USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 299 hydrogens (11 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 68 TYR OH : rot 180:sc= 0.488 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.225 X(o=0.26,f=0.68) USER MOD Single : A 45 SER OG : rot -32:sc= 0.681 USER MOD Single : A 49 GLN : amide:sc= -0.0134 X(o=-0.013,f=-0.07) USER MOD Single : A 52 SER OG : rot 180:sc= 0.0261 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -1.73 X(o=-1.7,f=-2.2) USER MOD Single : A 57 ASN : amide:sc= -0.506 K(o=-0.51,f=-2.9!) USER MOD Single : A 62 LYS NZ :NH3+ -99:sc=-0.00383 (180deg=-0.263) USER MOD Single : A 64 GLN : amide:sc= -0.476 X(o=-0.48,f=-0.31) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 SER OG : rot -122:sc= 0.283 USER MOD Single : A 83 THR OG1 : rot 180:sc=-0.00502 USER MOD Single : A 84 HIS : no HD1:sc= -2.75! X(o=-2.8!,f=-2.5) USER MOD Single : A 85 LYS NZ :NH3+ 151:sc= 0.572 (180deg=0.184) USER MOD Single : A 89 SER OG : rot 180:sc= 0.352 USER MOD Single : A 91 FUC O2 : rot 32:sc= 0.0296 USER MOD Single : A 91 FUC O3 : rot 27:sc= 0.00817 USER MOD Single : A 91 FUC O4 : rot 32:sc= 0.00611 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -6.305 -18.059 -13.699 1.00 0.00 N ATOM 2 CA SER A 45 -6.221 -18.141 -12.212 1.00 0.00 C ATOM 3 C SER A 45 -5.500 -16.911 -11.655 1.00 0.00 C ATOM 4 O SER A 45 -5.246 -15.955 -12.364 1.00 0.00 O ATOM 5 CB SER A 45 -5.415 -19.408 -11.930 1.00 0.00 C ATOM 6 OG SER A 45 -4.310 -19.470 -12.823 1.00 0.00 O ATOM 0 HA SER A 45 -7.205 -18.172 -11.744 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.064 -19.407 -10.898 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.046 -20.289 -12.052 1.00 0.00 H new ATOM 0 HG SER A 45 -4.553 -19.049 -13.674 1.00 0.00 H new ATOM 14 N ASP A 46 -5.170 -16.930 -10.388 1.00 0.00 N ATOM 15 CA ASP A 46 -4.465 -15.765 -9.774 1.00 0.00 C ATOM 16 C ASP A 46 -2.951 -15.994 -9.793 1.00 0.00 C ATOM 17 O ASP A 46 -2.374 -16.463 -8.829 1.00 0.00 O ATOM 18 CB ASP A 46 -4.980 -15.704 -8.335 1.00 0.00 C ATOM 19 CG ASP A 46 -6.487 -15.447 -8.343 1.00 0.00 C ATOM 20 OD1 ASP A 46 -6.939 -14.710 -9.204 1.00 0.00 O ATOM 21 OD2 ASP A 46 -7.166 -15.991 -7.487 1.00 0.00 O ATOM 0 H ASP A 46 -5.359 -17.704 -9.751 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.653 -14.837 -10.314 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -4.763 -16.640 -7.820 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -4.468 -14.912 -7.788 1.00 0.00 H new ATOM 26 N GLY A 47 -2.307 -15.665 -10.883 1.00 0.00 N ATOM 27 CA GLY A 47 -0.829 -15.859 -10.976 1.00 0.00 C ATOM 28 C GLY A 47 -0.294 -15.138 -12.214 1.00 0.00 C ATOM 29 O GLY A 47 0.516 -14.236 -12.115 1.00 0.00 O ATOM 0 H GLY A 47 -2.743 -15.269 -11.716 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.344 -15.472 -10.080 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -0.594 -16.922 -11.032 1.00 0.00 H new ATOM 33 N ASP A 48 -0.743 -15.530 -13.379 1.00 0.00 N ATOM 34 CA ASP A 48 -0.266 -14.874 -14.633 1.00 0.00 C ATOM 35 C ASP A 48 -1.168 -13.688 -14.985 1.00 0.00 C ATOM 36 O ASP A 48 -1.989 -13.766 -15.880 1.00 0.00 O ATOM 37 CB ASP A 48 -0.356 -15.958 -15.707 1.00 0.00 C ATOM 38 CG ASP A 48 0.978 -16.702 -15.797 1.00 0.00 C ATOM 39 OD1 ASP A 48 1.945 -16.093 -16.225 1.00 0.00 O ATOM 40 OD2 ASP A 48 1.010 -17.866 -15.437 1.00 0.00 O ATOM 0 H ASP A 48 -1.422 -16.279 -13.516 1.00 0.00 H new ATOM 0 HA ASP A 48 0.747 -14.483 -14.536 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.158 -16.656 -15.467 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.600 -15.510 -16.670 1.00 0.00 H new ATOM 45 N GLN A 49 -1.019 -12.592 -14.286 1.00 0.00 N ATOM 46 CA GLN A 49 -1.863 -11.394 -14.572 1.00 0.00 C ATOM 47 C GLN A 49 -1.000 -10.254 -15.119 1.00 0.00 C ATOM 48 O GLN A 49 -1.458 -9.433 -15.892 1.00 0.00 O ATOM 49 CB GLN A 49 -2.471 -11.011 -13.226 1.00 0.00 C ATOM 50 CG GLN A 49 -3.886 -10.469 -13.439 1.00 0.00 C ATOM 51 CD GLN A 49 -4.855 -11.636 -13.636 1.00 0.00 C ATOM 52 OE1 GLN A 49 -4.985 -12.485 -12.776 1.00 0.00 O ATOM 53 NE2 GLN A 49 -5.547 -11.714 -14.740 1.00 0.00 N ATOM 0 H GLN A 49 -0.347 -12.475 -13.527 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.628 -11.596 -15.322 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.498 -11.879 -12.567 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.852 -10.259 -12.737 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.191 -9.870 -12.581 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.908 -9.813 -14.309 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.438 -11.001 -15.462 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -6.197 -12.487 -14.881 1.00 0.00 H new ATOM 62 N CYS A 50 0.248 -10.202 -14.725 1.00 0.00 N ATOM 63 CA CYS A 50 1.152 -9.121 -15.218 1.00 0.00 C ATOM 64 C CYS A 50 2.219 -9.714 -16.144 1.00 0.00 C ATOM 65 O CYS A 50 3.334 -9.229 -16.214 1.00 0.00 O ATOM 66 CB CYS A 50 1.797 -8.538 -13.959 1.00 0.00 C ATOM 67 SG CYS A 50 2.709 -7.035 -14.389 1.00 0.00 S ATOM 0 H CYS A 50 0.680 -10.865 -14.081 1.00 0.00 H new ATOM 0 HA CYS A 50 0.619 -8.361 -15.789 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.032 -8.312 -13.217 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.470 -9.269 -13.510 1.00 0.00 H new ATOM 72 N ALA A 51 1.883 -10.761 -16.852 1.00 0.00 N ATOM 73 CA ALA A 51 2.869 -11.398 -17.776 1.00 0.00 C ATOM 74 C ALA A 51 2.908 -10.655 -19.117 1.00 0.00 C ATOM 75 O ALA A 51 3.896 -10.701 -19.828 1.00 0.00 O ATOM 76 CB ALA A 51 2.362 -12.827 -17.972 1.00 0.00 C ATOM 0 H ALA A 51 0.965 -11.204 -16.830 1.00 0.00 H new ATOM 0 HA ALA A 51 3.882 -11.373 -17.373 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.035 -13.363 -18.641 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.327 -13.336 -17.009 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.362 -12.802 -18.406 1.00 0.00 H new ATOM 82 N SER A 52 1.845 -9.975 -19.469 1.00 0.00 N ATOM 83 CA SER A 52 1.820 -9.233 -20.766 1.00 0.00 C ATOM 84 C SER A 52 2.291 -7.784 -20.577 1.00 0.00 C ATOM 85 O SER A 52 2.070 -6.940 -21.424 1.00 0.00 O ATOM 86 CB SER A 52 0.358 -9.264 -21.208 1.00 0.00 C ATOM 87 OG SER A 52 -0.460 -8.755 -20.163 1.00 0.00 O ATOM 0 H SER A 52 0.993 -9.902 -18.913 1.00 0.00 H new ATOM 0 HA SER A 52 2.486 -9.682 -21.503 1.00 0.00 H new ATOM 0 HB2 SER A 52 0.227 -8.668 -22.111 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.062 -10.284 -21.453 1.00 0.00 H new ATOM 0 HG SER A 52 -1.399 -8.772 -20.444 1.00 0.00 H new ATOM 93 N SER A 53 2.944 -7.486 -19.473 1.00 0.00 N ATOM 94 CA SER A 53 3.436 -6.089 -19.227 1.00 0.00 C ATOM 95 C SER A 53 2.303 -5.061 -19.427 1.00 0.00 C ATOM 96 O SER A 53 2.302 -4.328 -20.396 1.00 0.00 O ATOM 97 CB SER A 53 4.551 -5.870 -20.253 1.00 0.00 C ATOM 98 OG SER A 53 5.209 -4.640 -19.975 1.00 0.00 O ATOM 0 H SER A 53 3.157 -8.153 -18.731 1.00 0.00 H new ATOM 0 HA SER A 53 3.790 -5.960 -18.204 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.264 -6.694 -20.215 1.00 0.00 H new ATOM 0 HB3 SER A 53 4.136 -5.854 -21.261 1.00 0.00 H new ATOM 0 HG SER A 53 5.925 -4.497 -20.629 1.00 0.00 H new ATOM 104 N PRO A 54 1.366 -5.036 -18.502 1.00 0.00 N ATOM 105 CA PRO A 54 0.234 -4.082 -18.606 1.00 0.00 C ATOM 106 C PRO A 54 0.702 -2.660 -18.283 1.00 0.00 C ATOM 107 O PRO A 54 0.412 -1.724 -19.003 1.00 0.00 O ATOM 108 CB PRO A 54 -0.756 -4.579 -17.556 1.00 0.00 C ATOM 109 CG PRO A 54 0.073 -5.321 -16.558 1.00 0.00 C ATOM 110 CD PRO A 54 1.266 -5.874 -17.294 1.00 0.00 C ATOM 0 HA PRO A 54 -0.199 -4.041 -19.605 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -1.285 -3.748 -17.089 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -1.510 -5.227 -18.001 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.391 -4.658 -15.753 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.504 -6.125 -16.100 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.171 -5.811 -16.690 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.125 -6.924 -17.549 1.00 0.00 H new ATOM 118 N CYS A 55 1.424 -2.496 -17.202 1.00 0.00 N ATOM 119 CA CYS A 55 1.914 -1.136 -16.822 1.00 0.00 C ATOM 120 C CYS A 55 3.192 -0.800 -17.596 1.00 0.00 C ATOM 121 O CYS A 55 3.859 -1.675 -18.116 1.00 0.00 O ATOM 122 CB CYS A 55 2.195 -1.224 -15.321 1.00 0.00 C ATOM 123 SG CYS A 55 0.644 -1.527 -14.440 1.00 0.00 S ATOM 0 H CYS A 55 1.695 -3.246 -16.566 1.00 0.00 H new ATOM 0 HA CYS A 55 1.192 -0.353 -17.054 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.905 -2.026 -15.118 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.651 -0.299 -14.970 1.00 0.00 H new ATOM 128 N GLN A 56 3.532 0.463 -17.683 1.00 0.00 N ATOM 129 CA GLN A 56 4.763 0.861 -18.432 1.00 0.00 C ATOM 130 C GLN A 56 5.402 2.108 -17.796 1.00 0.00 C ATOM 131 O GLN A 56 5.236 2.366 -16.620 1.00 0.00 O ATOM 132 CB GLN A 56 4.271 1.149 -19.858 1.00 0.00 C ATOM 133 CG GLN A 56 3.258 2.298 -19.842 1.00 0.00 C ATOM 134 CD GLN A 56 2.358 2.200 -21.075 1.00 0.00 C ATOM 135 OE1 GLN A 56 2.319 3.105 -21.887 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.627 1.133 -21.253 1.00 0.00 N ATOM 0 H GLN A 56 3.010 1.235 -17.268 1.00 0.00 H new ATOM 0 HA GLN A 56 5.532 0.089 -18.417 1.00 0.00 H new ATOM 0 HB2 GLN A 56 5.115 1.407 -20.497 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.812 0.255 -20.281 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.656 2.254 -18.934 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.778 3.256 -19.833 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.659 0.374 -20.573 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.024 1.059 -22.072 1.00 0.00 H new ATOM 145 N ASN A 57 6.134 2.878 -18.569 1.00 0.00 N ATOM 146 CA ASN A 57 6.796 4.112 -18.029 1.00 0.00 C ATOM 147 C ASN A 57 7.663 3.780 -16.809 1.00 0.00 C ATOM 148 O ASN A 57 7.652 4.486 -15.819 1.00 0.00 O ATOM 149 CB ASN A 57 5.655 5.059 -17.640 1.00 0.00 C ATOM 150 CG ASN A 57 5.128 5.767 -18.890 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.829 5.891 -19.875 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.912 6.240 -18.894 1.00 0.00 N ATOM 0 H ASN A 57 6.303 2.703 -19.560 1.00 0.00 H new ATOM 0 HA ASN A 57 7.459 4.563 -18.767 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.852 4.499 -17.161 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.009 5.793 -16.916 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.551 6.713 -19.723 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.322 6.137 -18.068 1.00 0.00 H new ATOM 159 N GLY A 58 8.419 2.712 -16.880 1.00 0.00 N ATOM 160 CA GLY A 58 9.299 2.327 -15.734 1.00 0.00 C ATOM 161 C GLY A 58 8.453 2.096 -14.479 1.00 0.00 C ATOM 162 O GLY A 58 8.912 2.288 -13.369 1.00 0.00 O ATOM 0 H GLY A 58 8.464 2.088 -17.686 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.855 1.422 -15.980 1.00 0.00 H new ATOM 0 HA3 GLY A 58 10.033 3.111 -15.549 1.00 0.00 H new ATOM 166 N GLY A 59 7.223 1.682 -14.649 1.00 0.00 N ATOM 167 CA GLY A 59 6.342 1.436 -13.470 1.00 0.00 C ATOM 168 C GLY A 59 6.579 0.019 -12.943 1.00 0.00 C ATOM 169 O GLY A 59 6.851 -0.895 -13.699 1.00 0.00 O ATOM 0 H GLY A 59 6.791 1.504 -15.556 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.551 2.166 -12.688 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.296 1.561 -13.752 1.00 0.00 H new ATOM 173 N SER A 60 6.471 -0.168 -11.653 1.00 0.00 N ATOM 174 CA SER A 60 6.684 -1.524 -11.067 1.00 0.00 C ATOM 175 C SER A 60 5.358 -2.287 -11.027 1.00 0.00 C ATOM 176 O SER A 60 4.312 -1.708 -10.812 1.00 0.00 O ATOM 177 CB SER A 60 7.200 -1.268 -9.651 1.00 0.00 C ATOM 178 OG SER A 60 8.392 -0.497 -9.718 1.00 0.00 O ATOM 0 H SER A 60 6.244 0.563 -10.979 1.00 0.00 H new ATOM 0 HA SER A 60 7.383 -2.125 -11.649 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.445 -0.742 -9.066 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.393 -2.214 -9.145 1.00 0.00 H new ATOM 183 N CYS A 61 5.396 -3.578 -11.240 1.00 0.00 N ATOM 184 CA CYS A 61 4.136 -4.381 -11.223 1.00 0.00 C ATOM 185 C CYS A 61 4.239 -5.521 -10.207 1.00 0.00 C ATOM 186 O CYS A 61 5.318 -5.946 -9.842 1.00 0.00 O ATOM 187 CB CYS A 61 4.008 -4.938 -12.640 1.00 0.00 C ATOM 188 SG CYS A 61 2.432 -5.813 -12.805 1.00 0.00 S ATOM 0 H CYS A 61 6.246 -4.111 -11.425 1.00 0.00 H new ATOM 0 HA CYS A 61 3.271 -3.783 -10.935 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.064 -4.128 -13.367 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.836 -5.615 -12.852 1.00 0.00 H new ATOM 193 N LYS A 62 3.116 -6.018 -9.753 1.00 0.00 N ATOM 194 CA LYS A 62 3.127 -7.135 -8.762 1.00 0.00 C ATOM 195 C LYS A 62 1.876 -8.002 -8.941 1.00 0.00 C ATOM 196 O LYS A 62 0.972 -7.653 -9.678 1.00 0.00 O ATOM 197 CB LYS A 62 3.121 -6.453 -7.391 1.00 0.00 C ATOM 198 CG LYS A 62 4.122 -7.149 -6.465 1.00 0.00 C ATOM 199 CD LYS A 62 3.711 -6.928 -5.009 1.00 0.00 C ATOM 200 CE LYS A 62 4.654 -7.706 -4.088 1.00 0.00 C ATOM 201 NZ LYS A 62 5.913 -6.909 -4.065 1.00 0.00 N ATOM 0 H LYS A 62 2.188 -5.696 -10.028 1.00 0.00 H new ATOM 0 HA LYS A 62 3.990 -7.790 -8.882 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.380 -5.400 -7.497 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.121 -6.493 -6.958 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.157 -8.216 -6.686 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.124 -6.756 -6.635 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.745 -5.866 -4.768 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.683 -7.257 -4.856 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.233 -7.809 -3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.831 -8.714 -4.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.600 -7.326 -4.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.709 -5.930 -4.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.310 -6.914 -3.104 1.00 0.00 H new ATOM 215 N ASP A 63 1.821 -9.127 -8.274 1.00 0.00 N ATOM 216 CA ASP A 63 0.631 -10.022 -8.403 1.00 0.00 C ATOM 217 C ASP A 63 -0.210 -9.977 -7.124 1.00 0.00 C ATOM 218 O ASP A 63 0.293 -10.170 -6.034 1.00 0.00 O ATOM 219 CB ASP A 63 1.210 -11.421 -8.614 1.00 0.00 C ATOM 220 CG ASP A 63 0.322 -12.201 -9.584 1.00 0.00 C ATOM 221 OD1 ASP A 63 0.475 -12.013 -10.779 1.00 0.00 O ATOM 222 OD2 ASP A 63 -0.498 -12.974 -9.114 1.00 0.00 O ATOM 0 H ASP A 63 2.550 -9.465 -7.645 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.023 -9.722 -9.222 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.224 -11.351 -9.009 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.275 -11.947 -7.661 1.00 0.00 H new ATOM 227 N GLN A 64 -1.490 -9.726 -7.254 1.00 0.00 N ATOM 228 CA GLN A 64 -2.374 -9.670 -6.051 1.00 0.00 C ATOM 229 C GLN A 64 -3.342 -10.859 -6.051 1.00 0.00 C ATOM 230 O GLN A 64 -3.184 -11.796 -6.811 1.00 0.00 O ATOM 231 CB GLN A 64 -3.136 -8.349 -6.178 1.00 0.00 C ATOM 232 CG GLN A 64 -2.246 -7.199 -5.702 1.00 0.00 C ATOM 233 CD GLN A 64 -1.977 -7.345 -4.203 1.00 0.00 C ATOM 234 OE1 GLN A 64 -2.812 -7.002 -3.389 1.00 0.00 O ATOM 235 NE2 GLN A 64 -0.840 -7.843 -3.802 1.00 0.00 N ATOM 0 H GLN A 64 -1.960 -9.557 -8.143 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.810 -9.723 -5.120 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.435 -8.187 -7.214 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -4.050 -8.385 -5.585 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -1.305 -7.202 -6.253 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.730 -6.244 -5.903 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -0.140 -8.131 -4.486 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -0.651 -7.945 -2.805 1.00 0.00 H new ATOM 244 N LEU A 65 -4.335 -10.829 -5.197 1.00 0.00 N ATOM 245 CA LEU A 65 -5.315 -11.961 -5.134 1.00 0.00 C ATOM 246 C LEU A 65 -5.993 -12.167 -6.497 1.00 0.00 C ATOM 247 O LEU A 65 -5.658 -13.077 -7.230 1.00 0.00 O ATOM 248 CB LEU A 65 -6.346 -11.547 -4.071 1.00 0.00 C ATOM 249 CG LEU A 65 -6.148 -12.364 -2.784 1.00 0.00 C ATOM 250 CD1 LEU A 65 -6.352 -13.856 -3.073 1.00 0.00 C ATOM 251 CD2 LEU A 65 -4.735 -12.132 -2.233 1.00 0.00 C ATOM 0 H LEU A 65 -4.511 -10.069 -4.539 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.830 -12.904 -4.882 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -6.246 -10.484 -3.853 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -7.355 -11.700 -4.455 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.880 -12.042 -2.044 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -6.210 -14.427 -2.156 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -7.362 -14.019 -3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -5.629 -14.184 -3.820 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -4.600 -12.713 -1.321 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -4.000 -12.444 -2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -4.600 -11.073 -2.012 1.00 0.00 H new ATOM 263 N GLN A 66 -6.944 -11.331 -6.835 1.00 0.00 N ATOM 264 CA GLN A 66 -7.648 -11.481 -8.144 1.00 0.00 C ATOM 265 C GLN A 66 -6.819 -10.853 -9.271 1.00 0.00 C ATOM 266 O GLN A 66 -6.177 -11.547 -10.037 1.00 0.00 O ATOM 267 CB GLN A 66 -8.977 -10.741 -7.969 1.00 0.00 C ATOM 268 CG GLN A 66 -10.009 -11.684 -7.346 1.00 0.00 C ATOM 269 CD GLN A 66 -11.261 -10.892 -6.966 1.00 0.00 C ATOM 270 OE1 GLN A 66 -11.867 -10.251 -7.802 1.00 0.00 O ATOM 271 NE2 GLN A 66 -11.676 -10.907 -5.729 1.00 0.00 N ATOM 0 H GLN A 66 -7.262 -10.551 -6.260 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.799 -12.526 -8.413 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.837 -9.867 -7.333 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -9.334 -10.380 -8.934 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.266 -12.475 -8.050 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.590 -12.167 -6.463 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -11.168 -11.445 -5.027 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -12.509 -10.381 -5.464 1.00 0.00 H new ATOM 280 N SER A 67 -6.829 -9.547 -9.376 1.00 0.00 N ATOM 281 CA SER A 67 -6.042 -8.871 -10.450 1.00 0.00 C ATOM 282 C SER A 67 -4.614 -8.605 -9.967 1.00 0.00 C ATOM 283 O SER A 67 -4.135 -9.245 -9.050 1.00 0.00 O ATOM 284 CB SER A 67 -6.776 -7.555 -10.709 1.00 0.00 C ATOM 285 OG SER A 67 -6.277 -6.967 -11.903 1.00 0.00 O ATOM 0 H SER A 67 -7.350 -8.920 -8.763 1.00 0.00 H new ATOM 0 HA SER A 67 -5.965 -9.478 -11.352 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.847 -7.734 -10.798 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.635 -6.875 -9.869 1.00 0.00 H new ATOM 0 HG SER A 67 -5.931 -6.071 -11.707 1.00 0.00 H new ATOM 291 N TYR A 68 -3.936 -7.666 -10.575 1.00 0.00 N ATOM 292 CA TYR A 68 -2.537 -7.354 -10.150 1.00 0.00 C ATOM 293 C TYR A 68 -2.458 -5.931 -9.596 1.00 0.00 C ATOM 294 O TYR A 68 -3.465 -5.282 -9.381 1.00 0.00 O ATOM 295 CB TYR A 68 -1.683 -7.500 -11.417 1.00 0.00 C ATOM 296 CG TYR A 68 -2.170 -6.553 -12.492 1.00 0.00 C ATOM 297 CD1 TYR A 68 -1.707 -5.232 -12.524 1.00 0.00 C ATOM 298 CD2 TYR A 68 -3.081 -6.999 -13.455 1.00 0.00 C ATOM 299 CE1 TYR A 68 -2.156 -4.357 -13.521 1.00 0.00 C ATOM 300 CE2 TYR A 68 -3.530 -6.125 -14.453 1.00 0.00 C ATOM 301 CZ TYR A 68 -3.068 -4.804 -14.486 1.00 0.00 C ATOM 302 OH TYR A 68 -3.511 -3.942 -15.468 1.00 0.00 O ATOM 0 H TYR A 68 -4.290 -7.101 -11.347 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.190 -8.018 -9.358 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.638 -7.292 -11.185 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.730 -8.527 -11.779 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -1.004 -4.888 -11.780 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.438 -8.018 -13.429 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -1.799 -3.338 -13.546 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.233 -6.470 -15.197 1.00 0.00 H new ATOM 0 HH TYR A 68 -4.138 -4.411 -16.057 1.00 0.00 H new ATOM 312 N ILE A 69 -1.267 -5.449 -9.356 1.00 0.00 N ATOM 313 CA ILE A 69 -1.111 -4.072 -8.805 1.00 0.00 C ATOM 314 C ILE A 69 0.212 -3.460 -9.280 1.00 0.00 C ATOM 315 O ILE A 69 1.227 -4.130 -9.339 1.00 0.00 O ATOM 316 CB ILE A 69 -1.128 -4.269 -7.286 1.00 0.00 C ATOM 317 CG1 ILE A 69 -1.059 -2.909 -6.587 1.00 0.00 C ATOM 318 CG2 ILE A 69 0.060 -5.131 -6.848 1.00 0.00 C ATOM 319 CD1 ILE A 69 -1.929 -2.941 -5.329 1.00 0.00 C ATOM 0 H ILE A 69 -0.394 -5.951 -9.518 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.894 -3.388 -9.132 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.053 -4.774 -7.009 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.028 -2.675 -6.324 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.402 -2.124 -7.260 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.035 -5.262 -5.766 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.001 -6.105 -7.333 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.990 -4.640 -7.132 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.882 -1.974 -4.829 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.961 -3.156 -5.606 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -1.565 -3.716 -4.655 1.00 0.00 H new ATOM 331 N CYS A 70 0.204 -2.197 -9.626 1.00 0.00 N ATOM 332 CA CYS A 70 1.458 -1.544 -10.106 1.00 0.00 C ATOM 333 C CYS A 70 1.858 -0.393 -9.180 1.00 0.00 C ATOM 334 O CYS A 70 1.022 0.325 -8.667 1.00 0.00 O ATOM 335 CB CYS A 70 1.120 -1.016 -11.500 1.00 0.00 C ATOM 336 SG CYS A 70 1.217 -2.370 -12.697 1.00 0.00 S ATOM 0 H CYS A 70 -0.616 -1.591 -9.597 1.00 0.00 H new ATOM 0 HA CYS A 70 2.298 -2.238 -10.121 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.119 -0.584 -11.504 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.812 -0.221 -11.777 1.00 0.00 H new ATOM 341 N PHE A 71 3.138 -0.215 -8.974 1.00 0.00 N ATOM 342 CA PHE A 71 3.617 0.889 -8.090 1.00 0.00 C ATOM 343 C PHE A 71 4.483 1.858 -8.898 1.00 0.00 C ATOM 344 O PHE A 71 5.629 1.578 -9.196 1.00 0.00 O ATOM 345 CB PHE A 71 4.450 0.200 -7.007 1.00 0.00 C ATOM 346 CG PHE A 71 3.572 -0.736 -6.211 1.00 0.00 C ATOM 347 CD1 PHE A 71 2.744 -0.231 -5.201 1.00 0.00 C ATOM 348 CD2 PHE A 71 3.586 -2.109 -6.484 1.00 0.00 C ATOM 349 CE1 PHE A 71 1.930 -1.100 -4.464 1.00 0.00 C ATOM 350 CE2 PHE A 71 2.772 -2.977 -5.746 1.00 0.00 C ATOM 351 CZ PHE A 71 1.944 -2.474 -4.737 1.00 0.00 C ATOM 0 H PHE A 71 3.875 -0.790 -9.382 1.00 0.00 H new ATOM 0 HA PHE A 71 2.798 1.467 -7.662 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.270 -0.354 -7.463 1.00 0.00 H new ATOM 0 HB3 PHE A 71 4.896 0.945 -6.348 1.00 0.00 H new ATOM 0 HD1 PHE A 71 2.733 0.828 -4.991 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.224 -2.498 -7.263 1.00 0.00 H new ATOM 0 HE1 PHE A 71 1.291 -0.711 -3.685 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.783 -4.036 -5.956 1.00 0.00 H new ATOM 0 HZ PHE A 71 1.316 -3.144 -4.169 1.00 0.00 H new ATOM 361 N CYS A 72 3.940 2.993 -9.260 1.00 0.00 N ATOM 362 CA CYS A 72 4.724 3.982 -10.058 1.00 0.00 C ATOM 363 C CYS A 72 5.043 5.218 -9.214 1.00 0.00 C ATOM 364 O CYS A 72 4.835 5.235 -8.016 1.00 0.00 O ATOM 365 CB CYS A 72 3.815 4.354 -11.230 1.00 0.00 C ATOM 366 SG CYS A 72 3.537 2.893 -12.262 1.00 0.00 S ATOM 0 H CYS A 72 2.986 3.277 -9.037 1.00 0.00 H new ATOM 0 HA CYS A 72 5.678 3.575 -10.393 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.864 4.738 -10.860 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.271 5.149 -11.820 1.00 0.00 H new ATOM 371 N LEU A 73 5.550 6.252 -9.837 1.00 0.00 N ATOM 372 CA LEU A 73 5.891 7.496 -9.086 1.00 0.00 C ATOM 373 C LEU A 73 4.666 8.420 -9.002 1.00 0.00 C ATOM 374 O LEU A 73 3.711 8.239 -9.733 1.00 0.00 O ATOM 375 CB LEU A 73 7.005 8.153 -9.902 1.00 0.00 C ATOM 376 CG LEU A 73 8.319 7.403 -9.673 1.00 0.00 C ATOM 377 CD1 LEU A 73 9.148 7.418 -10.957 1.00 0.00 C ATOM 378 CD2 LEU A 73 9.105 8.084 -8.550 1.00 0.00 C ATOM 0 H LEU A 73 5.743 6.287 -10.838 1.00 0.00 H new ATOM 0 HA LEU A 73 6.201 7.290 -8.062 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.748 8.143 -10.961 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.115 9.198 -9.611 1.00 0.00 H new ATOM 0 HG LEU A 73 8.104 6.372 -9.394 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.084 6.883 -10.792 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.589 6.933 -11.757 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.364 8.449 -11.239 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.041 7.551 -8.386 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.319 9.116 -8.830 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.515 8.072 -7.634 1.00 0.00 H new ATOM 390 N PRO A 74 4.725 9.392 -8.116 1.00 0.00 N ATOM 391 CA PRO A 74 3.589 10.337 -7.960 1.00 0.00 C ATOM 392 C PRO A 74 3.436 11.214 -9.209 1.00 0.00 C ATOM 393 O PRO A 74 2.397 11.806 -9.432 1.00 0.00 O ATOM 394 CB PRO A 74 3.977 11.172 -6.741 1.00 0.00 C ATOM 395 CG PRO A 74 5.465 11.078 -6.673 1.00 0.00 C ATOM 396 CD PRO A 74 5.828 9.713 -7.191 1.00 0.00 C ATOM 0 HA PRO A 74 2.630 9.834 -7.833 1.00 0.00 H new ATOM 0 HB2 PRO A 74 3.650 12.206 -6.850 1.00 0.00 H new ATOM 0 HB3 PRO A 74 3.514 10.785 -5.833 1.00 0.00 H new ATOM 0 HG2 PRO A 74 5.931 11.858 -7.274 1.00 0.00 H new ATOM 0 HG3 PRO A 74 5.816 11.211 -5.650 1.00 0.00 H new ATOM 0 HD2 PRO A 74 6.791 9.720 -7.702 1.00 0.00 H new ATOM 0 HD3 PRO A 74 5.901 8.984 -6.384 1.00 0.00 H new ATOM 404 N ALA A 75 4.459 11.297 -10.028 1.00 0.00 N ATOM 405 CA ALA A 75 4.366 12.130 -11.264 1.00 0.00 C ATOM 406 C ALA A 75 3.840 11.297 -12.443 1.00 0.00 C ATOM 407 O ALA A 75 3.928 11.712 -13.584 1.00 0.00 O ATOM 408 CB ALA A 75 5.797 12.595 -11.534 1.00 0.00 C ATOM 0 H ALA A 75 5.352 10.823 -9.892 1.00 0.00 H new ATOM 0 HA ALA A 75 3.677 12.966 -11.142 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.815 13.215 -12.430 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.158 13.174 -10.684 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.440 11.727 -11.681 1.00 0.00 H new ATOM 414 N PHE A 76 3.293 10.131 -12.183 1.00 0.00 N ATOM 415 CA PHE A 76 2.764 9.285 -13.295 1.00 0.00 C ATOM 416 C PHE A 76 1.317 8.874 -13.006 1.00 0.00 C ATOM 417 O PHE A 76 0.963 8.570 -11.883 1.00 0.00 O ATOM 418 CB PHE A 76 3.675 8.057 -13.329 1.00 0.00 C ATOM 419 CG PHE A 76 4.949 8.400 -14.061 1.00 0.00 C ATOM 420 CD1 PHE A 76 5.996 9.035 -13.383 1.00 0.00 C ATOM 421 CD2 PHE A 76 5.083 8.084 -15.419 1.00 0.00 C ATOM 422 CE1 PHE A 76 7.177 9.354 -14.064 1.00 0.00 C ATOM 423 CE2 PHE A 76 6.264 8.404 -16.098 1.00 0.00 C ATOM 424 CZ PHE A 76 7.311 9.039 -15.421 1.00 0.00 C ATOM 0 H PHE A 76 3.192 9.732 -11.250 1.00 0.00 H new ATOM 0 HA PHE A 76 2.759 9.814 -14.248 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.902 7.730 -12.314 1.00 0.00 H new ATOM 0 HB3 PHE A 76 3.169 7.229 -13.825 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.893 9.279 -12.336 1.00 0.00 H new ATOM 0 HD2 PHE A 76 4.275 7.594 -15.942 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.985 9.844 -13.542 1.00 0.00 H new ATOM 0 HE2 PHE A 76 6.367 8.161 -17.145 1.00 0.00 H new ATOM 0 HZ PHE A 76 8.222 9.286 -15.945 1.00 0.00 H new ATOM 434 N GLU A 77 0.483 8.867 -14.015 1.00 0.00 N ATOM 435 CA GLU A 77 -0.945 8.479 -13.810 1.00 0.00 C ATOM 436 C GLU A 77 -1.400 7.527 -14.920 1.00 0.00 C ATOM 437 O GLU A 77 -0.629 7.155 -15.785 1.00 0.00 O ATOM 438 CB GLU A 77 -1.724 9.794 -13.877 1.00 0.00 C ATOM 439 CG GLU A 77 -2.847 9.778 -12.838 1.00 0.00 C ATOM 440 CD GLU A 77 -3.391 11.195 -12.651 1.00 0.00 C ATOM 441 OE1 GLU A 77 -2.605 12.125 -12.724 1.00 0.00 O ATOM 442 OE2 GLU A 77 -4.585 11.327 -12.439 1.00 0.00 O ATOM 0 H GLU A 77 0.730 9.114 -14.973 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.101 7.960 -12.865 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.055 10.635 -13.692 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.140 9.932 -14.875 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.646 9.110 -13.161 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.473 9.393 -11.889 1.00 0.00 H new ATOM 449 N GLY A 78 -2.649 7.134 -14.898 1.00 0.00 N ATOM 450 CA GLY A 78 -3.167 6.206 -15.946 1.00 0.00 C ATOM 451 C GLY A 78 -3.454 4.840 -15.321 1.00 0.00 C ATOM 452 O GLY A 78 -2.860 4.467 -14.327 1.00 0.00 O ATOM 0 H GLY A 78 -3.333 7.418 -14.197 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.076 6.613 -16.390 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.437 6.104 -16.749 1.00 0.00 H new ATOM 456 N ARG A 79 -4.361 4.092 -15.899 1.00 0.00 N ATOM 457 CA ARG A 79 -4.693 2.743 -15.343 1.00 0.00 C ATOM 458 C ARG A 79 -3.452 1.846 -15.362 1.00 0.00 C ATOM 459 O ARG A 79 -3.279 0.994 -14.511 1.00 0.00 O ATOM 460 CB ARG A 79 -5.775 2.179 -16.267 1.00 0.00 C ATOM 461 CG ARG A 79 -6.398 0.937 -15.627 1.00 0.00 C ATOM 462 CD ARG A 79 -7.171 0.149 -16.686 1.00 0.00 C ATOM 463 NE ARG A 79 -6.904 -1.287 -16.369 1.00 0.00 N ATOM 464 CZ ARG A 79 -7.778 -2.227 -16.664 1.00 0.00 C ATOM 465 NH1 ARG A 79 -8.813 -1.983 -17.435 1.00 0.00 N ATOM 466 NH2 ARG A 79 -7.605 -3.431 -16.191 1.00 0.00 N ATOM 0 H ARG A 79 -4.886 4.357 -16.732 1.00 0.00 H new ATOM 0 HA ARG A 79 -5.034 2.798 -14.309 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.542 2.932 -16.447 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.344 1.925 -17.235 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.620 0.312 -15.189 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -7.066 1.229 -14.817 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -8.237 0.371 -16.643 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.833 0.401 -17.691 1.00 0.00 H new ATOM 0 HE ARG A 79 -6.027 -1.544 -15.915 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -8.953 -1.049 -17.820 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -9.476 -2.728 -17.649 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -6.800 -3.636 -15.600 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -8.275 -4.167 -16.413 1.00 0.00 H new ATOM 480 N ASN A 80 -2.590 2.037 -16.327 1.00 0.00 N ATOM 481 CA ASN A 80 -1.354 1.205 -16.412 1.00 0.00 C ATOM 482 C ASN A 80 -0.115 2.104 -16.401 1.00 0.00 C ATOM 483 O ASN A 80 0.873 1.824 -17.053 1.00 0.00 O ATOM 484 CB ASN A 80 -1.467 0.462 -17.744 1.00 0.00 C ATOM 485 CG ASN A 80 -2.447 -0.704 -17.597 1.00 0.00 C ATOM 486 OD1 ASN A 80 -3.368 -0.840 -18.375 1.00 0.00 O ATOM 487 ND2 ASN A 80 -2.285 -1.557 -16.623 1.00 0.00 N ATOM 0 H ASN A 80 -2.690 2.737 -17.063 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.257 0.518 -15.571 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.809 1.142 -18.524 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.489 0.092 -18.050 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.933 -2.338 -16.516 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.511 -1.443 -15.969 1.00 0.00 H new ATOM 494 N CYS A 81 -0.164 3.190 -15.665 1.00 0.00 N ATOM 495 CA CYS A 81 1.005 4.129 -15.599 1.00 0.00 C ATOM 496 C CYS A 81 1.449 4.542 -17.006 1.00 0.00 C ATOM 497 O CYS A 81 2.627 4.666 -17.281 1.00 0.00 O ATOM 498 CB CYS A 81 2.116 3.349 -14.891 1.00 0.00 C ATOM 499 SG CYS A 81 1.742 3.232 -13.124 1.00 0.00 S ATOM 0 H CYS A 81 -0.968 3.469 -15.103 1.00 0.00 H new ATOM 0 HA CYS A 81 0.754 5.048 -15.069 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.205 2.351 -15.321 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.075 3.847 -15.038 1.00 0.00 H new ATOM 504 N GLU A 82 0.513 4.752 -17.895 1.00 0.00 N ATOM 505 CA GLU A 82 0.871 5.155 -19.289 1.00 0.00 C ATOM 506 C GLU A 82 0.508 6.625 -19.533 1.00 0.00 C ATOM 507 O GLU A 82 0.281 7.034 -20.657 1.00 0.00 O ATOM 508 CB GLU A 82 0.049 4.233 -20.199 1.00 0.00 C ATOM 509 CG GLU A 82 -1.447 4.405 -19.912 1.00 0.00 C ATOM 510 CD GLU A 82 -2.259 3.812 -21.066 1.00 0.00 C ATOM 511 OE1 GLU A 82 -2.311 2.598 -21.164 1.00 0.00 O ATOM 512 OE2 GLU A 82 -2.814 4.583 -21.830 1.00 0.00 O ATOM 0 H GLU A 82 -0.487 4.662 -17.716 1.00 0.00 H new ATOM 0 HA GLU A 82 1.940 5.062 -19.480 1.00 0.00 H new ATOM 0 HB2 GLU A 82 0.255 4.463 -21.244 1.00 0.00 H new ATOM 0 HB3 GLU A 82 0.341 3.195 -20.037 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -1.708 3.909 -18.977 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -1.686 5.462 -19.790 1.00 0.00 H new ATOM 519 N THR A 83 0.451 7.418 -18.491 1.00 0.00 N ATOM 520 CA THR A 83 0.103 8.860 -18.660 1.00 0.00 C ATOM 521 C THR A 83 1.017 9.733 -17.797 1.00 0.00 C ATOM 522 O THR A 83 0.727 10.000 -16.646 1.00 0.00 O ATOM 523 CB THR A 83 -1.348 8.973 -18.191 1.00 0.00 C ATOM 524 OG1 THR A 83 -2.146 8.029 -18.889 1.00 0.00 O ATOM 525 CG2 THR A 83 -1.867 10.386 -18.467 1.00 0.00 C ATOM 0 H THR A 83 0.631 7.127 -17.530 1.00 0.00 H new ATOM 0 HA THR A 83 0.227 9.196 -19.689 1.00 0.00 H new ATOM 0 HB THR A 83 -1.400 8.771 -17.121 1.00 0.00 H new ATOM 0 HG1 THR A 83 -3.076 8.100 -18.588 1.00 0.00 H new ATOM 0 HG21 THR A 83 -2.901 10.466 -18.132 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.255 11.110 -17.929 1.00 0.00 H new ATOM 0 HG23 THR A 83 -1.815 10.590 -19.536 1.00 0.00 H new ATOM 533 N HIS A 84 2.117 10.181 -18.348 1.00 0.00 N ATOM 534 CA HIS A 84 3.057 11.041 -17.565 1.00 0.00 C ATOM 535 C HIS A 84 2.356 12.336 -17.144 1.00 0.00 C ATOM 536 O HIS A 84 1.953 13.130 -17.973 1.00 0.00 O ATOM 537 CB HIS A 84 4.216 11.347 -18.517 1.00 0.00 C ATOM 538 CG HIS A 84 5.440 11.706 -17.720 1.00 0.00 C ATOM 539 ND1 HIS A 84 6.633 11.013 -17.848 1.00 0.00 N ATOM 540 CD2 HIS A 84 5.671 12.681 -16.783 1.00 0.00 C ATOM 541 CE1 HIS A 84 7.521 11.576 -17.007 1.00 0.00 C ATOM 542 NE2 HIS A 84 6.985 12.598 -16.334 1.00 0.00 N ATOM 0 H HIS A 84 2.405 9.988 -19.307 1.00 0.00 H new ATOM 0 HA HIS A 84 3.401 10.549 -16.655 1.00 0.00 H new ATOM 0 HB2 HIS A 84 4.421 10.482 -19.147 1.00 0.00 H new ATOM 0 HB3 HIS A 84 3.948 12.169 -19.181 1.00 0.00 H new ATOM 0 HD2 HIS A 84 4.943 13.404 -16.445 1.00 0.00 H new ATOM 0 HE1 HIS A 84 8.542 11.242 -16.891 1.00 0.00 H new ATOM 0 HE2 HIS A 84 7.441 13.190 -15.640 1.00 0.00 H new ATOM 550 N LYS A 85 2.207 12.551 -15.861 1.00 0.00 N ATOM 551 CA LYS A 85 1.529 13.794 -15.378 1.00 0.00 C ATOM 552 C LYS A 85 2.300 15.036 -15.844 1.00 0.00 C ATOM 553 O LYS A 85 1.938 15.671 -16.816 1.00 0.00 O ATOM 554 CB LYS A 85 1.521 13.687 -13.848 1.00 0.00 C ATOM 555 CG LYS A 85 0.560 12.577 -13.419 1.00 0.00 C ATOM 556 CD LYS A 85 0.069 12.847 -11.996 1.00 0.00 C ATOM 557 CE LYS A 85 -0.141 11.519 -11.266 1.00 0.00 C ATOM 558 NZ LYS A 85 -0.460 11.900 -9.861 1.00 0.00 N ATOM 0 H LYS A 85 2.526 11.919 -15.126 1.00 0.00 H new ATOM 0 HA LYS A 85 0.518 13.891 -15.773 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.526 13.474 -13.483 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.216 14.637 -13.408 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.287 12.530 -14.104 1.00 0.00 H new ATOM 0 HG3 LYS A 85 1.061 11.610 -13.465 1.00 0.00 H new ATOM 0 HD2 LYS A 85 0.795 13.458 -11.460 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -0.864 13.410 -12.023 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -0.953 10.946 -11.714 1.00 0.00 H new ATOM 0 HE3 LYS A 85 0.753 10.896 -11.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -1.070 11.174 -9.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 0.421 11.978 -9.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -0.954 12.815 -9.853 1.00 0.00 H new ATOM 572 N ASP A 86 3.360 15.386 -15.158 1.00 0.00 N ATOM 573 CA ASP A 86 4.170 16.585 -15.544 1.00 0.00 C ATOM 574 C ASP A 86 5.353 16.720 -14.587 1.00 0.00 C ATOM 575 O ASP A 86 6.446 17.080 -14.979 1.00 0.00 O ATOM 576 CB ASP A 86 3.239 17.797 -15.398 1.00 0.00 C ATOM 577 CG ASP A 86 3.600 18.847 -16.449 1.00 0.00 C ATOM 578 OD1 ASP A 86 3.796 18.469 -17.593 1.00 0.00 O ATOM 579 OD2 ASP A 86 3.677 20.013 -16.094 1.00 0.00 O ATOM 0 H ASP A 86 3.703 14.887 -14.337 1.00 0.00 H new ATOM 0 HA ASP A 86 4.557 16.505 -16.560 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.201 17.488 -15.519 1.00 0.00 H new ATOM 0 HB3 ASP A 86 3.331 18.221 -14.398 1.00 0.00 H new ATOM 584 N ASP A 87 5.130 16.430 -13.331 1.00 0.00 N ATOM 585 CA ASP A 87 6.231 16.534 -12.324 1.00 0.00 C ATOM 586 C ASP A 87 5.804 15.883 -11.004 1.00 0.00 C ATOM 587 O ASP A 87 4.836 15.149 -10.949 1.00 0.00 O ATOM 588 CB ASP A 87 6.468 18.038 -12.139 1.00 0.00 C ATOM 589 CG ASP A 87 5.178 18.720 -11.671 1.00 0.00 C ATOM 590 OD1 ASP A 87 4.911 18.685 -10.481 1.00 0.00 O ATOM 591 OD2 ASP A 87 4.482 19.266 -12.511 1.00 0.00 O ATOM 0 H ASP A 87 4.231 16.125 -12.958 1.00 0.00 H new ATOM 0 HA ASP A 87 7.137 16.022 -12.649 1.00 0.00 H new ATOM 0 HB2 ASP A 87 7.261 18.202 -11.409 1.00 0.00 H new ATOM 0 HB3 ASP A 87 6.802 18.480 -13.078 1.00 0.00 H new ATOM 596 N GLY A 88 6.522 16.152 -9.943 1.00 0.00 N ATOM 597 CA GLY A 88 6.168 15.556 -8.621 1.00 0.00 C ATOM 598 C GLY A 88 5.944 16.672 -7.600 1.00 0.00 C ATOM 599 O GLY A 88 6.835 17.450 -7.316 1.00 0.00 O ATOM 0 H GLY A 88 7.340 16.761 -9.936 1.00 0.00 H new ATOM 0 HA2 GLY A 88 5.268 14.948 -8.714 1.00 0.00 H new ATOM 0 HA3 GLY A 88 6.966 14.895 -8.283 1.00 0.00 H new ATOM 603 N SER A 89 4.760 16.754 -7.048 1.00 0.00 N ATOM 604 CA SER A 89 4.468 17.818 -6.042 1.00 0.00 C ATOM 605 C SER A 89 4.940 17.378 -4.654 1.00 0.00 C ATOM 606 O SER A 89 5.909 17.892 -4.128 1.00 0.00 O ATOM 607 CB SER A 89 2.949 17.980 -6.066 1.00 0.00 C ATOM 608 OG SER A 89 2.339 16.710 -5.877 1.00 0.00 O ATOM 0 H SER A 89 3.981 16.128 -7.252 1.00 0.00 H new ATOM 0 HA SER A 89 4.981 18.753 -6.269 1.00 0.00 H new ATOM 0 HB2 SER A 89 2.633 18.669 -5.283 1.00 0.00 H new ATOM 0 HB3 SER A 89 2.632 18.411 -7.016 1.00 0.00 H new ATOM 0 HG SER A 89 1.364 16.810 -5.890 1.00 0.00 H new ATOM 614 N ALA A 90 4.259 16.431 -4.060 1.00 0.00 N ATOM 615 CA ALA A 90 4.660 15.949 -2.705 1.00 0.00 C ATOM 616 C ALA A 90 5.630 14.771 -2.827 1.00 0.00 C ATOM 617 O ALA A 90 5.345 13.872 -3.601 1.00 0.00 O ATOM 618 CB ALA A 90 3.357 15.503 -2.041 1.00 0.00 C ATOM 619 OXT ALA A 90 6.642 14.789 -2.146 1.00 0.00 O ATOM 0 H ALA A 90 3.440 15.970 -4.457 1.00 0.00 H new ATOM 0 HA ALA A 90 5.169 16.720 -2.127 1.00 0.00 H new ATOM 0 HB1 ALA A 90 3.568 15.134 -1.037 1.00 0.00 H new ATOM 0 HB2 ALA A 90 2.672 16.348 -1.980 1.00 0.00 H new ATOM 0 HB3 ALA A 90 2.901 14.708 -2.632 1.00 0.00 H new TER 625 ALA A 90 HETATM 626 C1 FUC A 91 8.976 -0.162 -8.493 1.00 0.00 C HETATM 627 C2 FUC A 91 10.438 0.226 -8.725 1.00 0.00 C HETATM 628 C3 FUC A 91 10.479 1.488 -9.590 1.00 0.00 C HETATM 629 C4 FUC A 91 9.726 2.605 -8.864 1.00 0.00 C HETATM 630 C5 FUC A 91 8.280 2.150 -8.633 1.00 0.00 C HETATM 631 C6 FUC A 91 7.449 3.172 -7.882 1.00 0.00 C HETATM 632 O2 FUC A 91 11.126 -0.835 -9.372 1.00 0.00 O HETATM 633 O3 FUC A 91 11.826 1.874 -9.822 1.00 0.00 O HETATM 634 O4 FUC A 91 10.357 2.888 -7.622 1.00 0.00 O HETATM 635 O5 FUC A 91 8.279 0.921 -7.856 1.00 0.00 O HETATM 0 HO4 FUC A 91 11.322 2.737 -7.703 1.00 0.00 H new HETATM 0 HO3 FUC A 91 12.405 1.084 -9.778 1.00 0.00 H new HETATM 0 HO2 FUC A 91 10.505 -1.321 -9.954 1.00 0.00 H new HETATM 0 H63 FUC A 91 7.897 3.358 -6.906 1.00 0.00 H new HETATM 0 H62 FUC A 91 7.416 4.102 -8.450 1.00 0.00 H new HETATM 0 H61 FUC A 91 6.436 2.791 -7.750 1.00 0.00 H new HETATM 0 H5 FUC A 91 7.838 2.009 -9.619 1.00 0.00 H new HETATM 0 H4 FUC A 91 9.734 3.513 -9.467 1.00 0.00 H new HETATM 0 H3 FUC A 91 10.007 1.293 -10.553 1.00 0.00 H new HETATM 0 H2 FUC A 91 10.926 0.419 -7.770 1.00 0.00 H new