USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 289 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 38:sc= 0.432 USER MOD Single : A 12 LYS NZ :NH3+ 147:sc= -0.126 (180deg=-0.406) USER MOD Single : A 16 LYS NZ :NH3+ 163:sc= -0.0569 (180deg=-0.45) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc=-0.00113 K(o=-0.0011,f=-1) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 -9.593 8.143 -1.623 1.00 0.00 N ATOM 23 CA PHE A 2 -8.460 8.377 -0.671 1.00 0.00 C ATOM 24 C PHE A 2 -7.270 7.474 -1.024 1.00 0.00 C ATOM 25 O PHE A 2 -7.233 6.868 -2.077 1.00 0.00 O ATOM 26 CB PHE A 2 -9.022 8.014 0.710 1.00 0.00 C ATOM 27 CG PHE A 2 -9.191 9.267 1.539 1.00 0.00 C ATOM 28 CD1 PHE A 2 -9.966 10.329 1.057 1.00 0.00 C ATOM 29 CD2 PHE A 2 -8.572 9.366 2.792 1.00 0.00 C ATOM 30 CE1 PHE A 2 -10.123 11.488 1.827 1.00 0.00 C ATOM 31 CE2 PHE A 2 -8.730 10.525 3.561 1.00 0.00 C ATOM 32 CZ PHE A 2 -9.504 11.586 3.079 1.00 0.00 C ATOM 0 HA PHE A 2 -8.097 9.404 -0.707 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -9.981 7.507 0.601 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -8.350 7.320 1.215 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.443 10.254 0.091 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -7.973 8.548 3.165 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -10.722 12.306 1.455 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -8.254 10.600 4.527 1.00 0.00 H new ATOM 0 HZ PHE A 2 -9.624 12.480 3.672 1.00 0.00 H new ATOM 42 N GLU A 3 -6.298 7.379 -0.147 1.00 0.00 N ATOM 43 CA GLU A 3 -5.111 6.511 -0.424 1.00 0.00 C ATOM 44 C GLU A 3 -5.290 5.142 0.242 1.00 0.00 C ATOM 45 O GLU A 3 -6.028 5.001 1.201 1.00 0.00 O ATOM 46 CB GLU A 3 -3.917 7.251 0.187 1.00 0.00 C ATOM 47 CG GLU A 3 -2.915 7.613 -0.914 1.00 0.00 C ATOM 48 CD GLU A 3 -3.258 8.990 -1.486 1.00 0.00 C ATOM 49 OE1 GLU A 3 -4.133 9.056 -2.335 1.00 0.00 O ATOM 50 OE2 GLU A 3 -2.642 9.955 -1.065 1.00 0.00 O ATOM 0 H GLU A 3 -6.277 7.866 0.749 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.974 6.333 -1.491 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.257 8.154 0.694 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.436 6.626 0.939 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.902 7.617 -0.511 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.941 6.863 -1.704 1.00 0.00 H new ATOM 57 N CYS A 4 -4.621 4.134 -0.260 1.00 0.00 N ATOM 58 CA CYS A 4 -4.751 2.771 0.343 1.00 0.00 C ATOM 59 C CYS A 4 -3.839 2.649 1.568 1.00 0.00 C ATOM 60 O CYS A 4 -2.663 2.956 1.511 1.00 0.00 O ATOM 61 CB CYS A 4 -4.313 1.792 -0.751 1.00 0.00 C ATOM 62 SG CYS A 4 -5.463 1.873 -2.151 1.00 0.00 S ATOM 0 H CYS A 4 -3.991 4.195 -1.060 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.769 2.569 0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.304 2.034 -1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.283 0.778 -0.352 1.00 0.00 H new ATOM 67 N SER A 5 -4.377 2.198 2.672 1.00 0.00 N ATOM 68 CA SER A 5 -3.553 2.047 3.909 1.00 0.00 C ATOM 69 C SER A 5 -3.300 0.560 4.204 1.00 0.00 C ATOM 70 O SER A 5 -3.134 0.164 5.343 1.00 0.00 O ATOM 71 CB SER A 5 -4.393 2.684 5.017 1.00 0.00 C ATOM 72 OG SER A 5 -4.223 4.095 4.982 1.00 0.00 O ATOM 0 H SER A 5 -5.355 1.927 2.770 1.00 0.00 H new ATOM 0 HA SER A 5 -2.574 2.517 3.817 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.444 2.429 4.884 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.091 2.294 5.989 1.00 0.00 H new ATOM 0 HG SER A 5 -4.761 4.507 5.690 1.00 0.00 H new ATOM 78 N PHE A 6 -3.272 -0.263 3.184 1.00 0.00 N ATOM 79 CA PHE A 6 -3.032 -1.724 3.393 1.00 0.00 C ATOM 80 C PHE A 6 -2.262 -2.313 2.203 1.00 0.00 C ATOM 81 O PHE A 6 -1.317 -3.058 2.377 1.00 0.00 O ATOM 82 CB PHE A 6 -4.428 -2.347 3.488 1.00 0.00 C ATOM 83 CG PHE A 6 -4.356 -3.647 4.253 1.00 0.00 C ATOM 84 CD1 PHE A 6 -3.828 -4.793 3.644 1.00 0.00 C ATOM 85 CD2 PHE A 6 -4.819 -3.707 5.573 1.00 0.00 C ATOM 86 CE1 PHE A 6 -3.764 -5.997 4.355 1.00 0.00 C ATOM 87 CE2 PHE A 6 -4.754 -4.911 6.284 1.00 0.00 C ATOM 88 CZ PHE A 6 -4.227 -6.056 5.675 1.00 0.00 C ATOM 0 H PHE A 6 -3.406 0.016 2.212 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.436 -1.919 4.285 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.111 -1.658 3.986 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.826 -2.524 2.489 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.470 -4.747 2.626 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.226 -2.824 6.043 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.357 -6.880 3.885 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.110 -4.957 7.302 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.178 -6.985 6.223 1.00 0.00 H new ATOM 98 N SER A 7 -2.664 -1.985 0.999 1.00 0.00 N ATOM 99 CA SER A 7 -1.962 -2.526 -0.204 1.00 0.00 C ATOM 100 C SER A 7 -1.058 -1.459 -0.831 1.00 0.00 C ATOM 101 O SER A 7 -1.501 -0.378 -1.178 1.00 0.00 O ATOM 102 CB SER A 7 -3.077 -2.924 -1.176 1.00 0.00 C ATOM 103 OG SER A 7 -3.929 -1.808 -1.410 1.00 0.00 O ATOM 0 H SER A 7 -3.449 -1.365 0.799 1.00 0.00 H new ATOM 0 HA SER A 7 -1.320 -3.370 0.048 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.647 -3.269 -2.116 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.652 -3.753 -0.765 1.00 0.00 H new ATOM 0 HG SER A 7 -3.392 -0.990 -1.454 1.00 0.00 H new ATOM 109 N CYS A 8 0.206 -1.764 -0.988 1.00 0.00 N ATOM 110 CA CYS A 8 1.153 -0.782 -1.605 1.00 0.00 C ATOM 111 C CYS A 8 1.403 -1.141 -3.078 1.00 0.00 C ATOM 112 O CYS A 8 1.675 -0.280 -3.894 1.00 0.00 O ATOM 113 CB CYS A 8 2.449 -0.890 -0.789 1.00 0.00 C ATOM 114 SG CYS A 8 3.068 -2.593 -0.819 1.00 0.00 S ATOM 0 H CYS A 8 0.625 -2.653 -0.715 1.00 0.00 H new ATOM 0 HA CYS A 8 0.757 0.233 -1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.201 -0.215 -1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.266 -0.580 0.240 1.00 0.00 H new ATOM 119 N GLU A 9 1.305 -2.404 -3.423 1.00 0.00 N ATOM 120 CA GLU A 9 1.529 -2.822 -4.841 1.00 0.00 C ATOM 121 C GLU A 9 0.223 -2.708 -5.635 1.00 0.00 C ATOM 122 O GLU A 9 0.213 -2.263 -6.768 1.00 0.00 O ATOM 123 CB GLU A 9 1.980 -4.283 -4.761 1.00 0.00 C ATOM 124 CG GLU A 9 2.962 -4.582 -5.897 1.00 0.00 C ATOM 125 CD GLU A 9 3.996 -5.606 -5.422 1.00 0.00 C ATOM 126 OE1 GLU A 9 3.662 -6.779 -5.374 1.00 0.00 O ATOM 127 OE2 GLU A 9 5.104 -5.200 -5.113 1.00 0.00 O ATOM 0 H GLU A 9 1.079 -3.163 -2.781 1.00 0.00 H new ATOM 0 HA GLU A 9 2.266 -2.196 -5.344 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.453 -4.476 -3.798 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.117 -4.945 -4.830 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.425 -4.967 -6.764 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.460 -3.665 -6.212 1.00 0.00 H new ATOM 134 N ILE A 10 -0.876 -3.107 -5.044 1.00 0.00 N ATOM 135 CA ILE A 10 -2.191 -3.030 -5.750 1.00 0.00 C ATOM 136 C ILE A 10 -2.926 -1.746 -5.348 1.00 0.00 C ATOM 137 O ILE A 10 -2.787 -1.262 -4.239 1.00 0.00 O ATOM 138 CB ILE A 10 -2.973 -4.266 -5.285 1.00 0.00 C ATOM 139 CG1 ILE A 10 -2.139 -5.538 -5.515 1.00 0.00 C ATOM 140 CG2 ILE A 10 -4.284 -4.370 -6.071 1.00 0.00 C ATOM 141 CD1 ILE A 10 -1.680 -5.609 -6.975 1.00 0.00 C ATOM 0 H ILE A 10 -0.918 -3.485 -4.097 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.077 -3.010 -6.834 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.189 -4.167 -4.221 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.273 -5.539 -4.853 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.730 -6.420 -5.268 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.838 -5.248 -5.740 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.884 -3.476 -5.898 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.064 -4.460 -7.135 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.090 -6.513 -7.127 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.551 -5.629 -7.630 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.071 -4.735 -7.208 1.00 0.00 H new ATOM 153 N GLU A 11 -3.713 -1.195 -6.240 1.00 0.00 N ATOM 154 CA GLU A 11 -4.465 0.057 -5.911 1.00 0.00 C ATOM 155 C GLU A 11 -5.865 -0.278 -5.365 1.00 0.00 C ATOM 156 O GLU A 11 -6.810 0.461 -5.570 1.00 0.00 O ATOM 157 CB GLU A 11 -4.571 0.817 -7.239 1.00 0.00 C ATOM 158 CG GLU A 11 -4.114 2.266 -7.042 1.00 0.00 C ATOM 159 CD GLU A 11 -4.974 3.199 -7.900 1.00 0.00 C ATOM 160 OE1 GLU A 11 -6.099 3.465 -7.509 1.00 0.00 O ATOM 161 OE2 GLU A 11 -4.491 3.633 -8.933 1.00 0.00 O ATOM 0 H GLU A 11 -3.867 -1.558 -7.181 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.964 0.645 -5.142 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.956 0.331 -7.997 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.599 0.796 -7.600 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.196 2.544 -5.991 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.064 2.367 -7.318 1.00 0.00 H new ATOM 168 N LYS A 12 -6.003 -1.382 -4.667 1.00 0.00 N ATOM 169 CA LYS A 12 -7.335 -1.760 -4.105 1.00 0.00 C ATOM 170 C LYS A 12 -7.162 -2.346 -2.700 1.00 0.00 C ATOM 171 O LYS A 12 -6.451 -3.316 -2.506 1.00 0.00 O ATOM 172 CB LYS A 12 -7.895 -2.815 -5.066 1.00 0.00 C ATOM 173 CG LYS A 12 -8.476 -2.128 -6.307 1.00 0.00 C ATOM 174 CD LYS A 12 -9.321 -3.129 -7.104 1.00 0.00 C ATOM 175 CE LYS A 12 -8.459 -3.781 -8.192 1.00 0.00 C ATOM 176 NZ LYS A 12 -7.958 -5.051 -7.591 1.00 0.00 N ATOM 0 H LYS A 12 -5.248 -2.037 -4.464 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.004 -0.904 -4.015 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.107 -3.509 -5.358 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.667 -3.401 -4.568 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.088 -1.276 -6.010 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.670 -1.740 -6.930 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.722 -3.893 -6.438 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.173 -2.622 -7.557 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.043 -3.975 -9.092 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.634 -3.131 -8.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.867 -5.774 -8.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.029 -4.885 -7.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.628 -5.380 -6.867 1.00 0.00 H new ATOM 190 N GLU A 13 -7.807 -1.763 -1.721 1.00 0.00 N ATOM 191 CA GLU A 13 -7.683 -2.280 -0.323 1.00 0.00 C ATOM 192 C GLU A 13 -8.641 -3.459 -0.091 1.00 0.00 C ATOM 193 O GLU A 13 -8.384 -4.318 0.732 1.00 0.00 O ATOM 194 CB GLU A 13 -8.063 -1.098 0.573 1.00 0.00 C ATOM 195 CG GLU A 13 -7.739 -1.434 2.031 1.00 0.00 C ATOM 196 CD GLU A 13 -7.565 -0.139 2.828 1.00 0.00 C ATOM 197 OE1 GLU A 13 -8.565 0.501 3.108 1.00 0.00 O ATOM 198 OE2 GLU A 13 -6.435 0.192 3.143 1.00 0.00 O ATOM 0 H GLU A 13 -8.415 -0.951 -1.829 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.679 -2.649 -0.114 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.518 -0.205 0.265 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.125 -0.875 0.468 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -8.539 -2.035 2.463 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.829 -2.031 2.084 1.00 0.00 H new ATOM 205 N GLY A 14 -9.743 -3.501 -0.802 1.00 0.00 N ATOM 206 CA GLY A 14 -10.717 -4.618 -0.616 1.00 0.00 C ATOM 207 C GLY A 14 -12.065 -4.047 -0.169 1.00 0.00 C ATOM 208 O GLY A 14 -13.103 -4.404 -0.692 1.00 0.00 O ATOM 0 H GLY A 14 -10.008 -2.809 -1.503 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.835 -5.172 -1.548 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.343 -5.322 0.128 1.00 0.00 H new ATOM 212 N ASP A 15 -12.053 -3.157 0.793 1.00 0.00 N ATOM 213 CA ASP A 15 -13.331 -2.551 1.279 1.00 0.00 C ATOM 214 C ASP A 15 -13.643 -1.275 0.488 1.00 0.00 C ATOM 215 O ASP A 15 -14.766 -1.051 0.078 1.00 0.00 O ATOM 216 CB ASP A 15 -13.088 -2.221 2.755 1.00 0.00 C ATOM 217 CG ASP A 15 -12.874 -3.516 3.542 1.00 0.00 C ATOM 218 OD1 ASP A 15 -11.743 -3.971 3.604 1.00 0.00 O ATOM 219 OD2 ASP A 15 -13.845 -4.031 4.071 1.00 0.00 O ATOM 0 H ASP A 15 -11.211 -2.824 1.263 1.00 0.00 H new ATOM 0 HA ASP A 15 -14.179 -3.224 1.150 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -12.216 -1.575 2.855 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -13.939 -1.673 3.161 1.00 0.00 H new ATOM 224 N LYS A 16 -12.653 -0.441 0.272 1.00 0.00 N ATOM 225 CA LYS A 16 -12.881 0.823 -0.493 1.00 0.00 C ATOM 226 C LYS A 16 -11.739 1.048 -1.494 1.00 0.00 C ATOM 227 O LYS A 16 -10.589 0.804 -1.182 1.00 0.00 O ATOM 228 CB LYS A 16 -12.892 1.931 0.563 1.00 0.00 C ATOM 229 CG LYS A 16 -14.320 2.143 1.072 1.00 0.00 C ATOM 230 CD LYS A 16 -15.099 3.009 0.077 1.00 0.00 C ATOM 231 CE LYS A 16 -15.175 4.449 0.596 1.00 0.00 C ATOM 232 NZ LYS A 16 -14.001 5.145 -0.008 1.00 0.00 N ATOM 0 H LYS A 16 -11.696 -0.583 0.594 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.808 0.797 -1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -12.236 1.664 1.392 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -12.506 2.857 0.137 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -14.817 1.182 1.200 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -14.300 2.624 2.050 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -14.611 2.989 -0.898 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.103 2.608 -0.061 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -16.110 4.925 0.301 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -15.133 4.478 1.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.136 6.174 0.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.137 4.876 0.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.911 4.870 -1.007 1.00 0.00 H new ATOM 246 N PRO A 17 -12.095 1.510 -2.671 1.00 0.00 N ATOM 247 CA PRO A 17 -11.081 1.772 -3.725 1.00 0.00 C ATOM 248 C PRO A 17 -10.250 3.014 -3.377 1.00 0.00 C ATOM 249 O PRO A 17 -10.783 4.059 -3.050 1.00 0.00 O ATOM 250 CB PRO A 17 -11.918 2.010 -4.979 1.00 0.00 C ATOM 251 CG PRO A 17 -13.248 2.473 -4.475 1.00 0.00 C ATOM 252 CD PRO A 17 -13.457 1.827 -3.130 1.00 0.00 C ATOM 0 HA PRO A 17 -10.368 0.956 -3.844 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -11.458 2.759 -5.624 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -12.015 1.098 -5.568 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -13.271 3.559 -4.389 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -14.042 2.191 -5.166 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -13.965 2.500 -2.439 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -14.070 0.929 -3.209 1.00 0.00 H new ATOM 260 N CYS A 18 -8.947 2.903 -3.444 1.00 0.00 N ATOM 261 CA CYS A 18 -8.071 4.070 -3.118 1.00 0.00 C ATOM 262 C CYS A 18 -6.830 4.075 -4.022 1.00 0.00 C ATOM 263 O CYS A 18 -6.576 3.131 -4.745 1.00 0.00 O ATOM 264 CB CYS A 18 -7.677 3.886 -1.646 1.00 0.00 C ATOM 265 SG CYS A 18 -7.281 2.147 -1.311 1.00 0.00 S ATOM 0 H CYS A 18 -8.451 2.053 -3.711 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.579 5.021 -3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.817 4.513 -1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.493 4.211 -1.001 1.00 0.00 H new ATOM 270 N LYS A 19 -6.057 5.133 -3.984 1.00 0.00 N ATOM 271 CA LYS A 19 -4.829 5.206 -4.840 1.00 0.00 C ATOM 272 C LYS A 19 -3.690 4.402 -4.203 1.00 0.00 C ATOM 273 O LYS A 19 -3.759 4.020 -3.050 1.00 0.00 O ATOM 274 CB LYS A 19 -4.466 6.693 -4.900 1.00 0.00 C ATOM 275 CG LYS A 19 -5.501 7.445 -5.744 1.00 0.00 C ATOM 276 CD LYS A 19 -6.411 8.267 -4.826 1.00 0.00 C ATOM 277 CE LYS A 19 -6.235 9.761 -5.125 1.00 0.00 C ATOM 278 NZ LYS A 19 -7.284 10.090 -6.134 1.00 0.00 N ATOM 0 H LYS A 19 -6.223 5.951 -3.397 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.997 4.789 -5.833 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.432 7.110 -3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.472 6.817 -5.330 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.999 8.100 -6.456 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.095 6.739 -6.324 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.451 7.977 -4.975 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.170 8.064 -3.783 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.357 10.359 -4.222 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.238 9.969 -5.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.221 11.098 -6.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.139 9.512 -6.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.224 9.890 -5.736 1.00 0.00 H new ATOM 292 N LYS A 20 -2.641 4.139 -4.943 1.00 0.00 N ATOM 293 CA LYS A 20 -1.503 3.351 -4.372 1.00 0.00 C ATOM 294 C LYS A 20 -0.622 4.245 -3.488 1.00 0.00 C ATOM 295 O LYS A 20 -0.131 5.275 -3.913 1.00 0.00 O ATOM 296 CB LYS A 20 -0.716 2.808 -5.581 1.00 0.00 C ATOM 297 CG LYS A 20 -0.255 3.956 -6.493 1.00 0.00 C ATOM 298 CD LYS A 20 0.943 3.500 -7.331 1.00 0.00 C ATOM 299 CE LYS A 20 2.205 3.487 -6.461 1.00 0.00 C ATOM 300 NZ LYS A 20 3.210 2.711 -7.243 1.00 0.00 N ATOM 0 H LYS A 20 -2.523 4.434 -5.912 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.852 2.537 -3.737 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.149 2.244 -5.233 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.341 2.117 -6.147 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.071 4.265 -7.146 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.018 4.823 -5.892 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.758 2.505 -7.736 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.081 4.169 -8.180 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.557 4.499 -6.262 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.013 3.021 -5.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.101 2.660 -6.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.852 1.749 -7.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.379 3.182 -8.155 1.00 0.00 H new ATOM 314 N LYS A 21 -0.427 3.857 -2.252 1.00 0.00 N ATOM 315 CA LYS A 21 0.416 4.676 -1.329 1.00 0.00 C ATOM 316 C LYS A 21 1.894 4.324 -1.527 1.00 0.00 C ATOM 317 O LYS A 21 2.288 3.177 -1.411 1.00 0.00 O ATOM 318 CB LYS A 21 -0.051 4.301 0.081 1.00 0.00 C ATOM 319 CG LYS A 21 0.605 5.228 1.111 1.00 0.00 C ATOM 320 CD LYS A 21 1.695 4.464 1.870 1.00 0.00 C ATOM 321 CE LYS A 21 1.536 4.707 3.375 1.00 0.00 C ATOM 322 NZ LYS A 21 0.513 3.720 3.826 1.00 0.00 N ATOM 0 H LYS A 21 -0.816 3.008 -1.843 1.00 0.00 H new ATOM 0 HA LYS A 21 0.316 5.746 -1.511 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.136 4.379 0.147 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.207 3.264 0.295 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.036 6.096 0.612 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.145 5.601 1.809 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.625 3.398 1.654 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.681 4.792 1.540 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.481 4.562 3.899 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.213 5.728 3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.353 3.828 4.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.378 3.886 3.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.850 2.756 3.629 1.00 0.00 H new ATOM 336 N LYS A 22 2.711 5.301 -1.833 1.00 0.00 N ATOM 337 CA LYS A 22 4.163 5.026 -2.049 1.00 0.00 C ATOM 338 C LYS A 22 4.864 4.771 -0.712 1.00 0.00 C ATOM 339 O LYS A 22 4.795 5.574 0.201 1.00 0.00 O ATOM 340 CB LYS A 22 4.720 6.284 -2.718 1.00 0.00 C ATOM 341 CG LYS A 22 5.832 5.893 -3.697 1.00 0.00 C ATOM 342 CD LYS A 22 5.358 6.134 -5.132 1.00 0.00 C ATOM 343 CE LYS A 22 6.518 5.895 -6.104 1.00 0.00 C ATOM 344 NZ LYS A 22 6.304 4.518 -6.635 1.00 0.00 N ATOM 0 H LYS A 22 2.434 6.277 -1.942 1.00 0.00 H new ATOM 0 HA LYS A 22 4.322 4.139 -2.662 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.925 6.810 -3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.109 6.968 -1.964 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.730 6.478 -3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.098 4.845 -3.562 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.529 5.467 -5.369 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.987 7.154 -5.237 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.517 6.632 -6.907 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.480 5.977 -5.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.061 4.284 -7.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.317 3.837 -5.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.384 4.471 -7.118 1.00 0.00 H new ATOM 358 N CYS A 23 5.541 3.656 -0.592 1.00 0.00 N ATOM 359 CA CYS A 23 6.251 3.347 0.684 1.00 0.00 C ATOM 360 C CYS A 23 7.479 4.253 0.838 1.00 0.00 C ATOM 361 O CYS A 23 7.907 4.900 -0.102 1.00 0.00 O ATOM 362 CB CYS A 23 6.667 1.878 0.577 1.00 0.00 C ATOM 363 SG CYS A 23 6.120 0.994 2.060 1.00 0.00 S ATOM 0 H CYS A 23 5.632 2.949 -1.321 1.00 0.00 H new ATOM 0 HA CYS A 23 5.620 3.518 1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.227 1.427 -0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.749 1.801 0.472 1.00 0.00 H new ATOM 368 N LYS A 24 8.042 4.306 2.018 1.00 0.00 N ATOM 369 CA LYS A 24 9.240 5.172 2.248 1.00 0.00 C ATOM 370 C LYS A 24 10.501 4.509 1.673 1.00 0.00 C ATOM 371 O LYS A 24 10.463 3.390 1.190 1.00 0.00 O ATOM 372 CB LYS A 24 9.345 5.309 3.770 1.00 0.00 C ATOM 373 CG LYS A 24 8.404 6.418 4.253 1.00 0.00 C ATOM 374 CD LYS A 24 8.214 6.310 5.768 1.00 0.00 C ATOM 375 CE LYS A 24 7.067 7.226 6.210 1.00 0.00 C ATOM 376 NZ LYS A 24 7.041 7.130 7.698 1.00 0.00 N ATOM 0 H LYS A 24 7.723 3.786 2.835 1.00 0.00 H new ATOM 0 HA LYS A 24 9.147 6.141 1.758 1.00 0.00 H new ATOM 0 HB2 LYS A 24 9.086 4.365 4.249 1.00 0.00 H new ATOM 0 HB3 LYS A 24 10.372 5.540 4.054 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.815 7.394 3.997 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.441 6.336 3.749 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.996 5.278 6.045 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.134 6.590 6.281 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.235 8.253 5.885 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.119 6.906 5.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.279 7.732 8.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.872 6.143 7.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.954 7.448 8.082 1.00 0.00 H new ATOM 390 N GLY A 25 11.618 5.196 1.722 1.00 0.00 N ATOM 391 CA GLY A 25 12.889 4.621 1.180 1.00 0.00 C ATOM 392 C GLY A 25 13.315 3.402 2.008 1.00 0.00 C ATOM 393 O GLY A 25 13.834 2.439 1.476 1.00 0.00 O ATOM 0 H GLY A 25 11.703 6.133 2.116 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.750 4.332 0.138 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.675 5.376 1.199 1.00 0.00 H new ATOM 397 N GLY A 26 13.099 3.433 3.303 1.00 0.00 N ATOM 398 CA GLY A 26 13.493 2.271 4.158 1.00 0.00 C ATOM 399 C GLY A 26 12.336 1.264 4.265 1.00 0.00 C ATOM 400 O GLY A 26 12.338 0.408 5.128 1.00 0.00 O ATOM 0 H GLY A 26 12.668 4.211 3.802 1.00 0.00 H new ATOM 0 HA2 GLY A 26 14.371 1.782 3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 26 13.771 2.621 5.152 1.00 0.00 H new ATOM 404 N TRP A 27 11.355 1.352 3.395 1.00 0.00 N ATOM 405 CA TRP A 27 10.209 0.395 3.447 1.00 0.00 C ATOM 406 C TRP A 27 10.034 -0.279 2.082 1.00 0.00 C ATOM 407 O TRP A 27 10.010 0.378 1.057 1.00 0.00 O ATOM 408 CB TRP A 27 8.988 1.254 3.786 1.00 0.00 C ATOM 409 CG TRP A 27 8.962 1.534 5.256 1.00 0.00 C ATOM 410 CD1 TRP A 27 9.656 2.518 5.873 1.00 0.00 C ATOM 411 CD2 TRP A 27 8.219 0.842 6.301 1.00 0.00 C ATOM 412 NE1 TRP A 27 9.385 2.476 7.228 1.00 0.00 N ATOM 413 CE2 TRP A 27 8.505 1.459 7.541 1.00 0.00 C ATOM 414 CE3 TRP A 27 7.332 -0.251 6.293 1.00 0.00 C ATOM 415 CZ2 TRP A 27 7.932 1.010 8.731 1.00 0.00 C ATOM 416 CZ3 TRP A 27 6.755 -0.706 7.490 1.00 0.00 C ATOM 417 CH2 TRP A 27 7.053 -0.076 8.706 1.00 0.00 C ATOM 0 H TRP A 27 11.302 2.048 2.651 1.00 0.00 H new ATOM 0 HA TRP A 27 10.360 -0.398 4.180 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.023 2.190 3.228 1.00 0.00 H new ATOM 0 HB3 TRP A 27 8.075 0.739 3.488 1.00 0.00 H new ATOM 0 HD1 TRP A 27 10.315 3.222 5.386 1.00 0.00 H new ATOM 0 HE1 TRP A 27 9.786 3.117 7.912 1.00 0.00 H new ATOM 0 HE3 TRP A 27 7.094 -0.742 5.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 8.166 1.498 9.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 6.077 -1.547 7.473 1.00 0.00 H new ATOM 0 HH2 TRP A 27 6.604 -0.429 9.622 1.00 0.00 H new ATOM 428 N LYS A 28 9.918 -1.583 2.061 1.00 0.00 N ATOM 429 CA LYS A 28 9.752 -2.304 0.761 1.00 0.00 C ATOM 430 C LYS A 28 8.301 -2.764 0.584 1.00 0.00 C ATOM 431 O LYS A 28 7.650 -3.172 1.528 1.00 0.00 O ATOM 432 CB LYS A 28 10.694 -3.509 0.851 1.00 0.00 C ATOM 433 CG LYS A 28 11.814 -3.366 -0.184 1.00 0.00 C ATOM 434 CD LYS A 28 13.164 -3.272 0.532 1.00 0.00 C ATOM 435 CE LYS A 28 14.252 -2.871 -0.470 1.00 0.00 C ATOM 436 NZ LYS A 28 14.706 -4.149 -1.090 1.00 0.00 N ATOM 0 H LYS A 28 9.931 -2.180 2.888 1.00 0.00 H new ATOM 0 HA LYS A 28 9.984 -1.668 -0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.118 -3.578 1.853 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.139 -4.431 0.676 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.809 -4.220 -0.861 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.650 -2.476 -0.792 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.109 -2.539 1.337 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.412 -4.230 0.989 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.861 -2.186 -1.222 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.076 -2.361 0.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.452 -3.951 -1.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 15.081 -4.779 -0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.903 -4.610 -1.563 1.00 0.00 H new ATOM 450 N CYS A 29 7.795 -2.704 -0.623 1.00 0.00 N ATOM 451 CA CYS A 29 6.388 -3.138 -0.876 1.00 0.00 C ATOM 452 C CYS A 29 6.371 -4.574 -1.412 1.00 0.00 C ATOM 453 O CYS A 29 6.894 -4.856 -2.475 1.00 0.00 O ATOM 454 CB CYS A 29 5.856 -2.156 -1.925 1.00 0.00 C ATOM 455 SG CYS A 29 4.215 -2.682 -2.479 1.00 0.00 S ATOM 0 H CYS A 29 8.298 -2.372 -1.446 1.00 0.00 H new ATOM 0 HA CYS A 29 5.778 -3.132 0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.803 -1.152 -1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.539 -2.110 -2.773 1.00 0.00 H new ATOM 460 N LYS A 30 5.772 -5.482 -0.681 1.00 0.00 N ATOM 461 CA LYS A 30 5.717 -6.904 -1.138 1.00 0.00 C ATOM 462 C LYS A 30 4.420 -7.158 -1.922 1.00 0.00 C ATOM 463 O LYS A 30 3.868 -6.254 -2.521 1.00 0.00 O ATOM 464 CB LYS A 30 5.756 -7.734 0.150 1.00 0.00 C ATOM 465 CG LYS A 30 6.688 -8.934 -0.045 1.00 0.00 C ATOM 466 CD LYS A 30 6.393 -9.996 1.019 1.00 0.00 C ATOM 467 CE LYS A 30 7.391 -9.857 2.175 1.00 0.00 C ATOM 468 NZ LYS A 30 6.617 -9.247 3.296 1.00 0.00 N ATOM 0 H LYS A 30 5.318 -5.299 0.214 1.00 0.00 H new ATOM 0 HA LYS A 30 6.539 -7.161 -1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.105 -7.120 0.981 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.753 -8.076 0.405 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.551 -9.355 -1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.728 -8.614 0.025 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.374 -9.881 1.389 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.463 -10.992 0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.798 -10.827 2.461 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.235 -9.228 1.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.239 -9.123 4.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.247 -8.321 2.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.825 -9.871 3.551 1.00 0.00 H new ATOM 482 N PHE A 31 3.931 -8.379 -1.925 1.00 0.00 N ATOM 483 CA PHE A 31 2.668 -8.695 -2.673 1.00 0.00 C ATOM 484 C PHE A 31 1.559 -7.706 -2.295 1.00 0.00 C ATOM 485 O PHE A 31 0.996 -7.040 -3.143 1.00 0.00 O ATOM 486 CB PHE A 31 2.286 -10.117 -2.245 1.00 0.00 C ATOM 487 CG PHE A 31 3.283 -11.103 -2.810 1.00 0.00 C ATOM 488 CD1 PHE A 31 3.229 -11.458 -4.164 1.00 0.00 C ATOM 489 CD2 PHE A 31 4.265 -11.660 -1.980 1.00 0.00 C ATOM 490 CE1 PHE A 31 4.154 -12.370 -4.686 1.00 0.00 C ATOM 491 CE2 PHE A 31 5.190 -12.571 -2.503 1.00 0.00 C ATOM 492 CZ PHE A 31 5.135 -12.925 -3.856 1.00 0.00 C ATOM 0 H PHE A 31 4.353 -9.171 -1.441 1.00 0.00 H new ATOM 0 HA PHE A 31 2.806 -8.619 -3.752 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.267 -10.187 -1.157 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.283 -10.356 -2.598 1.00 0.00 H new ATOM 0 HD1 PHE A 31 2.474 -11.028 -4.805 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.308 -11.386 -0.936 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.111 -12.645 -5.729 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.946 -13.001 -1.863 1.00 0.00 H new ATOM 0 HZ PHE A 31 5.850 -13.627 -4.260 1.00 0.00 H new ATOM 502 N ASN A 32 1.252 -7.601 -1.026 1.00 0.00 N ATOM 503 CA ASN A 32 0.189 -6.649 -0.583 1.00 0.00 C ATOM 504 C ASN A 32 0.486 -6.132 0.833 1.00 0.00 C ATOM 505 O ASN A 32 -0.417 -5.831 1.593 1.00 0.00 O ATOM 506 CB ASN A 32 -1.105 -7.466 -0.601 1.00 0.00 C ATOM 507 CG ASN A 32 -2.284 -6.540 -0.905 1.00 0.00 C ATOM 508 OD1 ASN A 32 -2.971 -6.097 -0.006 1.00 0.00 O ATOM 509 ND2 ASN A 32 -2.546 -6.221 -2.144 1.00 0.00 N ATOM 0 H ASN A 32 1.693 -8.135 -0.277 1.00 0.00 H new ATOM 0 HA ASN A 32 0.127 -5.772 -1.228 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -1.042 -8.252 -1.354 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.252 -7.957 0.361 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.327 -5.600 -2.357 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -1.970 -6.593 -2.899 1.00 0.00 H new ATOM 516 N MET A 33 1.744 -6.025 1.190 1.00 0.00 N ATOM 517 CA MET A 33 2.105 -5.531 2.552 1.00 0.00 C ATOM 518 C MET A 33 3.444 -4.783 2.508 1.00 0.00 C ATOM 519 O MET A 33 4.441 -5.305 2.043 1.00 0.00 O ATOM 520 CB MET A 33 2.221 -6.793 3.413 1.00 0.00 C ATOM 521 CG MET A 33 2.572 -6.407 4.852 1.00 0.00 C ATOM 522 SD MET A 33 1.058 -6.001 5.757 1.00 0.00 S ATOM 523 CE MET A 33 1.646 -6.473 7.401 1.00 0.00 C ATOM 0 H MET A 33 2.537 -6.260 0.593 1.00 0.00 H new ATOM 0 HA MET A 33 1.367 -4.834 2.948 1.00 0.00 H new ATOM 0 HB2 MET A 33 1.282 -7.345 3.394 1.00 0.00 H new ATOM 0 HB3 MET A 33 2.987 -7.453 3.006 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.092 -7.229 5.343 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.250 -5.553 4.855 1.00 0.00 H new ATOM 0 HE1 MET A 33 0.856 -6.302 8.133 1.00 0.00 H new ATOM 0 HE2 MET A 33 1.918 -7.528 7.401 1.00 0.00 H new ATOM 0 HE3 MET A 33 2.518 -5.873 7.662 1.00 0.00 H new ATOM 533 N CYS A 34 3.472 -3.568 2.996 1.00 0.00 N ATOM 534 CA CYS A 34 4.744 -2.782 2.993 1.00 0.00 C ATOM 535 C CYS A 34 5.467 -2.956 4.334 1.00 0.00 C ATOM 536 O CYS A 34 4.982 -2.539 5.369 1.00 0.00 O ATOM 537 CB CYS A 34 4.316 -1.325 2.787 1.00 0.00 C ATOM 538 SG CYS A 34 5.174 -0.642 1.346 1.00 0.00 S ATOM 0 H CYS A 34 2.668 -3.086 3.397 1.00 0.00 H new ATOM 0 HA CYS A 34 5.434 -3.109 2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.237 -1.269 2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.549 -0.737 3.675 1.00 0.00 H new ATOM 543 N VAL A 35 6.621 -3.578 4.322 1.00 0.00 N ATOM 544 CA VAL A 35 7.379 -3.791 5.596 1.00 0.00 C ATOM 545 C VAL A 35 8.752 -3.113 5.515 1.00 0.00 C ATOM 546 O VAL A 35 9.329 -2.987 4.451 1.00 0.00 O ATOM 547 CB VAL A 35 7.533 -5.313 5.721 1.00 0.00 C ATOM 548 CG1 VAL A 35 8.307 -5.652 6.999 1.00 0.00 C ATOM 549 CG2 VAL A 35 6.146 -5.965 5.780 1.00 0.00 C ATOM 0 H VAL A 35 7.071 -3.948 3.485 1.00 0.00 H new ATOM 0 HA VAL A 35 6.866 -3.364 6.458 1.00 0.00 H new ATOM 0 HB VAL A 35 8.079 -5.690 4.856 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.414 -6.733 7.084 1.00 0.00 H new ATOM 0 HG12 VAL A 35 9.294 -5.192 6.959 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.764 -5.272 7.865 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.256 -7.046 5.869 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.601 -5.583 6.643 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.594 -5.730 4.870 1.00 0.00 H new ATOM 559 N LYS A 36 9.278 -2.675 6.633 1.00 0.00 N ATOM 560 CA LYS A 36 10.614 -2.002 6.625 1.00 0.00 C ATOM 561 C LYS A 36 11.729 -3.031 6.397 1.00 0.00 C ATOM 562 O LYS A 36 11.722 -4.105 6.969 1.00 0.00 O ATOM 563 CB LYS A 36 10.749 -1.360 8.008 1.00 0.00 C ATOM 564 CG LYS A 36 11.727 -0.184 7.933 1.00 0.00 C ATOM 565 CD LYS A 36 12.066 0.291 9.348 1.00 0.00 C ATOM 566 CE LYS A 36 12.482 1.766 9.312 1.00 0.00 C ATOM 567 NZ LYS A 36 13.481 1.914 10.409 1.00 0.00 N ATOM 0 H LYS A 36 8.840 -2.755 7.551 1.00 0.00 H new ATOM 0 HA LYS A 36 10.696 -1.265 5.826 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.776 -1.015 8.357 1.00 0.00 H new ATOM 0 HB3 LYS A 36 11.104 -2.096 8.729 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.636 -0.486 7.412 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.287 0.632 7.360 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.203 0.162 10.002 1.00 0.00 H new ATOM 0 HD3 LYS A 36 12.873 -0.314 9.762 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.914 2.030 8.347 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.625 2.421 9.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 13.812 2.899 10.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 13.040 1.662 11.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 14.289 1.284 10.230 1.00 0.00 H new ATOM 581 N VAL A 37 12.688 -2.704 5.564 1.00 0.00 N ATOM 582 CA VAL A 37 13.812 -3.657 5.293 1.00 0.00 C ATOM 583 C VAL A 37 14.762 -3.734 6.503 1.00 0.00 C ATOM 584 O VAL A 37 15.383 -4.770 6.675 1.00 0.00 O ATOM 585 CB VAL A 37 14.532 -3.090 4.057 1.00 0.00 C ATOM 586 CG1 VAL A 37 15.346 -1.848 4.438 1.00 0.00 C ATOM 587 CG2 VAL A 37 15.472 -4.152 3.478 1.00 0.00 C ATOM 588 OXT VAL A 37 14.848 -2.760 7.237 1.00 0.00 O ATOM 0 H VAL A 37 12.741 -1.819 5.060 1.00 0.00 H new ATOM 0 HA VAL A 37 13.456 -4.673 5.119 1.00 0.00 H new ATOM 0 HB VAL A 37 13.785 -2.812 3.313 1.00 0.00 H new ATOM 0 HG11 VAL A 37 15.850 -1.458 3.554 1.00 0.00 H new ATOM 0 HG12 VAL A 37 14.679 -1.086 4.842 1.00 0.00 H new ATOM 0 HG13 VAL A 37 16.088 -2.116 5.190 1.00 0.00 H new ATOM 0 HG21 VAL A 37 15.981 -3.749 2.603 1.00 0.00 H new ATOM 0 HG22 VAL A 37 16.210 -4.433 4.229 1.00 0.00 H new ATOM 0 HG23 VAL A 37 14.895 -5.030 3.189 1.00 0.00 H new