.00 0.00 C ATOM 0 HA PRO A 23 -17.973 5.230 -5.653 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -15.467 6.268 -6.206 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -16.745 7.269 -5.546 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -14.302 6.203 -4.171 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -15.262 7.610 -3.761 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -15.378 5.054 -2.456 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -16.478 6.392 -2.192 1.00 0.00 H new ATOM 313 N GLY A 24 -15.842 4.010 -6.959 1.00 0.00 N ATOM 314 CA GLY A 24 -15.156 2.845 -7.586 1.00 0.00 C ATOM 315 C GLY A 24 -13.663 2.915 -7.262 1.00 0.00 C ATOM 316 O GLY A 24 -12.842 2.309 -7.921 1.00 0.00 O ATOM 0 H GLY A 24 -15.895 4.847 -7.540 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.579 1.913 -7.212 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.308 2.854 -8.665 1.00 0.00 H new ATOM 320 N ALA A 25 -13.312 3.658 -6.250 1.00 0.00 N ATOM 321 CA ALA A 25 -11.877 3.785 -5.869 1.00 0.00 C ATOM 322 C ALA A 25 -11.365 2.440 -5.345 1.00 0.00 C ATOM 323 O ALA A 25 -12.100 1.674 -4.753 1.00 0.00 O ATOM 324 CB ALA A 25 -11.749 4.849 -4.774 1.00 0.00 C ATOM 0 H ALA A 25 -13.961 4.186 -5.667 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.286 4.077 -6.737 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.703 4.951 -4.486 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.117 5.804 -5.150 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.336 4.550 -3.906 1.00 0.00 H new ATOM 330 N GLN A 26 -10.108 2.141 -5.556 1.00 0.00 N ATOM 331 CA GLN A 26 -9.563 0.845 -5.063 1.00 0.00 C ATOM 332 C GLN A 26 -9.360 0.930 -3.551 1.00 0.00 C ATOM 333 O GLN A 26 -9.502 -0.041 -2.835 1.00 0.00 O ATOM 334 CB GLN A 26 -8.222 0.562 -5.744 1.00 0.00 C ATOM 335 CG GLN A 26 -8.300 -0.778 -6.473 1.00 0.00 C ATOM 336 CD GLN A 26 -8.016 -0.569 -7.963 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.892 -0.318 -8.349 1.00 0.00 O ATOM 338 NE2 GLN A 26 -8.994 -0.661 -8.821 1.00 0.00 N ATOM 0 H GLN A 26 -9.440 2.737 -6.046 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.261 0.041 -5.295 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.983 1.359 -6.448 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.422 0.540 -5.004 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.578 -1.477 -6.049 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -9.288 -1.219 -6.339 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.938 -0.872 -8.498 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.815 -0.522 -9.815 1.00 0.00 H new ATOM 347 N CYS A 27 -9.039 2.094 -3.060 1.00 0.00 N ATOM 348 CA CYS A 27 -8.836 2.265 -1.597 1.00 0.00 C ATOM 349 C CYS A 27 -9.300 3.669 -1.210 1.00 0.00 C ATOM 350 O CYS A 27 -8.934 4.647 -1.831 1.00 0.00 O ATOM 351 CB CYS A 27 -7.345 2.058 -1.255 1.00 0.00 C ATOM 352 SG CYS A 27 -6.838 3.106 0.145 1.00 0.00 S ATOM 0 H CYS A 27 -8.908 2.940 -3.615 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.414 1.529 -1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.167 1.011 -1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.734 2.291 -2.127 1.00 0.00 H new ATOM 357 N GLY A 28 -10.106 3.777 -0.195 1.00 0.00 N ATOM 358 CA GLY A 28 -10.591 5.117 0.221 1.00 0.00 C ATOM 359 C GLY A 28 -9.487 5.846 0.985 1.00 0.00 C ATOM 360 O GLY A 28 -9.348 7.050 0.893 1.00 0.00 O ATOM 0 H GLY A 28 -10.449 2.996 0.364 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.885 5.696 -0.654 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.476 5.016 0.849 1.00 0.00 H new ATOM 364 N GLU A 29 -8.707 5.133 1.747 1.00 0.00 N ATOM 365 CA GLU A 29 -7.624 5.796 2.520 1.00 0.00 C ATOM 366 C GLU A 29 -6.420 4.854 2.652 1.00 0.00 C ATOM 367 O GLU A 29 -6.569 3.660 2.820 1.00 0.00 O ATOM 368 CB GLU A 29 -8.159 6.152 3.906 1.00 0.00 C ATOM 369 CG GLU A 29 -7.208 7.135 4.584 1.00 0.00 C ATOM 370 CD GLU A 29 -8.016 8.200 5.329 1.00 0.00 C ATOM 371 OE1 GLU A 29 -8.480 9.123 4.681 1.00 0.00 O ATOM 372 OE2 GLU A 29 -8.159 8.072 6.534 1.00 0.00 O ATOM 0 H GLU A 29 -8.773 4.122 1.867 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.303 6.700 2.003 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.153 6.591 3.822 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.259 5.251 4.511 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.557 6.606 5.279 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.565 7.606 3.841 1.00 0.00 H new ATOM 379 N GLY A 30 -5.226 5.384 2.579 1.00 0.00 N ATOM 380 CA GLY A 30 -4.011 4.524 2.700 1.00 0.00 C ATOM 381 C GLY A 30 -2.804 5.264 2.112 1.00 0.00 C ATOM 382 O GLY A 30 -2.949 6.139 1.281 1.00 0.00 O ATOM 0 H GLY A 30 -5.040 6.377 2.441 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.827 4.280 3.746 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.165 3.581 2.175 1.00 0.00 H new ATOM 386 N LEU A 31 -1.611 4.918 2.527 1.00 0.00 N ATOM 387 CA LEU A 31 -0.406 5.603 1.980 1.00 0.00 C ATOM 388 C LEU A 31 -0.234 5.197 0.519 1.00 0.00 C ATOM 389 O LEU A 31 0.215 5.965 -0.308 1.00 0.00 O ATOM 390 CB LEU A 31 0.832 5.174 2.772 1.00 0.00 C ATOM 391 CG LEU A 31 1.061 6.140 3.933 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.083 5.544 4.902 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.590 7.470 3.391 1.00 0.00 C ATOM 0 H LEU A 31 -1.422 4.193 3.219 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.527 6.683 2.058 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.700 4.160 3.150 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.706 5.160 2.120 1.00 0.00 H new ATOM 0 HG LEU A 31 0.120 6.307 4.457 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.245 6.234 5.730 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.708 4.596 5.288 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.025 5.376 4.380 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.754 8.161 4.218 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.531 7.301 2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.862 7.897 2.701 1.00 0.00 H new ATOM 405 N CYS A 32 -0.593 3.987 0.205 1.00 0.00 N ATOM 406 CA CYS A 32 -0.463 3.497 -1.191 1.00 0.00 C ATOM 407 C CYS A 32 -1.734 3.832 -1.969 1.00 0.00 C ATOM 408 O CYS A 32 -1.995 3.273 -3.014 1.00 0.00 O ATOM 409 CB CYS A 32 -0.275 1.982 -1.170 1.00 0.00 C ATOM 410 SG CYS A 32 0.988 1.519 -2.373 1.00 0.00 S ATOM 0 H CYS A 32 -0.975 3.309 0.864 1.00 0.00 H new ATOM 0 HA CYS A 32 0.393 3.973 -1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.019 1.655 -0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.216 1.484 -1.404 1.00 0.00 H new ATOM 415 N CYS A 33 -2.534 4.731 -1.468 1.00 0.00 N ATOM 416 CA CYS A 33 -3.788 5.079 -2.188 1.00 0.00 C ATOM 417 C CYS A 33 -3.655 6.458 -2.836 1.00 0.00 C ATOM 418 O CYS A 33 -3.946 7.471 -2.232 1.00 0.00 O ATOM 419 CB CYS A 33 -4.957 5.078 -1.204 1.00 0.00 C ATOM 420 SG CYS A 33 -4.903 3.555 -0.227 1.00 0.00 S ATOM 0 H CYS A 33 -2.375 5.237 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.971 4.340 -2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.899 5.948 -0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.902 5.147 -1.742 1.00 0.00 H new ATOM 425 N GLU A 34 -3.232 6.502 -4.071 1.00 0.00 N ATOM 426 CA GLU A 34 -3.097 7.806 -4.772 1.00 0.00 C ATOM 427 C GLU A 34 -4.399 8.077 -5.519 1.00 0.00 C ATOM 428 O GLU A 34 -4.806 7.309 -6.367 1.00 0.00 O ATOM 429 CB GLU A 34 -1.936 7.739 -5.765 1.00 0.00 C ATOM 430 CG GLU A 34 -1.622 9.145 -6.278 1.00 0.00 C ATOM 431 CD GLU A 34 -0.454 9.728 -5.480 1.00 0.00 C ATOM 432 OE1 GLU A 34 -0.245 9.286 -4.362 1.00 0.00 O ATOM 433 OE2 GLU A 34 0.212 10.609 -6.001 1.00 0.00 O ATOM 0 H GLU A 34 -2.974 5.685 -4.625 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.898 8.603 -4.056 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -1.056 7.311 -5.284 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.194 7.085 -6.598 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.371 9.110 -7.338 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -2.499 9.784 -6.179 1.00 0.00 H new ATOM 440 N GLN A 35 -5.072 9.143 -5.198 1.00 0.00 N ATOM 441 CA GLN A 35 -6.359 9.425 -5.880 1.00 0.00 C ATOM 442 C GLN A 35 -7.362 8.352 -5.458 1.00 0.00 C ATOM 443 O GLN A 35 -8.217 7.946 -6.220 1.00 0.00 O ATOM 444 CB GLN A 35 -6.162 9.378 -7.397 1.00 0.00 C ATOM 445 CG GLN A 35 -7.380 9.992 -8.092 1.00 0.00 C ATOM 446 CD GLN A 35 -7.358 11.512 -7.916 1.00 0.00 C ATOM 447 OE1 GLN A 35 -6.312 12.097 -7.720 1.00 0.00 O ATOM 448 NE2 GLN A 35 -8.478 12.179 -7.979 1.00 0.00 N ATOM 0 H GLN A 35 -4.788 9.827 -4.497 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.724 10.415 -5.606 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -5.260 9.923 -7.674 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.025 8.347 -7.724 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.373 9.738 -9.152 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.297 9.580 -7.672 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.356 11.687 -8.144 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.475 13.192 -7.864 1.00 0.00 H new ATOM 457 N CYS A 36 -7.242 7.884 -4.245 1.00 0.00 N ATOM 458 CA CYS A 36 -8.160 6.823 -3.743 1.00 0.00 C ATOM 459 C CYS A 36 -7.905 5.520 -4.505 1.00 0.00 C ATOM 460 O CYS A 36 -8.622 4.551 -4.352 1.00 0.00 O ATOM 461 CB CYS A 36 -9.614 7.246 -3.943 1.00 0.00 C ATOM 462 SG CYS A 36 -10.252 7.983 -2.419 1.00 0.00 S ATOM 0 H CYS A 36 -6.540 8.195 -3.574 1.00 0.00 H new ATOM 0 HA CYS A 36 -7.974 6.671 -2.680 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.685 7.962 -4.762 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.219 6.383 -4.221 1.00 0.00 H new ATOM 467 N LYS A 37 -6.887 5.483 -5.320 1.00 0.00 N ATOM 468 CA LYS A 37 -6.588 4.238 -6.082 1.00 0.00 C ATOM 469 C LYS A 37 -5.269 3.653 -5.581 1.00 0.00 C ATOM 470 O LYS A 37 -4.494 4.325 -4.936 1.00 0.00 O ATOM 471 CB LYS A 37 -6.473 4.562 -7.573 1.00 0.00 C ATOM 472 CG LYS A 37 -7.462 3.701 -8.361 1.00 0.00 C ATOM 473 CD LYS A 37 -6.819 3.260 -9.678 1.00 0.00 C ATOM 474 CE LYS A 37 -7.904 3.078 -10.742 1.00 0.00 C ATOM 475 NZ LYS A 37 -8.098 1.625 -11.013 1.00 0.00 N ATOM 0 H LYS A 37 -6.250 6.261 -5.491 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.391 3.515 -5.935 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.679 5.619 -7.743 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.456 4.376 -7.919 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.749 2.828 -7.774 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.373 4.265 -8.560 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.093 4.004 -10.007 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.276 2.326 -9.535 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.839 3.523 -10.402 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.619 3.595 -11.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.620 1.370 -11.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.696 1.069 -10.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.114 1.420 -11.096 1.00 0.00 H new ATOM 489 N PHE A 38 -5.005 2.408 -5.866 1.00 0.00 N ATOM 490 CA PHE A 38 -3.732 1.798 -5.389 1.00 0.00 C ATOM 491 C PHE A 38 -2.551 2.451 -6.103 1.00 0.00 C ATOM 492 O PHE A 38 -2.518 2.545 -7.314 1.00 0.00 O ATOM 493 CB PHE A 38 -3.717 0.300 -5.706 1.00 0.00 C ATOM 494 CG PHE A 38 -4.574 -0.457 -4.719 1.00 0.00 C ATOM 495 CD1 PHE A 38 -4.517 -0.151 -3.354 1.00 0.00 C ATOM 496 CD2 PHE A 38 -5.418 -1.475 -5.172 1.00 0.00 C ATOM 497 CE1 PHE A 38 -5.307 -0.866 -2.445 1.00 0.00 C ATOM 498 CE2 PHE A 38 -6.208 -2.188 -4.265 1.00 0.00 C ATOM 499 CZ PHE A 38 -6.152 -1.884 -2.900 1.00 0.00 C ATOM 0 H PHE A 38 -5.611 1.790 -6.405 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.655 1.951 -4.313 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -4.084 0.133 -6.719 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.694 -0.075 -5.671 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.865 0.635 -3.003 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.460 -1.711 -6.225 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.264 -0.631 -1.392 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.861 -2.973 -4.618 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.761 -2.435 -2.198 1.00 0.00 H new ATOM 509 N SER A 39 -1.570 2.888 -5.364 1.00 0.00 N ATOM 510 CA SER A 39 -0.385 3.514 -6.006 1.00 0.00 C ATOM 511 C SER A 39 0.396 2.423 -6.735 1.00 0.00 C ATOM 512 O SER A 39 -0.035 1.288 -6.809 1.00 0.00 O ATOM 513 CB SER A 39 0.503 4.150 -4.937 1.00 0.00 C ATOM 514 OG SER A 39 0.068 5.481 -4.695 1.00 0.00 O ATOM 0 H SER A 39 -1.539 2.838 -4.346 1.00 0.00 H new ATOM 0 HA SER A 39 -0.701 4.286 -6.708 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.458 3.568 -4.017 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.543 4.149 -5.264 1.00 0.00 H new ATOM 0 HG SER A 39 0.635 5.891 -4.008 1.00 0.00 H new ATOM 520 N ARG A 40 1.536 2.743 -7.273 1.00 0.00 N ATOM 521 CA ARG A 40 2.326 1.706 -7.989 1.00 0.00 C ATOM 522 C ARG A 40 3.230 0.978 -6.991 1.00 0.00 C ATOM 523 O ARG A 40 3.452 1.439 -5.889 1.00 0.00 O ATOM 524 CB ARG A 40 3.184 2.368 -9.070 1.00 0.00 C ATOM 525 CG ARG A 40 2.305 2.763 -10.258 1.00 0.00 C ATOM 526 CD ARG A 40 3.192 3.170 -11.438 1.00 0.00 C ATOM 527 NE ARG A 40 2.720 2.488 -12.675 1.00 0.00 N ATOM 528 CZ ARG A 40 3.269 1.363 -13.051 1.00 0.00 C ATOM 529 NH1 ARG A 40 4.489 1.355 -13.514 1.00 0.00 N ATOM 530 NH2 ARG A 40 2.595 0.248 -12.965 1.00 0.00 N ATOM 0 H ARG A 40 1.954 3.673 -7.249 1.00 0.00 H new ATOM 0 HA ARG A 40 1.648 0.991 -8.456 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.681 3.249 -8.664 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.967 1.683 -9.396 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.664 1.929 -10.542 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.650 3.589 -9.980 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.162 4.251 -11.573 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.229 2.902 -11.236 1.00 0.00 H new ATOM 0 HE ARG A 40 1.968 2.899 -13.229 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.014 2.227 -13.582 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.917 0.477 -13.807 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.641 0.255 -12.605 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.023 -0.630 -13.258 1.00 0.00 H new ATOM 544 N ALA A 41 3.757 -0.154 -7.370 1.00 0.00 N ATOM 545 CA ALA A 41 4.648 -0.914 -6.449 1.00 0.00 C ATOM 546 C ALA A 41 6.027 -0.255 -6.424 1.00 0.00 C ATOM 547 O ALA A 41 6.440 0.378 -7.377 1.00 0.00 O ATOM 548 CB ALA A 41 4.779 -2.358 -6.935 1.00 0.00 C ATOM 0 H ALA A 41 3.608 -0.587 -8.282 1.00 0.00 H new ATOM 0 HA ALA A 41 4.223 -0.911 -5.445 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.431 -2.911 -6.259 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.795 -2.826 -6.954 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.204 -2.367 -7.939 1.00 0.00 H new ATOM 554 N GLY A 42 6.741 -0.388 -5.343 1.00 0.00 N ATOM 555 CA GLY A 42 8.085 0.243 -5.260 1.00 0.00 C ATOM 556 C GLY A 42 7.904 1.756 -5.179 1.00 0.00 C ATOM 557 O GLY A 42 8.697 2.517 -5.698 1.00 0.00 O ATOM 0 H GLY A 42 6.452 -0.906 -4.514 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.622 -0.122 -4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.682 -0.021 -6.133 1.00 0.00 H new ATOM 561 N LYS A 43 6.861 2.199 -4.533 1.00 0.00 N ATOM 562 CA LYS A 43 6.625 3.671 -4.424 1.00 0.00 C ATOM 563 C LYS A 43 7.017 4.134 -3.018 1.00 0.00 C ATOM 564 O LYS A 43 6.712 3.495 -2.037 1.00 0.00 O ATOM 565 CB LYS A 43 5.138 3.970 -4.735 1.00 0.00 C ATOM 566 CG LYS A 43 4.471 4.793 -3.619 1.00 0.00 C ATOM 567 CD LYS A 43 4.880 6.260 -3.745 1.00 0.00 C ATOM 568 CE LYS A 43 3.955 7.122 -2.887 1.00 0.00 C ATOM 569 NZ LYS A 43 3.656 8.394 -3.601 1.00 0.00 N ATOM 0 H LYS A 43 6.164 1.611 -4.077 1.00 0.00 H new ATOM 0 HA LYS A 43 7.235 4.217 -5.143 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.067 4.512 -5.678 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.599 3.032 -4.865 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.387 4.701 -3.685 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.765 4.406 -2.643 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.914 6.389 -3.426 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.826 6.576 -4.787 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.030 6.584 -2.678 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.425 7.334 -1.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.026 8.980 -3.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.542 8.909 -3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.190 8.183 -4.507 1.00 0.00 H new ATOM 583 N ILE A 44 7.690 5.236 -2.902 1.00 0.00 N ATOM 584 CA ILE A 44 8.086 5.697 -1.549 1.00 0.00 C ATOM 585 C ILE A 44 6.829 6.003 -0.723 1.00 0.00 C ATOM 586 O ILE A 44 6.271 7.081 -0.787 1.00 0.00 O ATOM 587 CB ILE A 44 8.997 6.936 -1.673 1.00 0.00 C ATOM 588 CG1 ILE A 44 10.444 6.495 -1.466 1.00 0.00 C ATOM 589 CG2 ILE A 44 8.647 7.990 -0.615 1.00 0.00 C ATOM 590 CD1 ILE A 44 10.561 5.796 -0.110 1.00 0.00 C ATOM 0 H ILE A 44 7.981 5.833 -3.676 1.00 0.00 H new ATOM 0 HA ILE A 44 8.646 4.915 -1.035 1.00 0.00 H new ATOM 0 HB ILE A 44 8.856 7.377 -2.660 1.00 0.00 H new ATOM 0 HG12 ILE A 44 10.750 5.820 -2.265 1.00 0.00 H new ATOM 0 HG13 ILE A 44 11.110 7.357 -1.504 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.306 8.851 -0.728 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.612 8.306 -0.744 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.775 7.563 0.380 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.591 5.477 0.047 1.00 0.00 H new ATOM 0 HD12 ILE A 44 10.270 6.487 0.682 1.00 0.00 H new ATOM 0 HD13 ILE A 44 9.905 4.926 -0.091 1.00 0.00 H new ATOM 602 N CYS A 45 6.402 5.064 0.073 1.00 0.00 N ATOM 603 CA CYS A 45 5.207 5.303 0.931 1.00 0.00 C ATOM 604 C CYS A 45 5.687 5.942 2.225 1.00 0.00 C ATOM 605 O CYS A 45 4.968 6.662 2.891 1.00 0.00 O ATOM 606 CB CYS A 45 4.488 3.992 1.256 1.00 0.00 C ATOM 607 SG CYS A 45 5.689 2.688 1.620 1.00 0.00 S ATOM 0 H CYS A 45 6.828 4.142 0.167 1.00 0.00 H new ATOM 0 HA CYS A 45 4.506 5.949 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.826 4.135 2.110 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.862 3.695 0.414 1.00 0.00 H new ATOM 612 N ARG A 46 6.914 5.685 2.577 1.00 0.00 N ATOM 613 CA ARG A 46 7.477 6.273 3.824 1.00 0.00 C ATOM 614 C ARG A 46 8.974 6.530 3.633 1.00 0.00 C ATOM 615 O ARG A 46 9.749 5.617 3.437 1.00 0.00 O ATOM 616 CB ARG A 46 7.270 5.305 4.989 1.00 0.00 C ATOM 617 CG ARG A 46 8.020 5.820 6.218 1.00 0.00 C ATOM 618 CD ARG A 46 7.319 5.335 7.488 1.00 0.00 C ATOM 619 NE ARG A 46 6.917 6.508 8.314 1.00 0.00 N ATOM 620 CZ ARG A 46 5.725 6.556 8.842 1.00 0.00 C ATOM 621 NH1 ARG A 46 5.431 5.793 9.860 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.826 7.365 8.353 1.00 0.00 N ATOM 0 H ARG A 46 7.555 5.090 2.052 1.00 0.00 H new ATOM 0 HA ARG A 46 6.970 7.213 4.043 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.207 5.209 5.212 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.630 4.312 4.719 1.00 0.00 H new ATOM 0 HG2 ARG A 46 9.051 5.466 6.202 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.057 6.909 6.204 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.442 4.742 7.228 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.984 4.686 8.058 1.00 0.00 H new ATOM 0 HE ARG A 46 7.574 7.273 8.467 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.133 5.160 10.242 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.499 5.830 10.273 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.055 7.961 7.557 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.894 7.402 8.766 1.00 0.00 H new ATOM 636 N ILE A 47 9.385 7.767 3.691 1.00 0.00 N ATOM 637 CA ILE A 47 10.831 8.079 3.513 1.00 0.00 C ATOM 638 C ILE A 47 11.492 8.223 4.886 1.00 0.00 C ATOM 639 O ILE A 47 10.970 8.869 5.772 1.00 0.00 O ATOM 640 CB ILE A 47 10.980 9.386 2.732 1.00 0.00 C ATOM 641 CG1 ILE A 47 12.437 9.556 2.294 1.00 0.00 C ATOM 642 CG2 ILE A 47 10.580 10.563 3.624 1.00 0.00 C ATOM 643 CD1 ILE A 47 12.538 9.389 0.776 1.00 0.00 C ATOM 0 H ILE A 47 8.783 8.574 3.854 1.00 0.00 H new ATOM 0 HA ILE A 47 11.313 7.272 2.961 1.00 0.00 H new ATOM 0 HB ILE A 47 10.335 9.358 1.854 1.00 0.00 H new ATOM 0 HG12 ILE A 47 12.803 10.540 2.587 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.066 8.820 2.794 1.00 0.00 H new ATOM 0 HG21 ILE A 47 10.686 11.494 3.067 1.00 0.00 H new ATOM 0 HG22 ILE A 47 9.543 10.445 3.939 1.00 0.00 H new ATOM 0 HG23 ILE A 47 11.225 10.590 4.502 1.00 0.00 H new ATOM 0 HD11 ILE A 47 13.576 9.510 0.465 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.189 8.395 0.495 1.00 0.00 H new ATOM 0 HD13 ILE A 47 11.922 10.142 0.285 1.00 0.00 H new ATOM 655 N ALA A 48 12.635 7.624 5.068 1.00 0.00 N ATOM 656 CA ALA A 48 13.329 7.726 6.382 1.00 0.00 C ATOM 657 C ALA A 48 14.686 8.403 6.190 1.00 0.00 C ATOM 658 O ALA A 48 15.688 7.755 5.963 1.00 0.00 O ATOM 659 CB ALA A 48 13.535 6.324 6.961 1.00 0.00 C ATOM 0 H ALA A 48 13.119 7.068 4.363 1.00 0.00 H new ATOM 0 HA ALA A 48 12.722 8.316 7.069 1.00 0.00 H new ATOM 0 HB1 ALA A 48 14.043 6.398 7.923 1.00 0.00 H new ATOM 0 HB2 ALA A 48 12.567 5.841 7.098 1.00 0.00 H new ATOM 0 HB3 ALA A 48 14.142 5.733 6.275 1.00 0.00 H new ATOM 665 N ARG A 49 14.729 9.704 6.280 1.00 0.00 N ATOM 666 CA ARG A 49 16.022 10.420 6.103 1.00 0.00 C ATOM 667 C ARG A 49 17.002 9.976 7.192 1.00 0.00 C ATOM 668 O ARG A 49 16.663 9.920 8.358 1.00 0.00 O ATOM 669 CB ARG A 49 15.788 11.930 6.207 1.00 0.00 C ATOM 670 CG ARG A 49 15.131 12.255 7.550 1.00 0.00 C ATOM 671 CD ARG A 49 13.689 12.715 7.320 1.00 0.00 C ATOM 672 NE ARG A 49 13.477 14.034 7.982 1.00 0.00 N ATOM 673 CZ ARG A 49 14.160 15.076 7.594 1.00 0.00 C ATOM 674 NH1 ARG A 49 13.831 15.702 6.496 1.00 0.00 N ATOM 675 NH2 ARG A 49 15.173 15.494 8.302 1.00 0.00 N ATOM 0 H ARG A 49 13.924 10.301 6.469 1.00 0.00 H new ATOM 0 HA ARG A 49 16.438 10.186 5.123 1.00 0.00 H new ATOM 0 HB2 ARG A 49 16.735 12.462 6.115 1.00 0.00 H new ATOM 0 HB3 ARG A 49 15.152 12.267 5.388 1.00 0.00 H new ATOM 0 HG2 ARG A 49 15.144 11.376 8.195 1.00 0.00 H new ATOM 0 HG3 ARG A 49 15.695 13.035 8.062 1.00 0.00 H new ATOM 0 HD2 ARG A 49 13.488 12.796 6.252 1.00 0.00 H new ATOM 0 HD3 ARG A 49 12.993 11.979 7.721 1.00 0.00 H new ATOM 0 HE ARG A 49 12.798 14.122 8.738 1.00 0.00 H new ATOM 0 HH11 ARG A 49 13.040 15.377 5.941 1.00 0.00 H new ATOM 0 HH12 ARG A 49 14.365 16.516 6.194 1.00 0.00 H new ATOM 0 HH21 ARG A 49 15.432 15.006 9.160 1.00 0.00 H new ATOM 0 HH22 ARG A 49 15.706 16.309 7.998 1.00 0.00 H new ATOM 689 N GLY A 50 18.215 9.660 6.823 1.00 0.00 N ATOM 690 CA GLY A 50 19.213 9.220 7.838 1.00 0.00 C ATOM 691 C GLY A 50 19.925 7.958 7.342 1.00 0.00 C ATOM 692 O GLY A 50 19.907 7.645 6.169 1.00 0.00 O ATOM 0 H GLY A 50 18.557 9.688 5.862 1.00 0.00 H new ATOM 0 HA2 GLY A 50 19.939 10.013 8.017 1.00 0.00 H new ATOM 0 HA3 GLY A 50 18.717 9.021 8.788 1.00 0.00 H new ATOM 696 N ASP A 51 20.555 7.234 8.227 1.00 0.00 N ATOM 697 CA ASP A 51 21.268 5.995 7.807 1.00 0.00 C ATOM 698 C ASP A 51 20.253 4.880 7.543 1.00 0.00 C ATOM 699 O ASP A 51 20.596 3.817 7.066 1.00 0.00 O ATOM 700 CB ASP A 51 22.228 5.559 8.917 1.00 0.00 C ATOM 701 CG ASP A 51 21.521 5.654 10.271 1.00 0.00 C ATOM 702 OD1 ASP A 51 20.328 5.401 10.313 1.00 0.00 O ATOM 703 OD2 ASP A 51 22.183 5.978 11.242 1.00 0.00 O ATOM 0 H ASP A 51 20.606 7.448 9.223 1.00 0.00 H new ATOM 0 HA ASP A 51 21.831 6.194 6.895 1.00 0.00 H new ATOM 0 HB2 ASP A 51 22.564 4.537 8.741 1.00 0.00 H new ATOM 0 HB3 ASP A 51 23.116 6.191 8.913 1.00 0.00 H new ATOM 708 N MET A 52 19.006 5.114 7.848 1.00 0.00 N ATOM 709 CA MET A 52 17.972 4.067 7.611 1.00 0.00 C ATOM 710 C MET A 52 17.469 4.165 6.169 1.00 0.00 C ATOM 711 O MET A 52 17.553 5.210 5.554 1.00 0.00 O ATOM 712 CB MET A 52 16.802 4.279 8.572 1.00 0.00 C ATOM 713 CG MET A 52 17.035 3.468 9.847 1.00 0.00 C ATOM 714 SD MET A 52 15.924 2.039 9.862 1.00 0.00 S ATOM 715 CE MET A 52 17.000 0.922 10.794 1.00 0.00 C ATOM 0 H MET A 52 18.659 5.984 8.251 1.00 0.00 H new ATOM 0 HA MET A 52 18.408 3.082 7.779 1.00 0.00 H new ATOM 0 HB2 MET A 52 16.704 5.337 8.814 1.00 0.00 H new ATOM 0 HB3 MET A 52 15.869 3.973 8.099 1.00 0.00 H new ATOM 0 HG2 MET A 52 18.072 3.137 9.896 1.00 0.00 H new ATOM 0 HG3 MET A 52 16.857 4.090 10.724 1.00 0.00 H new ATOM 0 HE1 MET A 52 16.503 -0.039 10.922 1.00 0.00 H new ATOM 0 HE2 MET A 52 17.933 0.778 10.250 1.00 0.00 H new ATOM 0 HE3 MET A 52 17.213 1.354 11.772 1.00 0.00 H new ATOM 725 N PRO A 53 16.956 3.066 5.673 1.00 0.00 N ATOM 726 CA PRO A 53 16.424 2.986 4.301 1.00 0.00 C ATOM 727 C PRO A 53 15.036 3.633 4.226 1.00 0.00 C ATOM 728 O PRO A 53 14.672 4.439 5.058 1.00 0.00 O ATOM 729 CB PRO A 53 16.346 1.481 4.034 1.00 0.00 C ATOM 730 CG PRO A 53 16.293 0.793 5.419 1.00 0.00 C ATOM 731 CD PRO A 53 16.863 1.802 6.433 1.00 0.00 C ATOM 0 HA PRO A 53 17.039 3.510 3.570 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.462 1.237 3.445 1.00 0.00 H new ATOM 0 HB3 PRO A 53 17.212 1.142 3.465 1.00 0.00 H new ATOM 0 HG2 PRO A 53 15.270 0.520 5.677 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.878 -0.127 5.417 1.00 0.00 H new ATOM 0 HD2 PRO A 53 16.211 1.906 7.301 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.839 1.487 6.803 1.00 0.00 H new ATOM 739 N ASP A 54 14.262 3.288 3.232 1.00 0.00 N ATOM 740 CA ASP A 54 12.902 3.886 3.105 1.00 0.00 C ATOM 741 C ASP A 54 11.887 2.790 2.769 1.00 0.00 C ATOM 742 O ASP A 54 12.224 1.772 2.195 1.00 0.00 O ATOM 743 CB ASP A 54 12.906 4.932 1.986 1.00 0.00 C ATOM 744 CG ASP A 54 14.218 5.720 2.025 1.00 0.00 C ATOM 745 OD1 ASP A 54 14.588 6.162 3.100 1.00 0.00 O ATOM 746 OD2 ASP A 54 14.828 5.868 0.980 1.00 0.00 O ATOM 0 H ASP A 54 14.512 2.619 2.504 1.00 0.00 H new ATOM 0 HA ASP A 54 12.628 4.359 4.048 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.792 4.444 1.018 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.060 5.609 2.104 1.00 0.00 H new ATOM 751 N ASP A 55 10.646 2.991 3.120 1.00 0.00 N ATOM 752 CA ASP A 55 9.606 1.966 2.818 1.00 0.00 C ATOM 753 C ASP A 55 9.138 2.136 1.370 1.00 0.00 C ATOM 754 O ASP A 55 9.090 3.233 0.851 1.00 0.00 O ATOM 755 CB ASP A 55 8.421 2.149 3.767 1.00 0.00 C ATOM 756 CG ASP A 55 8.938 2.399 5.185 1.00 0.00 C ATOM 757 OD1 ASP A 55 10.131 2.249 5.394 1.00 0.00 O ATOM 758 OD2 ASP A 55 8.133 2.735 6.038 1.00 0.00 O ATOM 0 H ASP A 55 10.307 3.822 3.604 1.00 0.00 H new ATOM 0 HA ASP A 55 10.023 0.968 2.951 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.805 2.987 3.440 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.788 1.262 3.750 1.00 0.00 H new ATOM 763 N ARG A 56 8.802 1.062 0.708 1.00 0.00 N ATOM 764 CA ARG A 56 8.351 1.179 -0.706 1.00 0.00 C ATOM 765 C ARG A 56 6.954 0.574 -0.865 1.00 0.00 C ATOM 766 O ARG A 56 6.651 -0.480 -0.340 1.00 0.00 O ATOM 767 CB ARG A 56 9.333 0.437 -1.614 1.00 0.00 C ATOM 768 CG ARG A 56 10.575 1.303 -1.834 1.00 0.00 C ATOM 769 CD ARG A 56 10.734 1.599 -3.328 1.00 0.00 C ATOM 770 NE ARG A 56 12.004 0.995 -3.823 1.00 0.00 N ATOM 771 CZ ARG A 56 12.434 1.274 -5.024 1.00 0.00 C ATOM 772 NH1 ARG A 56 11.748 0.894 -6.067 1.00 0.00 N ATOM 773 NH2 ARG A 56 13.551 1.930 -5.180 1.00 0.00 N ATOM 0 H ARG A 56 8.820 0.114 1.084 1.00 0.00 H new ATOM 0 HA ARG A 56 8.316 2.233 -0.983 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.615 -0.514 -1.163 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.861 0.209 -2.570 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.485 2.235 -1.276 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.460 0.790 -1.458 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.887 1.195 -3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.741 2.676 -3.497 1.00 0.00 H new ATOM 0 HE ARG A 56 12.537 0.364 -3.224 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.876 0.379 -5.944 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.084 1.112 -7.005 1.00 0.00 H new ATOM 0 HH21 ARG A 56 14.088 2.225 -4.364 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.888 2.148 -6.118 1.00 0.00 H new ATOM 787 N CYS A 57 6.106 1.245 -1.592 1.00 0.00 N ATOM 788 CA CYS A 57 4.720 0.747 -1.812 1.00 0.00 C ATOM 789 C CYS A 57 4.755 -0.594 -2.531 1.00 0.00 C ATOM 790 O CYS A 57 5.695 -0.906 -3.233 1.00 0.00 O ATOM 791 CB CYS A 57 3.963 1.733 -2.695 1.00 0.00 C ATOM 792 SG CYS A 57 2.634 2.502 -1.747 1.00 0.00 S ATOM 0 H CYS A 57 6.318 2.131 -2.050 1.00 0.00 H new ATOM 0 HA CYS A 57 4.230 0.640 -0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.644 2.497 -3.070 1.00 0.00 H new ATOM 0 HB3 CYS A 57 3.552 1.218 -3.563 1.00 0.00 H new ATOM 797 N THR A 58 3.718 -1.374 -2.374 1.00 0.00 N ATOM 798 CA THR A 58 3.654 -2.698 -3.053 1.00 0.00 C ATOM 799 C THR A 58 2.933 -2.549 -4.394 1.00 0.00 C ATOM 800 O THR A 58 3.091 -3.356 -5.287 1.00 0.00 O ATOM 801 CB THR A 58 2.893 -3.692 -2.171 1.00 0.00 C ATOM 802 OG1 THR A 58 2.420 -4.765 -2.972 1.00 0.00 O ATOM 803 CG2 THR A 58 1.707 -2.990 -1.505 1.00 0.00 C ATOM 0 H THR A 58 2.907 -1.147 -1.799 1.00 0.00 H new ATOM 0 HA THR A 58 4.666 -3.067 -3.223 1.00 0.00 H new ATOM 0 HB THR A 58 3.561 -4.077 -1.400 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.934 -5.403 -2.410 1.00 0.00 H new ATOM 0 HG21 THR A 58 1.168 -3.701 -0.878 1.00 0.00 H new ATOM 0 HG22 THR A 58 2.070 -2.167 -0.890 1.00 0.00 H new ATOM 0 HG23 THR A 58 1.037 -2.602 -2.272 1.00 0.00 H new ATOM 811 N GLY A 59 2.138 -1.525 -4.538 1.00 0.00 N ATOM 812 CA GLY A 59 1.404 -1.326 -5.820 1.00 0.00 C ATOM 813 C GLY A 59 0.130 -2.174 -5.814 1.00 0.00 C ATOM 814 O GLY A 59 -0.731 -2.024 -6.659 1.00 0.00 O ATOM 0 H GLY A 59 1.965 -0.818 -3.824 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.153 -0.273 -5.948 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.037 -1.607 -6.662 1.00 0.00 H new ATOM 818 N GLN A 60 0.003 -3.064 -4.869 1.00 0.00 N ATOM 819 CA GLN A 60 -1.213 -3.919 -4.809 1.00 0.00 C ATOM 820 C GLN A 60 -1.930 -3.684 -3.478 1.00 0.00 C ATOM 821 O GLN A 60 -3.033 -4.148 -3.267 1.00 0.00 O ATOM 822 CB GLN A 60 -0.814 -5.393 -4.917 1.00 0.00 C ATOM 823 CG GLN A 60 0.308 -5.550 -5.947 1.00 0.00 C ATOM 824 CD GLN A 60 1.018 -6.887 -5.728 1.00 0.00 C ATOM 825 OE1 GLN A 60 2.196 -6.921 -5.429 1.00 0.00 O ATOM 826 NE2 GLN A 60 0.348 -7.999 -5.866 1.00 0.00 N ATOM 0 H GLN A 60 0.690 -3.235 -4.135 1.00 0.00 H new ATOM 0 HA GLN A 60 -1.876 -3.664 -5.635 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -0.484 -5.762 -3.946 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -1.676 -5.993 -5.210 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -0.101 -5.505 -6.956 1.00 0.00 H new ATOM 0 HG3 GLN A 60 1.019 -4.729 -5.854 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -0.640 -7.971 -6.117 1.00 0.00 H new ATOM 0 HE22 GLN A 60 0.813 -8.896 -5.723 1.00 0.00 H new ATOM 835 N SER A 61 -1.313 -2.970 -2.576 1.00 0.00 N ATOM 836 CA SER A 61 -1.969 -2.714 -1.261 1.00 0.00 C ATOM 837 C SER A 61 -2.308 -1.227 -1.134 1.00 0.00 C ATOM 838 O SER A 61 -1.904 -0.416 -1.943 1.00 0.00 O ATOM 839 CB SER A 61 -1.025 -3.122 -0.128 1.00 0.00 C ATOM 840 OG SER A 61 -1.750 -3.159 1.094 1.00 0.00 O ATOM 0 H SER A 61 -0.388 -2.555 -2.691 1.00 0.00 H new ATOM 0 HA SER A 61 -2.886 -3.300 -1.197 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.589 -4.099 -0.336 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.199 -2.414 -0.054 1.00 0.00 H new ATOM 0 HG SER A 61 -1.150 -3.422 1.823 1.00 0.00 H new ATOM 846 N ALA A 62 -3.051 -0.862 -0.122 1.00 0.00 N ATOM 847 CA ALA A 62 -3.418 0.572 0.056 1.00 0.00 C ATOM 848 C ALA A 62 -2.526 1.201 1.123 1.00 0.00 C ATOM 849 O ALA A 62 -2.147 2.349 1.028 1.00 0.00 O ATOM 850 CB ALA A 62 -4.880 0.680 0.487 1.00 0.00 C ATOM 0 H ALA A 62 -3.419 -1.495 0.588 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.280 1.097 -0.889 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -5.145 1.729 0.616 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.518 0.236 -0.277 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -5.021 0.152 1.430 1.00 0.00 H new ATOM 856 N ASP A 63 -2.182 0.462 2.139 1.00 0.00 N ATOM 857 CA ASP A 63 -1.307 1.031 3.201 1.00 0.00 C ATOM 858 C ASP A 63 0.152 0.753 2.845 1.00 0.00 C ATOM 859 O ASP A 63 0.450 0.211 1.800 1.00 0.00 O ATOM 860 CB ASP A 63 -1.638 0.384 4.546 1.00 0.00 C ATOM 861 CG ASP A 63 -3.148 0.434 4.779 1.00 0.00 C ATOM 862 OD1 ASP A 63 -3.768 1.377 4.316 1.00 0.00 O ATOM 863 OD2 ASP A 63 -3.661 -0.473 5.415 1.00 0.00 O ATOM 0 H ASP A 63 -2.467 -0.507 2.280 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.472 2.106 3.273 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.291 -0.649 4.559 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.118 0.905 5.350 1.00 0.00 H new ATOM 868 N CYS A 64 1.066 1.117 3.699 1.00 0.00 N ATOM 869 CA CYS A 64 2.498 0.866 3.389 1.00 0.00 C ATOM 870 C CYS A 64 3.102 -0.052 4.444 1.00 0.00 C ATOM 871 O CYS A 64 3.550 0.390 5.483 1.00 0.00 O ATOM 872 CB CYS A 64 3.245 2.196 3.327 1.00 0.00 C ATOM 873 SG CYS A 64 5.033 1.901 3.357 1.00 0.00 S ATOM 0 H CYS A 64 0.885 1.574 4.592 1.00 0.00 H new ATOM 0 HA CYS A 64 2.585 0.374 2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.972 2.735 2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 64 2.957 2.824 4.170 1.00 0.00 H new ATOM 878 N PRO A 65 3.086 -1.318 4.124 1.00 0.00 N ATOM 879 CA PRO A 65 3.614 -2.371 4.994 1.00 0.00 C ATOM 880 C PRO A 65 5.133 -2.495 4.827 1.00 0.00 C ATOM 881 O PRO A 65 5.618 -3.023 3.846 1.00 0.00 O ATOM 882 CB PRO A 65 2.911 -3.627 4.480 1.00 0.00 C ATOM 883 CG PRO A 65 2.467 -3.338 3.029 1.00 0.00 C ATOM 884 CD PRO A 65 2.525 -1.818 2.850 1.00 0.00 C ATOM 0 HA PRO A 65 3.440 -2.184 6.054 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.582 -4.485 4.514 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.051 -3.870 5.105 1.00 0.00 H new ATOM 0 HG2 PRO A 65 3.123 -3.838 2.316 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.459 -3.711 2.850 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.154 -1.541 2.004 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.535 -1.402 2.661 1.00 0.00 H new ATOM 892 N ARG A 66 5.887 -2.019 5.780 1.00 0.00 N ATOM 893 CA ARG A 66 7.371 -2.117 5.676 1.00 0.00 C ATOM 894 C ARG A 66 7.977 -2.097 7.079 1.00 0.00 C ATOM 895 O ARG A 66 8.350 -3.119 7.621 1.00 0.00 O ATOM 896 CB ARG A 66 7.911 -0.937 4.868 1.00 0.00 C ATOM 897 CG ARG A 66 7.615 -1.157 3.383 1.00 0.00 C ATOM 898 CD ARG A 66 8.264 -2.462 2.920 1.00 0.00 C ATOM 899 NE ARG A 66 8.387 -2.453 1.436 1.00 0.00 N ATOM 900 CZ ARG A 66 9.013 -3.422 0.827 1.00 0.00 C ATOM 901 NH1 ARG A 66 8.714 -4.664 1.096 1.00 0.00 N ATOM 902 NH2 ARG A 66 9.938 -3.149 -0.051 1.00 0.00 N ATOM 0 H ARG A 66 5.540 -1.567 6.626 1.00 0.00 H new ATOM 0 HA ARG A 66 7.639 -3.047 5.174 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.451 -0.009 5.208 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.985 -0.836 5.025 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.538 -1.196 3.218 1.00 0.00 H new ATOM 0 HG3 ARG A 66 7.997 -0.321 2.798 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.247 -2.574 3.377 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.664 -3.314 3.241 1.00 0.00 H new ATOM 0 HE ARG A 66 7.982 -1.689 0.895 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.991 -4.877 1.783 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.204 -5.421 0.619 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.171 -2.179 -0.261 1.00 0.00 H new ATOM 0 HH22 ARG A 66 10.428 -3.906 -0.528 1.00 0.00 H new ATOM 916 N TYR A 67 8.076 -0.939 7.674 1.00 0.00 N ATOM 917 CA TYR A 67 8.653 -0.854 9.044 1.00 0.00 C ATOM 918 C TYR A 67 7.587 -1.259 10.063 1.00 0.00 C ATOM 919 O TYR A 67 7.847 -2.002 10.988 1.00 0.00 O ATOM 920 CB TYR A 67 9.102 0.583 9.322 1.00 0.00 C ATOM 921 CG TYR A 67 10.338 0.912 8.510 1.00 0.00 C ATOM 922 CD1 TYR A 67 10.772 0.051 7.492 1.00 0.00 C ATOM 923 CD2 TYR A 67 11.050 2.089 8.777 1.00 0.00 C ATOM 924 CE1 TYR A 67 11.913 0.366 6.745 1.00 0.00 C ATOM 925 CE2 TYR A 67 12.192 2.402 8.029 1.00 0.00 C ATOM 926 CZ TYR A 67 12.623 1.541 7.014 1.00 0.00 C ATOM 927 OH TYR A 67 13.747 1.851 6.276 1.00 0.00 O ATOM 0 H TYR A 67 7.782 -0.050 7.270 1.00 0.00 H new ATOM 0 HA TYR A 67 9.511 -1.522 9.122 1.00 0.00 H new ATOM 0 HB2 TYR A 67 8.299 1.277 9.073 1.00 0.00 H new ATOM 0 HB3 TYR A 67 9.312 0.707 10.384 1.00 0.00 H new ATOM 0 HD1 TYR A 67 10.225 -0.857 7.284 1.00 0.00 H new ATOM 0 HD2 TYR A 67 10.718 2.755 9.560 1.00 0.00 H new ATOM 0 HE1 TYR A 67 12.245 -0.298 5.961 1.00 0.00 H new ATOM 0 HE2 TYR A 67 12.741 3.309 8.236 1.00 0.00 H new ATOM 0 HH TYR A 67 14.111 2.709 6.579 1.00 0.00 H new ATOM 937 N HIS A 68 6.385 -0.775 9.899 1.00 0.00 N ATOM 938 CA HIS A 68 5.300 -1.131 10.855 1.00 0.00 C ATOM 939 C HIS A 68 4.505 -2.317 10.306 1.00 0.00 C ATOM 940 O HIS A 68 4.872 -2.816 9.255 1.00 0.00 O ATOM 941 CB HIS A 68 4.364 0.066 11.035 1.00 0.00 C ATOM 942 CG HIS A 68 3.341 -0.250 12.092 1.00 0.00 C ATOM 943 ND1 HIS A 68 2.036 -0.593 11.777 1.00 0.00 N ATOM 944 CD2 HIS A 68 3.417 -0.281 13.463 1.00 0.00 C ATOM 945 CE1 HIS A 68 1.384 -0.812 12.933 1.00 0.00 C ATOM 946 NE2 HIS A 68 2.180 -0.637 13.992 1.00 0.00 N ATOM 947 OXT HIS A 68 3.542 -2.707 10.946 1.00 0.00 O ATOM 0 H HIS A 68 6.109 -0.148 9.143 1.00 0.00 H new ATOM 0 HA HIS A 68 5.739 -1.399 11.816 1.00 0.00 H new ATOM 0 HB2 HIS A 68 4.936 0.949 11.320 1.00 0.00 H new ATOM 0 HB3 HIS A 68 3.868 0.298 10.092 1.00 0.00 H new ATOM 0 HD2 HIS A 68 4.302 -0.062 14.042 1.00 0.00 H new ATOM 0 HE1 HIS A 68 0.344 -1.095 12.997 1.00 0.00 H new ATOM 0 HE2 HIS A 68 1.934 -0.742 14.976 1.00 0.00 H new TER 955 HIS A 68