USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 448 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 142:sc= 1.35 USER MOD Set 1.2: A 61 SER OG : rot 180:sc= 1.03 USER MOD Set 2.1: A 1 GLY N :NH3+ -154:sc= -0.0172 (180deg=0) USER MOD Set 2.2: A 20 LYS NZ :NH3+ -144:sc= -0.0628 (180deg=0.758) USER MOD Single : A 2 LYS NZ :NH3+ -166:sc= -0.0305 (180deg=-0.243) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.22 K(o=0.22,f=-8.6!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.534 USER MOD Single : A 26 GLN : amide:sc= 0.645 K(o=0.65,f=-3.3!) USER MOD Single : A 35 GLN : amide:sc= -0.83 X(o=-0.83,f=-0.83) USER MOD Single : A 37 LYS NZ :NH3+ -114:sc= 1.17 (180deg=0.249) USER MOD Single : A 39 SER OG : rot -105:sc= 0.169 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl -172:sc= 0 (180deg=-0.109) USER MOD Single : A 60 GLN : amide:sc= 0.523 K(o=0.52,f=-0.2) USER MOD Single : A 67 TYR OH : rot 180:sc= -0.0409 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.495 -1.203 7.241 1.00 1.00 N ATOM 2 CA GLY A 1 -21.255 -0.312 6.380 1.00 1.00 C ATOM 3 C GLY A 1 -20.904 1.150 6.657 1.00 1.00 C ATOM 4 O GLY A 1 -20.260 1.459 7.659 1.00 1.00 O ATOM 0 H1 GLY A 1 -20.395 -2.130 6.780 1.00 1.00 H new ATOM 0 H2 GLY A 1 -19.552 -0.799 7.413 1.00 1.00 H new ATOM 0 H3 GLY A 1 -20.993 -1.319 8.147 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -21.050 -0.547 5.336 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -22.322 -0.470 6.539 1.00 1.00 H new ATOM 10 N LYS A 2 -21.342 2.012 5.751 1.00 1.00 N ATOM 11 CA LYS A 2 -20.939 3.408 5.791 1.00 1.00 C ATOM 12 C LYS A 2 -19.416 3.492 5.905 1.00 1.00 C ATOM 13 O LYS A 2 -18.891 4.293 6.678 1.00 1.00 O ATOM 14 CB LYS A 2 -21.681 4.149 6.905 1.00 1.00 C ATOM 15 CG LYS A 2 -23.192 4.141 6.657 1.00 1.00 C ATOM 16 CD LYS A 2 -23.886 3.099 7.536 1.00 1.00 C ATOM 17 CE LYS A 2 -25.388 3.053 7.249 1.00 1.00 C ATOM 18 NZ LYS A 2 -26.023 4.341 7.605 1.00 1.00 N ATOM 0 H LYS A 2 -21.971 1.771 4.985 1.00 1.00 H new ATOM 0 HA LYS A 2 -21.218 3.911 4.865 1.00 1.00 H new ATOM 0 HB2 LYS A 2 -21.464 3.681 7.865 1.00 1.00 H new ATOM 0 HB3 LYS A 2 -21.324 5.177 6.963 1.00 1.00 H new ATOM 0 HG2 LYS A 2 -23.603 5.129 6.864 1.00 1.00 H new ATOM 0 HG3 LYS A 2 -23.391 3.927 5.607 1.00 1.00 H new ATOM 0 HD2 LYS A 2 -23.448 2.117 7.357 1.00 1.00 H new ATOM 0 HD3 LYS A 2 -23.720 3.336 8.587 1.00 1.00 H new ATOM 0 HE2 LYS A 2 -25.556 2.837 6.194 1.00 1.00 H new ATOM 0 HE3 LYS A 2 -25.848 2.245 7.817 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 -27.056 4.223 7.632 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 -25.685 4.648 8.539 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 -25.775 5.058 6.894 1.00 1.00 H new ATOM 31 N GLU A 3 -18.749 2.654 5.125 1.00 1.00 N ATOM 32 CA GLU A 3 -17.334 2.402 5.335 1.00 1.00 C ATOM 33 C GLU A 3 -16.737 1.681 4.125 1.00 1.00 C ATOM 34 O GLU A 3 -17.412 0.881 3.480 1.00 1.00 O ATOM 35 CB GLU A 3 -17.104 1.602 6.619 1.00 1.00 C ATOM 36 CG GLU A 3 -15.610 1.410 6.885 1.00 1.00 C ATOM 37 CD GLU A 3 -15.380 0.621 8.177 1.00 1.00 C ATOM 38 OE1 GLU A 3 -15.783 -0.548 8.269 1.00 1.00 O ATOM 39 OE2 GLU A 3 -14.758 1.265 9.105 1.00 1.00 O ATOM 0 H GLU A 3 -19.163 2.141 4.347 1.00 1.00 H new ATOM 0 HA GLU A 3 -16.827 3.361 5.448 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -17.563 2.119 7.461 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -17.591 0.630 6.538 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -15.152 0.884 6.047 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -15.122 2.382 6.956 1.00 1.00 H new ATOM 46 N CYS A 4 -15.478 1.991 3.853 1.00 1.00 N ATOM 47 CA CYS A 4 -14.698 1.198 2.918 1.00 1.00 C ATOM 48 C CYS A 4 -13.351 0.877 3.568 1.00 1.00 C ATOM 49 O CYS A 4 -12.706 1.757 4.138 1.00 1.00 O ATOM 50 CB CYS A 4 -14.526 1.913 1.576 1.00 1.00 C ATOM 51 SG CYS A 4 -16.087 2.259 0.686 1.00 1.00 S ATOM 0 H CYS A 4 -14.979 2.780 4.263 1.00 1.00 H new ATOM 0 HA CYS A 4 -15.225 0.270 2.697 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -14.005 2.855 1.746 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -13.886 1.306 0.936 1.00 1.00 H new ATOM 56 N ASP A 5 -12.965 -0.386 3.463 1.00 1.00 N ATOM 57 CA ASP A 5 -11.628 -0.796 3.853 1.00 1.00 C ATOM 58 C ASP A 5 -10.661 -0.529 2.698 1.00 1.00 C ATOM 59 O ASP A 5 -9.447 -0.494 2.897 1.00 1.00 O ATOM 60 CB ASP A 5 -11.579 -2.291 4.173 1.00 1.00 C ATOM 61 CG ASP A 5 -12.225 -2.690 5.503 1.00 1.00 C ATOM 62 OD1 ASP A 5 -12.635 -1.704 6.226 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.330 -3.881 5.829 1.00 1.00 O ATOM 0 H ASP A 5 -13.556 -1.140 3.113 1.00 1.00 H new ATOM 0 HA ASP A 5 -11.348 -0.229 4.741 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.073 -2.836 3.369 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.537 -2.611 4.182 1.00 1.00 H new ATOM 68 N CYS A 6 -11.234 -0.348 1.518 1.00 1.00 N ATOM 69 CA CYS A 6 -10.442 -0.027 0.343 1.00 1.00 C ATOM 70 C CYS A 6 -10.765 1.408 -0.077 1.00 1.00 C ATOM 71 O CYS A 6 -11.729 1.998 0.407 1.00 1.00 O ATOM 72 CB CYS A 6 -10.686 -1.022 -0.793 1.00 1.00 C ATOM 73 SG CYS A 6 -10.276 -2.760 -0.392 1.00 1.00 S ATOM 0 H CYS A 6 -12.238 -0.417 1.350 1.00 1.00 H new ATOM 0 HA CYS A 6 -9.382 -0.104 0.584 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -11.735 -0.969 -1.085 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -10.099 -0.715 -1.658 1.00 1.00 H new ATOM 78 N SER A 7 -9.941 1.929 -0.975 1.00 1.00 N ATOM 79 CA SER A 7 -10.227 3.207 -1.602 1.00 1.00 C ATOM 80 C SER A 7 -11.094 2.999 -2.846 1.00 1.00 C ATOM 81 O SER A 7 -11.838 3.893 -3.245 1.00 1.00 O ATOM 82 CB SER A 7 -8.936 3.941 -1.972 1.00 1.00 C ATOM 83 OG SER A 7 -7.998 3.943 -0.900 1.00 1.00 O ATOM 0 H SER A 7 -9.074 1.488 -1.283 1.00 1.00 H new ATOM 0 HA SER A 7 -10.772 3.823 -0.887 1.00 1.00 H new ATOM 0 HB2 SER A 7 -8.487 3.468 -2.845 1.00 1.00 H new ATOM 0 HB3 SER A 7 -9.170 4.968 -2.251 1.00 1.00 H new ATOM 0 HG SER A 7 -7.187 4.419 -1.176 1.00 1.00 H new ATOM 89 N SER A 8 -10.968 1.813 -3.422 1.00 1.00 N ATOM 90 CA SER A 8 -11.641 1.516 -4.676 1.00 1.00 C ATOM 91 C SER A 8 -12.536 0.286 -4.512 1.00 1.00 C ATOM 92 O SER A 8 -12.237 -0.602 -3.715 1.00 1.00 O ATOM 93 CB SER A 8 -10.630 1.289 -5.802 1.00 1.00 C ATOM 94 OG SER A 8 -9.900 2.473 -6.111 1.00 1.00 O ATOM 0 H SER A 8 -10.411 1.047 -3.045 1.00 1.00 H new ATOM 0 HA SER A 8 -12.258 2.373 -4.944 1.00 1.00 H new ATOM 0 HB2 SER A 8 -9.936 0.500 -5.512 1.00 1.00 H new ATOM 0 HB3 SER A 8 -11.152 0.942 -6.694 1.00 1.00 H new ATOM 0 HG SER A 8 -9.264 2.286 -6.833 1.00 1.00 H new ATOM 100 N PRO A 9 -13.646 0.275 -5.298 1.00 1.00 N ATOM 101 CA PRO A 9 -14.504 -0.896 -5.364 1.00 1.00 C ATOM 102 C PRO A 9 -13.857 -2.002 -6.201 1.00 1.00 C ATOM 103 O PRO A 9 -14.136 -3.183 -5.997 1.00 1.00 O ATOM 104 CB PRO A 9 -15.811 -0.393 -5.953 1.00 1.00 C ATOM 105 CG PRO A 9 -15.484 0.932 -6.624 1.00 1.00 C ATOM 106 CD PRO A 9 -14.112 1.373 -6.141 1.00 1.00 C ATOM 0 HA PRO A 9 -14.672 -1.351 -4.388 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.215 -1.106 -6.672 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.564 -0.262 -5.176 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -15.490 0.822 -7.708 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -16.235 1.681 -6.375 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -13.434 1.546 -6.977 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -14.170 2.306 -5.580 1.00 1.00 H new ATOM 114 N GLU A 10 -13.006 -1.581 -7.125 1.00 1.00 N ATOM 115 CA GLU A 10 -12.347 -2.518 -8.017 1.00 1.00 C ATOM 116 C GLU A 10 -11.185 -3.208 -7.297 1.00 1.00 C ATOM 117 O GLU A 10 -10.648 -4.200 -7.787 1.00 1.00 O ATOM 118 CB GLU A 10 -11.863 -1.817 -9.289 1.00 1.00 C ATOM 119 CG GLU A 10 -13.045 -1.301 -10.112 1.00 1.00 C ATOM 120 CD GLU A 10 -12.562 -0.594 -11.381 1.00 1.00 C ATOM 121 OE1 GLU A 10 -12.231 0.600 -11.337 1.00 1.00 O ATOM 122 OE2 GLU A 10 -12.536 -1.332 -12.439 1.00 1.00 O ATOM 0 H GLU A 10 -12.758 -0.603 -7.275 1.00 1.00 H new ATOM 0 HA GLU A 10 -13.070 -3.278 -8.312 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -11.209 -0.986 -9.025 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -11.272 -2.510 -9.888 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -13.697 -2.133 -10.380 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -13.638 -0.612 -9.511 1.00 1.00 H new ATOM 129 N ASN A 11 -10.832 -2.655 -6.146 1.00 1.00 N ATOM 130 CA ASN A 11 -9.818 -3.265 -5.304 1.00 1.00 C ATOM 131 C ASN A 11 -10.234 -4.699 -4.968 1.00 1.00 C ATOM 132 O ASN A 11 -11.262 -4.919 -4.331 1.00 1.00 O ATOM 133 CB ASN A 11 -9.661 -2.498 -3.988 1.00 1.00 C ATOM 134 CG ASN A 11 -8.380 -2.912 -3.262 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.036 -4.078 -3.172 1.00 1.00 O ATOM 136 ND2 ASN A 11 -7.695 -1.893 -2.750 1.00 1.00 N ATOM 0 H ASN A 11 -11.230 -1.791 -5.777 1.00 1.00 H new ATOM 0 HA ASN A 11 -8.873 -3.248 -5.848 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -9.640 -1.427 -4.188 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.523 -2.686 -3.348 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -6.825 -2.065 -2.246 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -8.040 -0.939 -2.862 1.00 1.00 H new ATOM 143 N PRO A 12 -9.389 -5.663 -5.424 1.00 1.00 N ATOM 144 CA PRO A 12 -9.741 -7.069 -5.332 1.00 1.00 C ATOM 145 C PRO A 12 -9.600 -7.577 -3.896 1.00 1.00 C ATOM 146 O PRO A 12 -10.001 -8.699 -3.588 1.00 1.00 O ATOM 147 CB PRO A 12 -8.808 -7.772 -6.304 1.00 1.00 C ATOM 148 CG PRO A 12 -7.663 -6.805 -6.557 1.00 1.00 C ATOM 149 CD PRO A 12 -8.083 -5.440 -6.036 1.00 1.00 C ATOM 0 HA PRO A 12 -10.783 -7.259 -5.591 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -8.442 -8.709 -5.885 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -9.324 -8.018 -7.232 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -6.758 -7.144 -6.053 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -7.435 -6.754 -7.622 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.366 -5.055 -5.311 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -8.143 -4.710 -6.843 1.00 1.00 H new ATOM 157 N CYS A 13 -9.029 -6.727 -3.054 1.00 1.00 N ATOM 158 CA CYS A 13 -8.988 -7.000 -1.629 1.00 1.00 C ATOM 159 C CYS A 13 -10.408 -6.873 -1.074 1.00 1.00 C ATOM 160 O CYS A 13 -10.760 -7.537 -0.100 1.00 1.00 O ATOM 161 CB CYS A 13 -8.007 -6.075 -0.904 1.00 1.00 C ATOM 162 SG CYS A 13 -6.321 -6.038 -1.613 1.00 1.00 S ATOM 0 H CYS A 13 -8.591 -5.849 -3.333 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.623 -8.013 -1.461 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.411 -5.063 -0.911 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -7.941 -6.385 0.139 1.00 1.00 H new ATOM 167 N CYS A 14 -11.186 -6.014 -1.717 1.00 1.00 N ATOM 168 CA CYS A 14 -12.541 -5.749 -1.266 1.00 1.00 C ATOM 169 C CYS A 14 -13.513 -6.368 -2.273 1.00 1.00 C ATOM 170 O CYS A 14 -13.163 -6.567 -3.436 1.00 1.00 O ATOM 171 CB CYS A 14 -12.791 -4.252 -1.077 1.00 1.00 C ATOM 172 SG CYS A 14 -11.974 -3.514 0.385 1.00 1.00 S ATOM 0 H CYS A 14 -10.903 -5.493 -2.547 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.697 -6.203 -0.287 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.451 -3.726 -1.969 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -13.865 -4.085 -0.998 1.00 1.00 H new ATOM 177 N ASP A 15 -14.712 -6.654 -1.791 1.00 1.00 N ATOM 178 CA ASP A 15 -15.861 -6.784 -2.671 1.00 1.00 C ATOM 179 C ASP A 15 -16.423 -5.395 -2.978 1.00 1.00 C ATOM 180 O ASP A 15 -16.395 -4.508 -2.126 1.00 1.00 O ATOM 181 CB ASP A 15 -16.970 -7.607 -2.012 1.00 1.00 C ATOM 182 CG ASP A 15 -18.040 -8.135 -2.969 1.00 1.00 C ATOM 183 OD1 ASP A 15 -18.904 -7.379 -3.440 1.00 1.00 O ATOM 184 OD2 ASP A 15 -17.963 -9.395 -3.233 1.00 1.00 O ATOM 0 H ASP A 15 -14.914 -6.800 -0.802 1.00 1.00 H new ATOM 0 HA ASP A 15 -15.532 -7.285 -3.582 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -16.516 -8.453 -1.496 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.454 -6.993 -1.252 1.00 1.00 H new ATOM 189 N ALA A 16 -16.920 -5.249 -4.197 1.00 1.00 N ATOM 190 CA ALA A 16 -17.384 -3.954 -4.666 1.00 1.00 C ATOM 191 C ALA A 16 -18.655 -3.567 -3.906 1.00 1.00 C ATOM 192 O ALA A 16 -18.891 -2.389 -3.644 1.00 1.00 O ATOM 193 CB ALA A 16 -17.603 -4.008 -6.179 1.00 1.00 C ATOM 0 H ALA A 16 -17.012 -6.006 -4.875 1.00 1.00 H new ATOM 0 HA ALA A 16 -16.637 -3.185 -4.472 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -17.951 -3.037 -6.531 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -16.665 -4.258 -6.674 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -18.350 -4.767 -6.412 1.00 1.00 H new ATOM 199 N ALA A 17 -19.440 -4.581 -3.575 1.00 1.00 N ATOM 200 CA ALA A 17 -20.753 -4.354 -2.995 1.00 1.00 C ATOM 201 C ALA A 17 -20.590 -3.823 -1.569 1.00 1.00 C ATOM 202 O ALA A 17 -21.251 -2.860 -1.183 1.00 1.00 O ATOM 203 CB ALA A 17 -21.565 -5.649 -3.046 1.00 1.00 C ATOM 0 H ALA A 17 -19.192 -5.563 -3.697 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.301 -3.604 -3.566 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.550 -5.478 -2.611 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -21.677 -5.968 -4.082 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -21.048 -6.425 -2.481 1.00 1.00 H new ATOM 209 N THR A 18 -19.708 -4.475 -0.826 1.00 1.00 N ATOM 210 CA THR A 18 -19.534 -4.155 0.581 1.00 1.00 C ATOM 211 C THR A 18 -18.477 -3.061 0.752 1.00 1.00 C ATOM 212 O THR A 18 -18.484 -2.338 1.747 1.00 1.00 O ATOM 213 CB THR A 18 -19.193 -5.450 1.321 1.00 1.00 C ATOM 214 OG1 THR A 18 -17.975 -5.882 0.720 1.00 1.00 O ATOM 215 CG2 THR A 18 -20.181 -6.577 1.014 1.00 1.00 C ATOM 0 H THR A 18 -19.106 -5.223 -1.171 1.00 1.00 H new ATOM 0 HA THR A 18 -20.450 -3.749 1.011 1.00 1.00 H new ATOM 0 HB THR A 18 -19.179 -5.262 2.395 1.00 1.00 H new ATOM 0 HG1 THR A 18 -17.680 -6.716 1.141 1.00 1.00 H new ATOM 0 HG21 THR A 18 -19.893 -7.473 1.564 1.00 1.00 H new ATOM 0 HG22 THR A 18 -21.184 -6.273 1.314 1.00 1.00 H new ATOM 0 HG23 THR A 18 -20.171 -6.789 -0.055 1.00 1.00 H new ATOM 223 N CYS A 19 -17.596 -2.975 -0.234 1.00 1.00 N ATOM 224 CA CYS A 19 -16.506 -2.016 -0.181 1.00 1.00 C ATOM 225 C CYS A 19 -15.519 -2.470 0.896 1.00 1.00 C ATOM 226 O CYS A 19 -14.784 -1.656 1.452 1.00 1.00 O ATOM 227 CB CYS A 19 -17.014 -0.596 0.074 1.00 1.00 C ATOM 228 SG CYS A 19 -16.031 0.726 -0.725 1.00 1.00 S ATOM 0 H CYS A 19 -17.615 -3.554 -1.074 1.00 1.00 H new ATOM 0 HA CYS A 19 -16.000 -1.983 -1.146 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -18.044 -0.525 -0.276 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.030 -0.418 1.149 1.00 1.00 H new ATOM 233 N LYS A 20 -15.533 -3.769 1.157 1.00 1.00 N ATOM 234 CA LYS A 20 -14.986 -4.288 2.399 1.00 1.00 C ATOM 235 C LYS A 20 -14.252 -5.601 2.118 1.00 1.00 C ATOM 236 O LYS A 20 -14.568 -6.298 1.155 1.00 1.00 O ATOM 237 CB LYS A 20 -16.082 -4.412 3.458 1.00 1.00 C ATOM 238 CG LYS A 20 -15.618 -3.835 4.798 1.00 1.00 C ATOM 239 CD LYS A 20 -15.979 -2.353 4.911 1.00 1.00 C ATOM 240 CE LYS A 20 -17.449 -2.173 5.294 1.00 1.00 C ATOM 241 NZ LYS A 20 -17.618 -2.277 6.760 1.00 1.00 N ATOM 0 H LYS A 20 -15.914 -4.477 0.530 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.254 -3.594 2.812 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -16.977 -3.888 3.123 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -16.354 -5.460 3.584 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -16.079 -4.389 5.616 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -14.540 -3.959 4.898 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -15.344 -1.877 5.658 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -15.783 -1.854 3.962 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -17.805 -1.202 4.949 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -18.056 -2.930 4.797 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -18.520 -2.749 6.973 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -16.834 -2.830 7.161 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -17.619 -1.325 7.178 1.00 1.00 H new ATOM 254 N LEU A 21 -13.287 -5.897 2.975 1.00 1.00 N ATOM 255 CA LEU A 21 -12.368 -6.995 2.718 1.00 1.00 C ATOM 256 C LEU A 21 -13.154 -8.306 2.649 1.00 1.00 C ATOM 257 O LEU A 21 -13.883 -8.645 3.579 1.00 1.00 O ATOM 258 CB LEU A 21 -11.243 -7.005 3.754 1.00 1.00 C ATOM 259 CG LEU A 21 -10.405 -5.729 3.847 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.734 -5.612 5.217 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.390 -5.655 2.704 1.00 1.00 C ATOM 0 H LEU A 21 -13.120 -5.397 3.848 1.00 1.00 H new ATOM 0 HA LEU A 21 -11.879 -6.865 1.753 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.680 -7.201 4.733 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.577 -7.838 3.529 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.073 -4.874 3.741 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.144 -4.696 5.256 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.497 -5.586 5.995 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.082 -6.470 5.377 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.807 -4.738 2.794 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.723 -6.515 2.754 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -9.916 -5.658 1.749 1.00 1.00 H new ATOM 273 N ARG A 22 -12.976 -9.007 1.539 1.00 1.00 N ATOM 274 CA ARG A 22 -13.404 -10.393 1.453 1.00 1.00 C ATOM 275 C ARG A 22 -12.436 -11.296 2.222 1.00 1.00 C ATOM 276 O ARG A 22 -12.834 -11.974 3.167 1.00 1.00 O ATOM 277 CB ARG A 22 -13.476 -10.858 -0.003 1.00 1.00 C ATOM 278 CG ARG A 22 -14.284 -9.874 -0.853 1.00 1.00 C ATOM 279 CD ARG A 22 -13.600 -9.624 -2.199 1.00 1.00 C ATOM 280 NE ARG A 22 -13.268 -10.913 -2.845 1.00 1.00 N ATOM 281 CZ ARG A 22 -14.158 -11.673 -3.518 1.00 1.00 C ATOM 282 NH1 ARG A 22 -15.445 -11.285 -3.629 1.00 1.00 N ATOM 283 NH2 ARG A 22 -13.749 -12.803 -4.065 1.00 1.00 N ATOM 0 H ARG A 22 -12.541 -8.641 0.692 1.00 1.00 H new ATOM 0 HA ARG A 22 -14.399 -10.461 1.894 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -12.469 -10.953 -0.409 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -13.933 -11.846 -0.051 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -15.287 -10.268 -1.018 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -14.396 -8.931 -0.317 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -14.255 -9.041 -2.847 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -12.693 -9.037 -2.052 1.00 1.00 H new ATOM 0 HE ARG A 22 -12.307 -11.248 -2.778 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -15.753 -10.411 -3.203 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -16.110 -11.866 -4.139 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -12.774 -13.089 -3.975 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -14.408 -13.390 -4.577 1.00 1.00 H new ATOM 296 N PRO A 23 -11.152 -11.273 1.776 1.00 1.00 N ATOM 297 CA PRO A 23 -10.270 -12.410 1.977 1.00 1.00 C ATOM 298 C PRO A 23 -9.799 -12.487 3.431 1.00 1.00 C ATOM 299 O PRO A 23 -10.282 -11.744 4.284 1.00 1.00 O ATOM 300 CB PRO A 23 -9.129 -12.201 0.995 1.00 1.00 C ATOM 301 CG PRO A 23 -9.172 -10.731 0.610 1.00 1.00 C ATOM 302 CD PRO A 23 -10.508 -10.169 1.069 1.00 1.00 C ATOM 0 HA PRO A 23 -10.765 -13.364 1.795 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -8.172 -12.458 1.449 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -9.247 -12.838 0.118 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -8.349 -10.190 1.077 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -9.059 -10.615 -0.468 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -10.372 -9.307 1.722 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -11.109 -9.836 0.223 1.00 1.00 H new ATOM 310 N GLY A 24 -8.864 -13.396 3.670 1.00 1.00 N ATOM 311 CA GLY A 24 -8.059 -13.340 4.877 1.00 1.00 C ATOM 312 C GLY A 24 -6.995 -12.245 4.777 1.00 1.00 C ATOM 313 O GLY A 24 -5.800 -12.535 4.752 1.00 1.00 O ATOM 0 H GLY A 24 -8.647 -14.175 3.048 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -8.701 -13.151 5.738 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -7.579 -14.304 5.043 1.00 1.00 H new ATOM 317 N ALA A 25 -7.469 -11.009 4.721 1.00 1.00 N ATOM 318 CA ALA A 25 -6.593 -9.883 4.445 1.00 1.00 C ATOM 319 C ALA A 25 -6.559 -8.958 5.663 1.00 1.00 C ATOM 320 O ALA A 25 -7.376 -9.094 6.573 1.00 1.00 O ATOM 321 CB ALA A 25 -7.067 -9.165 3.181 1.00 1.00 C ATOM 0 H ALA A 25 -8.449 -10.763 4.862 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.574 -10.225 4.263 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.410 -8.320 2.974 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.044 -9.857 2.339 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.085 -8.805 3.327 1.00 1.00 H new ATOM 327 N GLN A 26 -5.606 -8.037 5.642 1.00 1.00 N ATOM 328 CA GLN A 26 -5.515 -7.029 6.683 1.00 1.00 C ATOM 329 C GLN A 26 -6.087 -5.700 6.186 1.00 1.00 C ATOM 330 O GLN A 26 -6.946 -5.108 6.838 1.00 1.00 O ATOM 331 CB GLN A 26 -4.071 -6.861 7.159 1.00 1.00 C ATOM 332 CG GLN A 26 -3.528 -8.168 7.740 1.00 1.00 C ATOM 333 CD GLN A 26 -2.058 -8.023 8.138 1.00 1.00 C ATOM 334 OE1 GLN A 26 -1.158 -8.063 7.314 1.00 1.00 O ATOM 335 NE2 GLN A 26 -1.864 -7.854 9.442 1.00 1.00 N ATOM 0 H GLN A 26 -4.890 -7.969 4.919 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.107 -7.361 7.536 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.445 -6.542 6.326 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.022 -6.076 7.914 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.117 -8.455 8.611 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -3.633 -8.967 7.006 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -2.662 -7.830 10.077 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -0.918 -7.748 9.807 1.00 1.00 H new ATOM 344 N CYS A 27 -5.588 -5.270 5.038 1.00 1.00 N ATOM 345 CA CYS A 27 -5.910 -3.947 4.531 1.00 1.00 C ATOM 346 C CYS A 27 -6.233 -4.070 3.040 1.00 1.00 C ATOM 347 O CYS A 27 -6.105 -5.147 2.460 1.00 1.00 O ATOM 348 CB CYS A 27 -4.777 -2.951 4.789 1.00 1.00 C ATOM 349 SG CYS A 27 -3.121 -3.516 4.254 1.00 1.00 S ATOM 0 H CYS A 27 -4.963 -5.814 4.444 1.00 1.00 H new ATOM 0 HA CYS A 27 -6.779 -3.554 5.059 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -5.010 -2.017 4.277 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -4.743 -2.730 5.856 1.00 1.00 H new ATOM 354 N GLY A 28 -6.646 -2.951 2.463 1.00 1.00 N ATOM 355 CA GLY A 28 -6.944 -2.909 1.041 1.00 1.00 C ATOM 356 C GLY A 28 -5.992 -1.959 0.310 1.00 1.00 C ATOM 357 O GLY A 28 -5.427 -2.316 -0.724 1.00 1.00 O ATOM 0 H GLY A 28 -6.781 -2.067 2.954 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.860 -3.910 0.618 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -7.974 -2.585 0.891 1.00 1.00 H new ATOM 361 N GLU A 29 -5.843 -0.770 0.874 1.00 1.00 N ATOM 362 CA GLU A 29 -5.048 0.266 0.236 1.00 1.00 C ATOM 363 C GLU A 29 -4.044 0.853 1.231 1.00 1.00 C ATOM 364 O GLU A 29 -4.141 0.609 2.433 1.00 1.00 O ATOM 365 CB GLU A 29 -5.943 1.360 -0.348 1.00 1.00 C ATOM 366 CG GLU A 29 -6.069 1.213 -1.867 1.00 1.00 C ATOM 367 CD GLU A 29 -4.871 1.846 -2.580 1.00 1.00 C ATOM 368 OE1 GLU A 29 -3.884 2.213 -1.925 1.00 1.00 O ATOM 369 OE2 GLU A 29 -4.992 1.950 -3.859 1.00 1.00 O ATOM 0 H GLU A 29 -6.259 -0.501 1.765 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.493 -0.184 -0.588 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.931 1.309 0.109 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.530 2.340 -0.107 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -6.137 0.157 -2.130 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -6.991 1.686 -2.207 1.00 1.00 H new ATOM 376 N GLY A 30 -3.103 1.614 0.694 1.00 1.00 N ATOM 377 CA GLY A 30 -2.017 2.143 1.501 1.00 1.00 C ATOM 378 C GLY A 30 -0.658 1.770 0.906 1.00 1.00 C ATOM 379 O GLY A 30 -0.506 0.698 0.321 1.00 1.00 O ATOM 0 H GLY A 30 -3.070 1.877 -0.291 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -2.103 3.228 1.567 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -2.092 1.755 2.517 1.00 1.00 H new ATOM 383 N LEU A 31 0.295 2.674 1.075 1.00 1.00 N ATOM 384 CA LEU A 31 1.616 2.485 0.499 1.00 1.00 C ATOM 385 C LEU A 31 2.234 1.203 1.060 1.00 1.00 C ATOM 386 O LEU A 31 2.955 0.497 0.355 1.00 1.00 O ATOM 387 CB LEU A 31 2.478 3.731 0.718 1.00 1.00 C ATOM 388 CG LEU A 31 2.022 4.998 -0.008 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.624 6.246 0.640 1.00 1.00 C ATOM 390 CD2 LEU A 31 2.338 4.918 -1.502 1.00 1.00 C ATOM 0 H LEU A 31 0.179 3.539 1.602 1.00 1.00 H new ATOM 0 HA LEU A 31 1.547 2.359 -0.581 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.513 3.941 1.787 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.497 3.503 0.405 1.00 1.00 H new ATOM 0 HG LEU A 31 0.939 5.076 0.087 1.00 1.00 H new ATOM 0 HD11 LEU A 31 2.285 7.133 0.105 1.00 1.00 H new ATOM 0 HD12 LEU A 31 2.305 6.305 1.681 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.712 6.190 0.596 1.00 1.00 H new ATOM 0 HD21 LEU A 31 2.003 5.831 -1.994 1.00 1.00 H new ATOM 0 HD22 LEU A 31 3.413 4.804 -1.641 1.00 1.00 H new ATOM 0 HD23 LEU A 31 1.823 4.062 -1.937 1.00 1.00 H new ATOM 402 N CYS A 32 1.929 0.940 2.322 1.00 1.00 N ATOM 403 CA CYS A 32 2.580 -0.143 3.039 1.00 1.00 C ATOM 404 C CYS A 32 1.670 -1.372 2.982 1.00 1.00 C ATOM 405 O CYS A 32 2.010 -2.426 3.519 1.00 1.00 O ATOM 406 CB CYS A 32 2.916 0.253 4.479 1.00 1.00 C ATOM 407 SG CYS A 32 3.829 -1.016 5.431 1.00 1.00 S ATOM 0 H CYS A 32 1.240 1.458 2.867 1.00 1.00 H new ATOM 0 HA CYS A 32 3.533 -0.376 2.564 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.507 1.168 4.461 1.00 1.00 H new ATOM 0 HB3 CYS A 32 1.989 0.483 5.003 1.00 1.00 H new ATOM 412 N CYS A 33 0.532 -1.195 2.329 1.00 1.00 N ATOM 413 CA CYS A 33 -0.414 -2.287 2.166 1.00 1.00 C ATOM 414 C CYS A 33 -0.047 -3.054 0.893 1.00 1.00 C ATOM 415 O CYS A 33 -0.417 -2.651 -0.208 1.00 1.00 O ATOM 416 CB CYS A 33 -1.859 -1.783 2.131 1.00 1.00 C ATOM 417 SG CYS A 33 -3.131 -3.092 2.246 1.00 1.00 S ATOM 0 H CYS A 33 0.243 -0.313 1.906 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.352 -2.956 3.024 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -2.004 -1.082 2.953 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.013 -1.227 1.206 1.00 1.00 H new ATOM 422 N GLU A 34 0.677 -4.146 1.089 1.00 1.00 N ATOM 423 CA GLU A 34 1.030 -5.017 -0.020 1.00 1.00 C ATOM 424 C GLU A 34 0.301 -6.357 0.106 1.00 1.00 C ATOM 425 O GLU A 34 0.295 -6.967 1.174 1.00 1.00 O ATOM 426 CB GLU A 34 2.544 -5.222 -0.095 1.00 1.00 C ATOM 427 CG GLU A 34 3.206 -4.118 -0.922 1.00 1.00 C ATOM 428 CD GLU A 34 3.035 -2.754 -0.251 1.00 1.00 C ATOM 429 OE1 GLU A 34 3.523 -2.549 0.870 1.00 1.00 O ATOM 430 OE2 GLU A 34 2.370 -1.888 -0.937 1.00 1.00 O ATOM 0 H GLU A 34 1.029 -4.448 1.998 1.00 1.00 H new ATOM 0 HA GLU A 34 0.715 -4.539 -0.947 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.964 -5.229 0.911 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.762 -6.194 -0.538 1.00 1.00 H new ATOM 0 HG2 GLU A 34 4.267 -4.337 -1.044 1.00 1.00 H new ATOM 0 HG3 GLU A 34 2.768 -4.094 -1.920 1.00 1.00 H new ATOM 437 N GLN A 35 -0.296 -6.775 -1.001 1.00 1.00 N ATOM 438 CA GLN A 35 -1.031 -8.029 -1.027 1.00 1.00 C ATOM 439 C GLN A 35 -2.158 -8.004 0.008 1.00 1.00 C ATOM 440 O GLN A 35 -2.460 -9.024 0.625 1.00 1.00 O ATOM 441 CB GLN A 35 -0.097 -9.217 -0.794 1.00 1.00 C ATOM 442 CG GLN A 35 -0.459 -10.387 -1.710 1.00 1.00 C ATOM 443 CD GLN A 35 -1.857 -10.921 -1.392 1.00 1.00 C ATOM 444 OE1 GLN A 35 -2.838 -10.586 -2.037 1.00 1.00 O ATOM 445 NE2 GLN A 35 -1.894 -11.766 -0.367 1.00 1.00 N ATOM 0 H GLN A 35 -0.286 -6.268 -1.886 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.475 -8.148 -2.015 1.00 1.00 H new ATOM 0 HB2 GLN A 35 0.934 -8.914 -0.975 1.00 1.00 H new ATOM 0 HB3 GLN A 35 -0.158 -9.533 0.247 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -0.417 -10.065 -2.751 1.00 1.00 H new ATOM 0 HG3 GLN A 35 0.274 -11.185 -1.593 1.00 1.00 H new ATOM 0 HE21 GLN A 35 -1.035 -12.004 0.129 1.00 1.00 H new ATOM 0 HE22 GLN A 35 -2.781 -12.177 -0.077 1.00 1.00 H new ATOM 454 N CYS A 36 -2.748 -6.829 0.167 1.00 1.00 N ATOM 455 CA CYS A 36 -3.877 -6.672 1.067 1.00 1.00 C ATOM 456 C CYS A 36 -3.387 -6.909 2.498 1.00 1.00 C ATOM 457 O CYS A 36 -4.183 -7.193 3.391 1.00 1.00 O ATOM 458 CB CYS A 36 -5.029 -7.609 0.697 1.00 1.00 C ATOM 459 SG CYS A 36 -5.391 -7.710 -1.095 1.00 1.00 S ATOM 0 H CYS A 36 -2.465 -5.975 -0.313 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.275 -5.661 0.982 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -4.797 -8.609 1.064 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -5.928 -7.279 1.217 1.00 1.00 H new ATOM 464 N LYS A 37 -2.080 -6.780 2.669 1.00 1.00 N ATOM 465 CA LYS A 37 -1.458 -7.095 3.945 1.00 1.00 C ATOM 466 C LYS A 37 -0.432 -6.014 4.289 1.00 1.00 C ATOM 467 O LYS A 37 -0.015 -5.251 3.419 1.00 1.00 O ATOM 468 CB LYS A 37 -0.877 -8.510 3.922 1.00 1.00 C ATOM 469 CG LYS A 37 -1.989 -9.560 3.963 1.00 1.00 C ATOM 470 CD LYS A 37 -1.422 -10.967 3.763 1.00 1.00 C ATOM 471 CE LYS A 37 -2.535 -12.017 3.791 1.00 1.00 C ATOM 472 NZ LYS A 37 -3.090 -12.147 5.157 1.00 1.00 N ATOM 0 H LYS A 37 -1.434 -6.462 1.946 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.201 -7.093 4.742 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.277 -8.646 3.022 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.211 -8.647 4.774 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -2.510 -9.506 4.919 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -2.724 -9.347 3.187 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -0.893 -11.018 2.811 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -0.693 -11.184 4.544 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -3.326 -11.736 3.096 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -2.145 -12.979 3.458 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -2.870 -13.092 5.533 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -2.669 -11.423 5.773 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -4.122 -12.018 5.126 1.00 1.00 H new ATOM 485 N PHE A 38 -0.054 -5.985 5.558 1.00 1.00 N ATOM 486 CA PHE A 38 0.931 -5.023 6.023 1.00 1.00 C ATOM 487 C PHE A 38 2.350 -5.487 5.690 1.00 1.00 C ATOM 488 O PHE A 38 2.803 -6.517 6.188 1.00 1.00 O ATOM 489 CB PHE A 38 0.781 -4.928 7.542 1.00 1.00 C ATOM 490 CG PHE A 38 -0.380 -4.040 7.999 1.00 1.00 C ATOM 491 CD1 PHE A 38 -1.651 -4.334 7.617 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.139 -2.958 8.786 1.00 1.00 C ATOM 493 CE1 PHE A 38 -2.728 -3.511 8.040 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.216 -2.135 9.210 1.00 1.00 C ATOM 495 CZ PHE A 38 -2.488 -2.428 8.828 1.00 1.00 C ATOM 0 H PHE A 38 -0.412 -6.612 6.279 1.00 1.00 H new ATOM 0 HA PHE A 38 0.769 -4.061 5.538 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.639 -5.930 7.946 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.708 -4.542 7.965 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -1.842 -5.194 6.992 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.871 -2.724 9.089 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -3.738 -3.745 7.736 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -1.025 -1.276 9.836 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.307 -1.802 9.150 1.00 1.00 H new ATOM 505 N SER A 39 3.013 -4.705 4.852 1.00 1.00 N ATOM 506 CA SER A 39 4.359 -5.041 4.420 1.00 1.00 C ATOM 507 C SER A 39 5.320 -4.982 5.609 1.00 1.00 C ATOM 508 O SER A 39 5.008 -4.379 6.635 1.00 1.00 O ATOM 509 CB SER A 39 4.832 -4.103 3.308 1.00 1.00 C ATOM 510 OG SER A 39 6.247 -3.931 3.320 1.00 1.00 O ATOM 0 H SER A 39 2.643 -3.839 4.460 1.00 1.00 H new ATOM 0 HA SER A 39 4.346 -6.055 4.021 1.00 1.00 H new ATOM 0 HB2 SER A 39 4.524 -4.502 2.342 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.348 -3.133 3.422 1.00 1.00 H new ATOM 0 HG SER A 39 6.466 -3.046 3.680 1.00 1.00 H new ATOM 516 N ARG A 40 6.470 -5.617 5.433 1.00 1.00 N ATOM 517 CA ARG A 40 7.334 -5.928 6.559 1.00 1.00 C ATOM 518 C ARG A 40 8.031 -4.661 7.058 1.00 1.00 C ATOM 519 O ARG A 40 8.432 -3.814 6.262 1.00 1.00 O ATOM 520 CB ARG A 40 8.390 -6.965 6.173 1.00 1.00 C ATOM 521 CG ARG A 40 9.082 -7.531 7.414 1.00 1.00 C ATOM 522 CD ARG A 40 10.230 -8.465 7.025 1.00 1.00 C ATOM 523 NE ARG A 40 10.904 -8.973 8.240 1.00 1.00 N ATOM 524 CZ ARG A 40 11.824 -8.276 8.942 1.00 1.00 C ATOM 525 NH1 ARG A 40 12.138 -7.010 8.593 1.00 1.00 N ATOM 526 NH2 ARG A 40 12.411 -8.851 9.975 1.00 1.00 N ATOM 0 H ARG A 40 6.823 -5.925 4.527 1.00 1.00 H new ATOM 0 HA ARG A 40 6.710 -6.340 7.352 1.00 1.00 H new ATOM 0 HB2 ARG A 40 7.922 -7.774 5.612 1.00 1.00 H new ATOM 0 HB3 ARG A 40 9.130 -6.508 5.516 1.00 1.00 H new ATOM 0 HG2 ARG A 40 9.465 -6.714 8.026 1.00 1.00 H new ATOM 0 HG3 ARG A 40 8.358 -8.073 8.023 1.00 1.00 H new ATOM 0 HD2 ARG A 40 9.848 -9.299 6.436 1.00 1.00 H new ATOM 0 HD3 ARG A 40 10.946 -7.933 6.398 1.00 1.00 H new ATOM 0 HE ARG A 40 10.659 -9.907 8.568 1.00 1.00 H new ATOM 0 HH11 ARG A 40 11.679 -6.573 7.794 1.00 1.00 H new ATOM 0 HH12 ARG A 40 12.834 -6.491 9.129 1.00 1.00 H new ATOM 0 HH21 ARG A 40 12.168 -9.808 10.232 1.00 1.00 H new ATOM 0 HH22 ARG A 40 13.108 -8.339 10.516 1.00 1.00 H new ATOM 539 N ALA A 41 8.154 -4.572 8.374 1.00 1.00 N ATOM 540 CA ALA A 41 8.870 -3.465 8.985 1.00 1.00 C ATOM 541 C ALA A 41 10.249 -3.335 8.335 1.00 1.00 C ATOM 542 O ALA A 41 11.011 -4.299 8.285 1.00 1.00 O ATOM 543 CB ALA A 41 8.958 -3.685 10.497 1.00 1.00 C ATOM 0 H ALA A 41 7.770 -5.248 9.034 1.00 1.00 H new ATOM 0 HA ALA A 41 8.338 -2.528 8.822 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.495 -2.854 10.955 1.00 1.00 H new ATOM 0 HB2 ALA A 41 7.953 -3.742 10.915 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.488 -4.616 10.699 1.00 1.00 H new ATOM 549 N GLY A 42 10.529 -2.132 7.852 1.00 1.00 N ATOM 550 CA GLY A 42 11.850 -1.824 7.333 1.00 1.00 C ATOM 551 C GLY A 42 11.872 -1.899 5.805 1.00 1.00 C ATOM 552 O GLY A 42 12.817 -1.436 5.169 1.00 1.00 O ATOM 0 H GLY A 42 9.863 -1.360 7.810 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.147 -0.826 7.656 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.578 -2.523 7.745 1.00 1.00 H new ATOM 556 N LYS A 43 10.816 -2.488 5.259 1.00 1.00 N ATOM 557 CA LYS A 43 10.708 -2.641 3.818 1.00 1.00 C ATOM 558 C LYS A 43 10.380 -1.285 3.189 1.00 1.00 C ATOM 559 O LYS A 43 9.670 -0.476 3.784 1.00 1.00 O ATOM 560 CB LYS A 43 9.701 -3.740 3.471 1.00 1.00 C ATOM 561 CG LYS A 43 9.776 -4.102 1.986 1.00 1.00 C ATOM 562 CD LYS A 43 9.006 -5.392 1.698 1.00 1.00 C ATOM 563 CE LYS A 43 9.870 -6.622 1.984 1.00 1.00 C ATOM 564 NZ LYS A 43 9.107 -7.864 1.728 1.00 1.00 N ATOM 0 H LYS A 43 10.029 -2.864 5.789 1.00 1.00 H new ATOM 0 HA LYS A 43 11.659 -2.967 3.396 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.900 -4.625 4.075 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.693 -3.406 3.717 1.00 1.00 H new ATOM 0 HG2 LYS A 43 9.366 -3.288 1.388 1.00 1.00 H new ATOM 0 HG3 LYS A 43 10.818 -4.222 1.689 1.00 1.00 H new ATOM 0 HD2 LYS A 43 8.105 -5.426 2.310 1.00 1.00 H new ATOM 0 HD3 LYS A 43 8.685 -5.403 0.656 1.00 1.00 H new ATOM 0 HE2 LYS A 43 10.762 -6.601 1.357 1.00 1.00 H new ATOM 0 HE3 LYS A 43 10.208 -6.603 3.020 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 9.709 -8.688 1.927 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 8.269 -7.890 2.344 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 8.806 -7.888 0.733 1.00 1.00 H new ATOM 577 N ILE A 44 10.913 -1.080 1.994 1.00 1.00 N ATOM 578 CA ILE A 44 10.783 0.206 1.328 1.00 1.00 C ATOM 579 C ILE A 44 9.340 0.387 0.853 1.00 1.00 C ATOM 580 O ILE A 44 8.832 -0.422 0.077 1.00 1.00 O ATOM 581 CB ILE A 44 11.820 0.337 0.210 1.00 1.00 C ATOM 582 CG1 ILE A 44 13.224 0.015 0.724 1.00 1.00 C ATOM 583 CG2 ILE A 44 11.752 1.720 -0.441 1.00 1.00 C ATOM 584 CD1 ILE A 44 13.498 0.720 2.053 1.00 1.00 C ATOM 0 H ILE A 44 11.435 -1.782 1.469 1.00 1.00 H new ATOM 0 HA ILE A 44 10.993 1.018 2.024 1.00 1.00 H new ATOM 0 HB ILE A 44 11.584 -0.395 -0.562 1.00 1.00 H new ATOM 0 HG12 ILE A 44 13.330 -1.062 0.852 1.00 1.00 H new ATOM 0 HG13 ILE A 44 13.965 0.323 -0.014 1.00 1.00 H new ATOM 0 HG21 ILE A 44 12.499 1.787 -1.232 1.00 1.00 H new ATOM 0 HG22 ILE A 44 10.760 1.874 -0.865 1.00 1.00 H new ATOM 0 HG23 ILE A 44 11.949 2.486 0.310 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.503 0.473 2.395 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.415 1.798 1.917 1.00 1.00 H new ATOM 0 HD13 ILE A 44 12.771 0.392 2.796 1.00 1.00 H new ATOM 596 N CYS A 45 8.720 1.451 1.339 1.00 1.00 N ATOM 597 CA CYS A 45 7.356 1.766 0.949 1.00 1.00 C ATOM 598 C CYS A 45 7.405 2.773 -0.202 1.00 1.00 C ATOM 599 O CYS A 45 6.553 2.750 -1.088 1.00 1.00 O ATOM 600 CB CYS A 45 6.537 2.289 2.130 1.00 1.00 C ATOM 601 SG CYS A 45 7.171 3.832 2.882 1.00 1.00 S ATOM 0 H CYS A 45 9.137 2.107 2.000 1.00 1.00 H new ATOM 0 HA CYS A 45 6.852 0.859 0.615 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.513 2.458 1.797 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.499 1.516 2.898 1.00 1.00 H new ATOM 606 N ARG A 46 8.411 3.633 -0.150 1.00 1.00 N ATOM 607 CA ARG A 46 8.456 4.785 -1.034 1.00 1.00 C ATOM 608 C ARG A 46 9.877 4.992 -1.565 1.00 1.00 C ATOM 609 O ARG A 46 10.850 4.657 -0.891 1.00 1.00 O ATOM 610 CB ARG A 46 8.000 6.053 -0.310 1.00 1.00 C ATOM 611 CG ARG A 46 7.321 7.024 -1.278 1.00 1.00 C ATOM 612 CD ARG A 46 6.522 8.086 -0.518 1.00 1.00 C ATOM 613 NE ARG A 46 7.440 8.956 0.250 1.00 1.00 N ATOM 614 CZ ARG A 46 7.071 9.677 1.330 1.00 1.00 C ATOM 615 NH1 ARG A 46 5.783 9.698 1.733 1.00 1.00 N ATOM 616 NH2 ARG A 46 7.990 10.360 1.987 1.00 1.00 N ATOM 0 H ARG A 46 9.201 3.555 0.490 1.00 1.00 H new ATOM 0 HA ARG A 46 7.778 4.591 -1.865 1.00 1.00 H new ATOM 0 HB2 ARG A 46 7.309 5.790 0.491 1.00 1.00 H new ATOM 0 HB3 ARG A 46 8.858 6.538 0.156 1.00 1.00 H new ATOM 0 HG2 ARG A 46 8.073 7.507 -1.902 1.00 1.00 H new ATOM 0 HG3 ARG A 46 6.658 6.474 -1.946 1.00 1.00 H new ATOM 0 HD2 ARG A 46 5.940 8.685 -1.218 1.00 1.00 H new ATOM 0 HD3 ARG A 46 5.813 7.606 0.157 1.00 1.00 H new ATOM 0 HE ARG A 46 8.411 9.015 -0.055 1.00 1.00 H new ATOM 0 HH11 ARG A 46 5.080 9.166 1.220 1.00 1.00 H new ATOM 0 HH12 ARG A 46 5.513 10.246 2.550 1.00 1.00 H new ATOM 0 HH21 ARG A 46 8.961 10.338 1.676 1.00 1.00 H new ATOM 0 HH22 ARG A 46 7.729 10.910 2.805 1.00 1.00 H new ATOM 629 N ILE A 47 9.950 5.543 -2.768 1.00 1.00 N ATOM 630 CA ILE A 47 11.232 5.908 -3.346 1.00 1.00 C ATOM 631 C ILE A 47 11.544 7.366 -3.005 1.00 1.00 C ATOM 632 O ILE A 47 10.690 8.239 -3.154 1.00 1.00 O ATOM 633 CB ILE A 47 11.247 5.612 -4.847 1.00 1.00 C ATOM 634 CG1 ILE A 47 10.877 4.153 -5.121 1.00 1.00 C ATOM 635 CG2 ILE A 47 12.594 5.988 -5.467 1.00 1.00 C ATOM 636 CD1 ILE A 47 12.047 3.220 -4.799 1.00 1.00 C ATOM 0 H ILE A 47 9.143 5.745 -3.358 1.00 1.00 H new ATOM 0 HA ILE A 47 12.029 5.302 -2.916 1.00 1.00 H new ATOM 0 HB ILE A 47 10.489 6.232 -5.325 1.00 1.00 H new ATOM 0 HG12 ILE A 47 10.010 3.875 -4.521 1.00 1.00 H new ATOM 0 HG13 ILE A 47 10.592 4.037 -6.167 1.00 1.00 H new ATOM 0 HG21 ILE A 47 12.578 5.767 -6.534 1.00 1.00 H new ATOM 0 HG22 ILE A 47 12.778 7.052 -5.319 1.00 1.00 H new ATOM 0 HG23 ILE A 47 13.387 5.413 -4.990 1.00 1.00 H new ATOM 0 HD11 ILE A 47 11.757 2.189 -5.003 1.00 1.00 H new ATOM 0 HD12 ILE A 47 12.904 3.485 -5.418 1.00 1.00 H new ATOM 0 HD13 ILE A 47 12.314 3.321 -3.747 1.00 1.00 H new ATOM 648 N PRO A 48 12.802 7.593 -2.541 1.00 1.00 N ATOM 649 CA PRO A 48 13.295 8.943 -2.338 1.00 1.00 C ATOM 650 C PRO A 48 13.630 9.611 -3.674 1.00 1.00 C ATOM 651 O PRO A 48 14.235 8.991 -4.547 1.00 1.00 O ATOM 652 CB PRO A 48 14.504 8.790 -1.431 1.00 1.00 C ATOM 653 CG PRO A 48 14.921 7.333 -1.536 1.00 1.00 C ATOM 654 CD PRO A 48 13.787 6.569 -2.198 1.00 1.00 C ATOM 0 HA PRO A 48 12.552 9.597 -1.881 1.00 1.00 H new ATOM 0 HB2 PRO A 48 15.313 9.451 -1.743 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.256 9.052 -0.402 1.00 1.00 H new ATOM 0 HG2 PRO A 48 15.836 7.239 -2.120 1.00 1.00 H new ATOM 0 HG3 PRO A 48 15.131 6.924 -0.548 1.00 1.00 H new ATOM 0 HD2 PRO A 48 14.132 6.038 -3.085 1.00 1.00 H new ATOM 0 HD3 PRO A 48 13.365 5.823 -1.524 1.00 1.00 H new ATOM 662 N ARG A 49 13.223 10.866 -3.791 1.00 1.00 N ATOM 663 CA ARG A 49 13.664 11.696 -4.898 1.00 1.00 C ATOM 664 C ARG A 49 15.051 12.276 -4.608 1.00 1.00 C ATOM 665 O ARG A 49 15.168 13.345 -4.013 1.00 1.00 O ATOM 666 CB ARG A 49 12.683 12.843 -5.152 1.00 1.00 C ATOM 667 CG ARG A 49 13.058 13.614 -6.419 1.00 1.00 C ATOM 668 CD ARG A 49 12.014 14.685 -6.739 1.00 1.00 C ATOM 669 NE ARG A 49 12.418 15.445 -7.942 1.00 1.00 N ATOM 670 CZ ARG A 49 13.326 16.445 -7.936 1.00 1.00 C ATOM 671 NH1 ARG A 49 13.957 16.790 -6.793 1.00 1.00 N ATOM 672 NH2 ARG A 49 13.588 17.080 -9.064 1.00 1.00 N ATOM 0 H ARG A 49 12.592 11.328 -3.137 1.00 1.00 H new ATOM 0 HA ARG A 49 13.708 11.066 -5.787 1.00 1.00 H new ATOM 0 HB2 ARG A 49 11.672 12.447 -5.249 1.00 1.00 H new ATOM 0 HB3 ARG A 49 12.680 13.520 -4.298 1.00 1.00 H new ATOM 0 HG2 ARG A 49 14.035 14.080 -6.289 1.00 1.00 H new ATOM 0 HG3 ARG A 49 13.144 12.923 -7.257 1.00 1.00 H new ATOM 0 HD2 ARG A 49 11.042 14.219 -6.903 1.00 1.00 H new ATOM 0 HD3 ARG A 49 11.904 15.362 -5.892 1.00 1.00 H new ATOM 0 HE ARG A 49 11.984 15.199 -8.831 1.00 1.00 H new ATOM 0 HH11 ARG A 49 13.749 16.294 -5.926 1.00 1.00 H new ATOM 0 HH12 ARG A 49 14.641 17.546 -6.797 1.00 1.00 H new ATOM 0 HH21 ARG A 49 13.107 16.813 -9.923 1.00 1.00 H new ATOM 0 HH22 ARG A 49 14.271 17.837 -9.076 1.00 1.00 H new ATOM 685 N GLY A 50 16.065 11.543 -5.043 1.00 1.00 N ATOM 686 CA GLY A 50 17.435 12.009 -4.911 1.00 1.00 C ATOM 687 C GLY A 50 17.882 11.993 -3.448 1.00 1.00 C ATOM 688 O GLY A 50 18.422 10.997 -2.971 1.00 1.00 O ATOM 0 H GLY A 50 15.966 10.630 -5.487 1.00 1.00 H new ATOM 0 HA2 GLY A 50 18.096 11.377 -5.504 1.00 1.00 H new ATOM 0 HA3 GLY A 50 17.519 13.020 -5.309 1.00 1.00 H new ATOM 692 N ASP A 51 17.638 13.109 -2.776 1.00 1.00 N ATOM 693 CA ASP A 51 18.419 13.460 -1.602 1.00 1.00 C ATOM 694 C ASP A 51 17.637 13.085 -0.342 1.00 1.00 C ATOM 695 O ASP A 51 18.098 13.322 0.773 1.00 1.00 O ATOM 696 CB ASP A 51 18.695 14.964 -1.556 1.00 1.00 C ATOM 697 CG ASP A 51 17.451 15.853 -1.615 1.00 1.00 C ATOM 698 OD1 ASP A 51 16.543 15.464 -2.444 1.00 1.00 O ATOM 699 OD2 ASP A 51 17.355 16.865 -0.905 1.00 1.00 O ATOM 0 H ASP A 51 16.911 13.781 -3.022 1.00 1.00 H new ATOM 0 HA ASP A 51 19.364 12.920 -1.652 1.00 1.00 H new ATOM 0 HB2 ASP A 51 19.241 15.190 -0.640 1.00 1.00 H new ATOM 0 HB3 ASP A 51 19.348 15.224 -2.389 1.00 1.00 H new ATOM 704 N MET A 52 16.466 12.504 -0.563 1.00 1.00 N ATOM 705 CA MET A 52 15.596 12.132 0.540 1.00 1.00 C ATOM 706 C MET A 52 15.962 10.750 1.085 1.00 1.00 C ATOM 707 O MET A 52 16.620 9.964 0.403 1.00 1.00 O ATOM 708 CB MET A 52 14.143 12.124 0.063 1.00 1.00 C ATOM 709 CG MET A 52 13.548 13.533 0.095 1.00 1.00 C ATOM 710 SD MET A 52 11.797 13.449 0.436 1.00 1.00 S ATOM 711 CE MET A 52 11.231 12.641 -1.051 1.00 1.00 C ATOM 0 H MET A 52 16.100 12.282 -1.489 1.00 1.00 H new ATOM 0 HA MET A 52 15.722 12.862 1.340 1.00 1.00 H new ATOM 0 HB2 MET A 52 14.091 11.726 -0.951 1.00 1.00 H new ATOM 0 HB3 MET A 52 13.552 11.461 0.696 1.00 1.00 H new ATOM 0 HG2 MET A 52 14.047 14.130 0.858 1.00 1.00 H new ATOM 0 HG3 MET A 52 13.717 14.030 -0.860 1.00 1.00 H new ATOM 0 HE1 MET A 52 10.141 12.636 -1.070 1.00 1.00 H new ATOM 0 HE2 MET A 52 11.607 13.177 -1.922 1.00 1.00 H new ATOM 0 HE3 MET A 52 11.599 11.615 -1.070 1.00 1.00 H new ATOM 721 N PRO A 53 15.510 10.488 2.340 1.00 1.00 N ATOM 722 CA PRO A 53 15.594 9.151 2.902 1.00 1.00 C ATOM 723 C PRO A 53 14.534 8.232 2.291 1.00 1.00 C ATOM 724 O PRO A 53 13.426 8.671 1.986 1.00 1.00 O ATOM 725 CB PRO A 53 15.420 9.343 4.400 1.00 1.00 C ATOM 726 CG PRO A 53 14.785 10.713 4.575 1.00 1.00 C ATOM 727 CD PRO A 53 14.907 11.454 3.254 1.00 1.00 C ATOM 0 HA PRO A 53 16.543 8.662 2.683 1.00 1.00 H new ATOM 0 HB2 PRO A 53 14.787 8.563 4.823 1.00 1.00 H new ATOM 0 HB3 PRO A 53 16.379 9.289 4.915 1.00 1.00 H new ATOM 0 HG2 PRO A 53 13.738 10.615 4.863 1.00 1.00 H new ATOM 0 HG3 PRO A 53 15.284 11.266 5.371 1.00 1.00 H new ATOM 0 HD2 PRO A 53 13.933 11.784 2.894 1.00 1.00 H new ATOM 0 HD3 PRO A 53 15.528 12.344 3.355 1.00 1.00 H new ATOM 735 N ASP A 54 14.911 6.972 2.130 1.00 1.00 N ATOM 736 CA ASP A 54 13.964 5.955 1.707 1.00 1.00 C ATOM 737 C ASP A 54 12.984 5.671 2.847 1.00 1.00 C ATOM 738 O ASP A 54 13.395 5.294 3.944 1.00 1.00 O ATOM 739 CB ASP A 54 14.677 4.646 1.361 1.00 1.00 C ATOM 740 CG ASP A 54 15.724 4.191 2.379 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.506 5.002 2.896 1.00 1.00 O ATOM 742 OD2 ASP A 54 15.717 2.928 2.641 1.00 1.00 O ATOM 0 H ASP A 54 15.860 6.632 2.285 1.00 1.00 H new ATOM 0 HA ASP A 54 13.444 6.327 0.824 1.00 1.00 H new ATOM 0 HB2 ASP A 54 13.930 3.860 1.255 1.00 1.00 H new ATOM 0 HB3 ASP A 54 15.161 4.759 0.391 1.00 1.00 H new ATOM 747 N ASP A 55 11.707 5.863 2.550 1.00 1.00 N ATOM 748 CA ASP A 55 10.673 5.713 3.559 1.00 1.00 C ATOM 749 C ASP A 55 10.345 4.229 3.732 1.00 1.00 C ATOM 750 O ASP A 55 10.302 3.481 2.756 1.00 1.00 O ATOM 751 CB ASP A 55 9.389 6.436 3.144 1.00 1.00 C ATOM 752 CG ASP A 55 8.334 6.562 4.244 1.00 1.00 C ATOM 753 OD1 ASP A 55 8.487 6.009 5.343 1.00 1.00 O ATOM 754 OD2 ASP A 55 7.305 7.276 3.933 1.00 1.00 O ATOM 0 H ASP A 55 11.365 6.121 1.624 1.00 1.00 H new ATOM 0 HA ASP A 55 11.045 6.143 4.489 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.649 7.435 2.795 1.00 1.00 H new ATOM 0 HB3 ASP A 55 8.949 5.907 2.298 1.00 1.00 H new ATOM 759 N ARG A 56 10.122 3.847 4.980 1.00 1.00 N ATOM 760 CA ARG A 56 10.111 2.438 5.341 1.00 1.00 C ATOM 761 C ARG A 56 8.823 2.092 6.090 1.00 1.00 C ATOM 762 O ARG A 56 8.276 2.927 6.810 1.00 1.00 O ATOM 763 CB ARG A 56 11.315 2.086 6.218 1.00 1.00 C ATOM 764 CG ARG A 56 12.611 2.116 5.407 1.00 1.00 C ATOM 765 CD ARG A 56 13.832 2.166 6.328 1.00 1.00 C ATOM 766 NE ARG A 56 15.074 2.184 5.521 1.00 1.00 N ATOM 767 CZ ARG A 56 16.312 2.320 6.041 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.490 2.384 7.378 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.345 2.390 5.223 1.00 1.00 N ATOM 0 H ARG A 56 9.947 4.487 5.755 1.00 1.00 H new ATOM 0 HA ARG A 56 10.165 1.858 4.420 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.384 2.791 7.047 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.176 1.096 6.652 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.667 1.233 4.771 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.612 2.984 4.748 1.00 1.00 H new ATOM 0 HD2 ARG A 56 13.786 3.053 6.959 1.00 1.00 H new ATOM 0 HD3 ARG A 56 13.833 1.302 6.992 1.00 1.00 H new ATOM 0 HE ARG A 56 14.988 2.088 4.509 1.00 1.00 H new ATOM 0 HH11 ARG A 56 15.686 2.330 8.003 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.429 2.487 7.763 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.201 2.341 4.214 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.287 2.493 5.599 1.00 1.00 H new ATOM 782 N CYS A 57 8.376 0.860 5.897 1.00 1.00 N ATOM 783 CA CYS A 57 7.205 0.369 6.603 1.00 1.00 C ATOM 784 C CYS A 57 7.537 0.300 8.095 1.00 1.00 C ATOM 785 O CYS A 57 8.642 -0.087 8.471 1.00 1.00 O ATOM 786 CB CYS A 57 6.741 -0.983 6.057 1.00 1.00 C ATOM 787 SG CYS A 57 5.701 -0.888 4.554 1.00 1.00 S ATOM 0 H CYS A 57 8.804 0.187 5.261 1.00 1.00 H new ATOM 0 HA CYS A 57 6.371 1.054 6.450 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.619 -1.591 5.837 1.00 1.00 H new ATOM 0 HB3 CYS A 57 6.182 -1.501 6.836 1.00 1.00 H new ATOM 792 N THR A 58 6.560 0.680 8.904 1.00 1.00 N ATOM 793 CA THR A 58 6.625 0.417 10.332 1.00 1.00 C ATOM 794 C THR A 58 6.290 -1.048 10.620 1.00 1.00 C ATOM 795 O THR A 58 6.796 -1.627 11.580 1.00 1.00 O ATOM 796 CB THR A 58 5.695 1.404 11.038 1.00 1.00 C ATOM 797 OG1 THR A 58 4.693 1.694 10.065 1.00 1.00 O ATOM 798 CG2 THR A 58 6.362 2.755 11.299 1.00 1.00 C ATOM 0 H THR A 58 5.718 1.168 8.598 1.00 1.00 H new ATOM 0 HA THR A 58 7.634 0.568 10.717 1.00 1.00 H new ATOM 0 HB THR A 58 5.363 0.975 11.983 1.00 1.00 H new ATOM 0 HG1 THR A 58 3.822 1.777 10.507 1.00 1.00 H new ATOM 0 HG21 THR A 58 5.658 3.417 11.802 1.00 1.00 H new ATOM 0 HG22 THR A 58 7.239 2.612 11.930 1.00 1.00 H new ATOM 0 HG23 THR A 58 6.665 3.200 10.351 1.00 1.00 H new ATOM 806 N GLY A 59 5.438 -1.604 9.771 1.00 1.00 N ATOM 807 CA GLY A 59 4.889 -2.926 10.021 1.00 1.00 C ATOM 808 C GLY A 59 3.674 -2.849 10.947 1.00 1.00 C ATOM 809 O GLY A 59 3.153 -3.876 11.380 1.00 1.00 O ATOM 0 H GLY A 59 5.115 -1.163 8.910 1.00 1.00 H new ATOM 0 HA2 GLY A 59 4.602 -3.389 9.077 1.00 1.00 H new ATOM 0 HA3 GLY A 59 5.652 -3.562 10.469 1.00 1.00 H new ATOM 813 N GLN A 60 3.256 -1.623 11.223 1.00 1.00 N ATOM 814 CA GLN A 60 2.071 -1.400 12.033 1.00 1.00 C ATOM 815 C GLN A 60 1.165 -0.359 11.373 1.00 1.00 C ATOM 816 O GLN A 60 0.299 0.220 12.027 1.00 1.00 O ATOM 817 CB GLN A 60 2.450 -0.973 13.453 1.00 1.00 C ATOM 818 CG GLN A 60 2.973 -2.163 14.261 1.00 1.00 C ATOM 819 CD GLN A 60 1.843 -3.138 14.597 1.00 1.00 C ATOM 820 OE1 GLN A 60 1.037 -2.913 15.485 1.00 1.00 O ATOM 821 NE2 GLN A 60 1.827 -4.230 13.839 1.00 1.00 N ATOM 0 H GLN A 60 3.717 -0.773 10.900 1.00 1.00 H new ATOM 0 HA GLN A 60 1.522 -2.339 12.104 1.00 1.00 H new ATOM 0 HB2 GLN A 60 3.211 -0.194 13.412 1.00 1.00 H new ATOM 0 HB3 GLN A 60 1.581 -0.544 13.952 1.00 1.00 H new ATOM 0 HG2 GLN A 60 3.747 -2.680 13.694 1.00 1.00 H new ATOM 0 HG3 GLN A 60 3.436 -1.807 15.181 1.00 1.00 H new ATOM 0 HE21 GLN A 60 2.531 -4.357 13.112 1.00 1.00 H new ATOM 0 HE22 GLN A 60 1.110 -4.941 13.984 1.00 1.00 H new ATOM 830 N SER A 61 1.395 -0.154 10.084 1.00 1.00 N ATOM 831 CA SER A 61 0.692 0.888 9.355 1.00 1.00 C ATOM 832 C SER A 61 0.398 0.422 7.928 1.00 1.00 C ATOM 833 O SER A 61 1.250 -0.189 7.283 1.00 1.00 O ATOM 834 CB SER A 61 1.501 2.187 9.332 1.00 1.00 C ATOM 835 OG SER A 61 2.161 2.426 10.573 1.00 1.00 O ATOM 0 H SER A 61 2.058 -0.692 9.526 1.00 1.00 H new ATOM 0 HA SER A 61 -0.249 1.087 9.867 1.00 1.00 H new ATOM 0 HB2 SER A 61 2.239 2.140 8.532 1.00 1.00 H new ATOM 0 HB3 SER A 61 0.839 3.023 9.106 1.00 1.00 H new ATOM 0 HG SER A 61 2.668 3.263 10.518 1.00 1.00 H new ATOM 841 N ALA A 62 -0.809 0.727 7.476 1.00 1.00 N ATOM 842 CA ALA A 62 -1.225 0.349 6.136 1.00 1.00 C ATOM 843 C ALA A 62 -0.671 1.359 5.130 1.00 1.00 C ATOM 844 O ALA A 62 -0.228 0.983 4.047 1.00 1.00 O ATOM 845 CB ALA A 62 -2.751 0.251 6.084 1.00 1.00 C ATOM 0 H ALA A 62 -1.513 1.232 8.014 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.826 -0.631 5.873 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -3.063 -0.033 5.079 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -3.092 -0.501 6.796 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -3.187 1.217 6.340 1.00 1.00 H new ATOM 851 N ASP A 63 -0.712 2.624 5.526 1.00 1.00 N ATOM 852 CA ASP A 63 0.020 3.656 4.812 1.00 1.00 C ATOM 853 C ASP A 63 1.341 3.930 5.535 1.00 1.00 C ATOM 854 O ASP A 63 1.485 3.613 6.715 1.00 1.00 O ATOM 855 CB ASP A 63 -0.773 4.962 4.766 1.00 1.00 C ATOM 856 CG ASP A 63 -0.248 6.004 3.777 1.00 1.00 C ATOM 857 OD1 ASP A 63 -0.452 5.889 2.559 1.00 1.00 O ATOM 858 OD2 ASP A 63 0.407 6.980 4.309 1.00 1.00 O ATOM 0 H ASP A 63 -1.241 2.957 6.332 1.00 1.00 H new ATOM 0 HA ASP A 63 0.194 3.304 3.795 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -1.808 4.732 4.513 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -0.779 5.401 5.764 1.00 1.00 H new ATOM 863 N CYS A 64 2.272 4.517 4.796 1.00 1.00 N ATOM 864 CA CYS A 64 3.592 4.789 5.336 1.00 1.00 C ATOM 865 C CYS A 64 3.531 6.105 6.115 1.00 1.00 C ATOM 866 O CYS A 64 2.819 7.029 5.724 1.00 1.00 O ATOM 867 CB CYS A 64 4.656 4.826 4.236 1.00 1.00 C ATOM 868 SG CYS A 64 6.223 3.977 4.656 1.00 1.00 S ATOM 0 H CYS A 64 2.137 4.811 3.829 1.00 1.00 H new ATOM 0 HA CYS A 64 3.886 3.983 6.009 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.243 4.372 3.335 1.00 1.00 H new ATOM 0 HB3 CYS A 64 4.875 5.867 3.997 1.00 1.00 H new ATOM 873 N PRO A 65 4.306 6.148 7.231 1.00 1.00 N ATOM 874 CA PRO A 65 4.471 7.382 7.981 1.00 1.00 C ATOM 875 C PRO A 65 5.408 8.346 7.250 1.00 1.00 C ATOM 876 O PRO A 65 4.953 9.255 6.557 1.00 1.00 O ATOM 877 CB PRO A 65 5.002 6.951 9.337 1.00 1.00 C ATOM 878 CG PRO A 65 5.553 5.548 9.142 1.00 1.00 C ATOM 879 CD PRO A 65 5.043 5.028 7.808 1.00 1.00 C ATOM 0 HA PRO A 65 3.538 7.935 8.092 1.00 1.00 H new ATOM 0 HB2 PRO A 65 5.779 7.631 9.686 1.00 1.00 H new ATOM 0 HB3 PRO A 65 4.211 6.959 10.087 1.00 1.00 H new ATOM 0 HG2 PRO A 65 6.643 5.561 9.155 1.00 1.00 H new ATOM 0 HG3 PRO A 65 5.232 4.896 9.954 1.00 1.00 H new ATOM 0 HD2 PRO A 65 5.866 4.721 7.162 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.400 4.158 7.942 1.00 1.00 H new ATOM 887 N ARG A 66 6.700 8.116 7.431 1.00 1.00 N ATOM 888 CA ARG A 66 7.699 9.084 7.011 1.00 1.00 C ATOM 889 C ARG A 66 9.076 8.422 6.927 1.00 1.00 C ATOM 890 O ARG A 66 9.697 8.407 5.866 1.00 1.00 O ATOM 891 CB ARG A 66 7.767 10.263 7.984 1.00 1.00 C ATOM 892 CG ARG A 66 8.701 11.354 7.458 1.00 1.00 C ATOM 893 CD ARG A 66 7.909 12.480 6.789 1.00 1.00 C ATOM 894 NE ARG A 66 7.439 12.046 5.455 1.00 1.00 N ATOM 895 CZ ARG A 66 6.423 12.628 4.784 1.00 1.00 C ATOM 896 NH1 ARG A 66 5.876 13.778 5.233 1.00 1.00 N ATOM 897 NH2 ARG A 66 5.971 12.057 3.683 1.00 1.00 N ATOM 0 H ARG A 66 7.078 7.273 7.863 1.00 1.00 H new ATOM 0 HA ARG A 66 7.409 9.455 6.028 1.00 1.00 H new ATOM 0 HB2 ARG A 66 6.769 10.674 8.133 1.00 1.00 H new ATOM 0 HB3 ARG A 66 8.117 9.917 8.956 1.00 1.00 H new ATOM 0 HG2 ARG A 66 9.292 11.759 8.280 1.00 1.00 H new ATOM 0 HG3 ARG A 66 9.402 10.924 6.743 1.00 1.00 H new ATOM 0 HD2 ARG A 66 7.058 12.756 7.411 1.00 1.00 H new ATOM 0 HD3 ARG A 66 8.534 13.368 6.692 1.00 1.00 H new ATOM 0 HE ARG A 66 7.913 11.257 5.015 1.00 1.00 H new ATOM 0 HH11 ARG A 66 6.230 14.213 6.085 1.00 1.00 H new ATOM 0 HH12 ARG A 66 5.108 14.212 4.720 1.00 1.00 H new ATOM 0 HH21 ARG A 66 6.389 11.188 3.351 1.00 1.00 H new ATOM 0 HH22 ARG A 66 5.204 12.485 3.165 1.00 1.00 H new ATOM 910 N TYR A 67 9.513 7.891 8.060 1.00 1.00 N ATOM 911 CA TYR A 67 10.673 7.017 8.078 1.00 1.00 C ATOM 912 C TYR A 67 10.667 6.124 9.320 1.00 1.00 C ATOM 913 O TYR A 67 11.657 5.456 9.614 1.00 1.00 O ATOM 914 CB TYR A 67 11.894 7.937 8.133 1.00 1.00 C ATOM 915 CG TYR A 67 13.232 7.202 8.050 1.00 1.00 C ATOM 916 CD1 TYR A 67 13.738 6.825 6.822 1.00 1.00 C ATOM 917 CD2 TYR A 67 13.934 6.915 9.203 1.00 1.00 C ATOM 918 CE1 TYR A 67 14.999 6.132 6.745 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.195 6.223 9.126 1.00 1.00 C ATOM 920 CZ TYR A 67 15.664 5.865 7.900 1.00 1.00 C ATOM 921 OH TYR A 67 16.855 5.211 7.827 1.00 1.00 O ATOM 0 H TYR A 67 9.084 8.050 8.972 1.00 1.00 H new ATOM 0 HA TYR A 67 10.678 6.368 7.202 1.00 1.00 H new ATOM 0 HB2 TYR A 67 11.833 8.653 7.314 1.00 1.00 H new ATOM 0 HB3 TYR A 67 11.863 8.510 9.060 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.189 7.049 5.919 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.538 7.209 10.164 1.00 1.00 H new ATOM 0 HE1 TYR A 67 15.407 5.832 5.791 1.00 1.00 H new ATOM 0 HE2 TYR A 67 15.755 5.994 10.021 1.00 1.00 H new ATOM 0 HH TYR A 67 17.217 5.089 8.729 1.00 1.00 H new ATOM 931 N HIS A 68 9.540 6.141 10.017 1.00 1.00 N ATOM 932 CA HIS A 68 9.537 5.852 11.442 1.00 1.00 C ATOM 933 C HIS A 68 8.101 5.891 11.969 1.00 1.00 C ATOM 934 O HIS A 68 7.338 6.747 11.473 1.00 1.00 O ATOM 935 CB HIS A 68 10.470 6.805 12.191 1.00 1.00 C ATOM 936 CG HIS A 68 10.404 6.674 13.694 1.00 1.00 C ATOM 937 ND1 HIS A 68 10.734 5.506 14.360 1.00 1.00 N ATOM 938 CD2 HIS A 68 10.041 7.575 14.652 1.00 1.00 C ATOM 939 CE1 HIS A 68 10.574 5.707 15.659 1.00 1.00 C ATOM 940 NE2 HIS A 68 10.144 6.989 15.839 1.00 1.00 N ATOM 941 OXT HIS A 68 7.800 5.064 12.857 1.00 1.00 O ATOM 0 H HIS A 68 8.623 6.350 9.622 1.00 1.00 H new ATOM 0 HA HIS A 68 9.924 4.848 11.615 1.00 1.00 H new ATOM 0 HB2 HIS A 68 11.494 6.625 11.865 1.00 1.00 H new ATOM 0 HB3 HIS A 68 10.224 7.830 11.915 1.00 1.00 H new ATOM 0 HD2 HIS A 68 9.724 8.592 14.475 1.00 1.00 H new ATOM 0 HE1 HIS A 68 10.753 4.982 16.440 1.00 1.00 H new ATOM 0 HE2 HIS A 68 9.936 7.425 16.737 1.00 1.00 H new TER 949 HIS A 68