USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 241 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 Single : A 6 GLN : amide:sc= 0.182 X(o=0.18,f=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.205 X(o=-0.2,f=-0.015) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 10.009 -4.242 -7.491 1.00 0.00 N ATOM 52 CA LEU A 4 9.118 -3.103 -7.168 1.00 0.00 C ATOM 53 C LEU A 4 9.139 -2.783 -5.639 1.00 0.00 C ATOM 54 O LEU A 4 8.907 -3.705 -4.847 1.00 0.00 O ATOM 55 CB LEU A 4 7.673 -3.451 -7.610 1.00 0.00 C ATOM 56 CG LEU A 4 7.429 -3.716 -9.123 1.00 0.00 C ATOM 57 CD1 LEU A 4 5.950 -4.055 -9.337 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.839 -2.553 -10.050 1.00 0.00 C ATOM 0 HA LEU A 4 9.473 -2.221 -7.700 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.356 -4.336 -7.058 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.021 -2.633 -7.302 1.00 0.00 H new ATOM 0 HG LEU A 4 8.073 -4.551 -9.399 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.769 -4.242 -10.395 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.694 -4.945 -8.762 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.334 -3.219 -9.006 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.634 -2.824 -11.086 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.269 -1.661 -9.789 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.904 -2.351 -9.931 1.00 0.00 H new ATOM 70 N PRO A 5 9.312 -1.507 -5.176 1.00 0.00 N ATOM 71 CA PRO A 5 9.032 -1.097 -3.768 1.00 0.00 C ATOM 72 C PRO A 5 7.590 -1.385 -3.248 1.00 0.00 C ATOM 73 O PRO A 5 6.709 -1.751 -4.025 1.00 0.00 O ATOM 74 CB PRO A 5 9.298 0.426 -3.823 1.00 0.00 C ATOM 75 CG PRO A 5 10.280 0.629 -4.971 1.00 0.00 C ATOM 76 CD PRO A 5 9.820 -0.396 -6.005 1.00 0.00 C ATOM 0 HA PRO A 5 9.644 -1.666 -3.069 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.375 0.979 -3.994 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.715 0.785 -2.882 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.237 1.645 -5.364 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.309 0.452 -4.658 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.044 0.008 -6.655 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.640 -0.716 -6.648 1.00 0.00 H new ATOM 84 N GLN A 6 7.339 -1.168 -1.947 1.00 0.00 N ATOM 85 CA GLN A 6 5.973 -1.084 -1.387 1.00 0.00 C ATOM 86 C GLN A 6 5.340 0.304 -1.698 1.00 0.00 C ATOM 87 O GLN A 6 6.008 1.346 -1.682 1.00 0.00 O ATOM 88 CB GLN A 6 6.078 -1.309 0.149 1.00 0.00 C ATOM 89 CG GLN A 6 6.026 -2.780 0.619 1.00 0.00 C ATOM 90 CD GLN A 6 4.634 -3.435 0.509 1.00 0.00 C ATOM 91 OE1 GLN A 6 3.684 -3.050 1.189 1.00 0.00 O ATOM 92 NE2 GLN A 6 4.482 -4.439 -0.335 1.00 0.00 N ATOM 0 H GLN A 6 8.074 -1.045 -1.251 1.00 0.00 H new ATOM 0 HA GLN A 6 5.331 -1.842 -1.836 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.012 -0.869 0.499 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.268 -0.764 0.633 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.735 -3.362 0.031 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.356 -2.829 1.657 1.00 0.00 H new ATOM 0 HE21 GLN A 6 5.271 -4.756 -0.898 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.575 -4.897 -0.424 1.00 0.00 H new ATOM 101 N CYS A 7 4.022 0.287 -1.949 1.00 0.00 N ATOM 102 CA CYS A 7 3.233 1.519 -2.222 1.00 0.00 C ATOM 103 C CYS A 7 3.060 2.416 -0.956 1.00 0.00 C ATOM 104 O CYS A 7 3.046 1.936 0.183 1.00 0.00 O ATOM 105 CB CYS A 7 1.850 1.127 -2.787 1.00 0.00 C ATOM 106 SG CYS A 7 1.944 0.417 -4.443 1.00 0.00 S ATOM 0 H CYS A 7 3.468 -0.569 -1.971 1.00 0.00 H new ATOM 0 HA CYS A 7 3.787 2.109 -2.953 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.379 0.409 -2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.210 2.009 -2.811 1.00 0.00 H new ATOM 111 N GLN A 8 2.923 3.731 -1.199 1.00 0.00 N ATOM 112 CA GLN A 8 2.817 4.766 -0.132 1.00 0.00 C ATOM 113 C GLN A 8 1.394 5.403 -0.115 1.00 0.00 C ATOM 114 O GLN A 8 0.704 5.292 0.904 1.00 0.00 O ATOM 115 CB GLN A 8 3.941 5.829 -0.304 1.00 0.00 C ATOM 116 CG GLN A 8 5.380 5.306 -0.076 1.00 0.00 C ATOM 117 CD GLN A 8 6.452 6.388 -0.276 1.00 0.00 C ATOM 118 OE1 GLN A 8 6.811 7.114 0.650 1.00 0.00 O ATOM 119 NE2 GLN A 8 6.990 6.523 -1.479 1.00 0.00 N ATOM 0 H GLN A 8 2.882 4.117 -2.142 1.00 0.00 H new ATOM 0 HA GLN A 8 2.959 4.293 0.840 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.877 6.243 -1.310 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.754 6.648 0.391 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.459 4.907 0.935 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.573 4.480 -0.761 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.689 5.918 -2.243 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.706 7.232 -1.641 1.00 0.00 H new ATOM 128 N GLY A 9 0.960 6.062 -1.208 1.00 0.00 N ATOM 129 CA GLY A 9 -0.368 6.707 -1.281 1.00 0.00 C ATOM 130 C GLY A 9 -0.437 7.618 -2.512 1.00 0.00 C ATOM 131 O GLY A 9 -0.053 8.787 -2.425 1.00 0.00 O ATOM 0 H GLY A 9 1.514 6.162 -2.059 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.148 5.948 -1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.550 7.288 -0.377 1.00 0.00 H new ATOM 135 N ASP A 10 -0.895 7.064 -3.659 1.00 0.00 N ATOM 136 CA ASP A 10 -0.850 7.729 -4.998 1.00 0.00 C ATOM 137 C ASP A 10 0.633 7.980 -5.427 1.00 0.00 C ATOM 138 O ASP A 10 1.198 9.047 -5.163 1.00 0.00 O ATOM 139 CB ASP A 10 -1.777 8.982 -5.059 1.00 0.00 C ATOM 140 CG ASP A 10 -2.031 9.520 -6.473 1.00 0.00 C ATOM 141 OD1 ASP A 10 -1.190 10.290 -6.989 1.00 0.00 O ATOM 142 OD2 ASP A 10 -3.071 9.173 -7.075 1.00 0.00 O ATOM 0 H ASP A 10 -1.312 6.134 -3.689 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.268 7.059 -5.749 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.735 8.732 -4.602 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.334 9.775 -4.457 1.00 0.00 H new ATOM 147 N ASP A 11 1.265 6.956 -6.026 1.00 0.00 N ATOM 148 CA ASP A 11 2.746 6.869 -6.125 1.00 0.00 C ATOM 149 C ASP A 11 3.321 7.556 -7.397 1.00 0.00 C ATOM 150 O ASP A 11 2.650 7.713 -8.422 1.00 0.00 O ATOM 151 CB ASP A 11 3.144 5.364 -6.090 1.00 0.00 C ATOM 152 CG ASP A 11 3.019 4.708 -4.707 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.912 4.242 -4.353 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.028 4.663 -3.970 1.00 0.00 O ATOM 0 H ASP A 11 0.777 6.169 -6.453 1.00 0.00 H new ATOM 0 HA ASP A 11 3.176 7.409 -5.281 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.518 4.818 -6.796 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.173 5.265 -6.434 1.00 0.00 H new ATOM 159 N GLN A 12 4.613 7.920 -7.304 1.00 0.00 N ATOM 160 CA GLN A 12 5.427 8.371 -8.470 1.00 0.00 C ATOM 161 C GLN A 12 5.886 7.196 -9.395 1.00 0.00 C ATOM 162 O GLN A 12 5.770 7.333 -10.616 1.00 0.00 O ATOM 163 CB GLN A 12 6.657 9.192 -7.989 1.00 0.00 C ATOM 164 CG GLN A 12 6.319 10.549 -7.327 1.00 0.00 C ATOM 165 CD GLN A 12 7.567 11.337 -6.898 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.166 12.068 -7.686 1.00 0.00 O ATOM 167 NE2 GLN A 12 7.988 11.213 -5.649 1.00 0.00 N ATOM 0 H GLN A 12 5.130 7.913 -6.425 1.00 0.00 H new ATOM 0 HA GLN A 12 4.777 9.005 -9.073 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.222 8.589 -7.278 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.310 9.374 -8.843 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.738 11.152 -8.024 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.689 10.374 -6.455 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.488 10.606 -5.000 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.813 11.725 -5.336 1.00 0.00 H new ATOM 176 N GLU A 13 6.393 6.072 -8.837 1.00 0.00 N ATOM 177 CA GLU A 13 6.783 4.862 -9.610 1.00 0.00 C ATOM 178 C GLU A 13 5.778 3.682 -9.419 1.00 0.00 C ATOM 179 O GLU A 13 4.848 3.723 -8.603 1.00 0.00 O ATOM 180 CB GLU A 13 8.247 4.476 -9.246 1.00 0.00 C ATOM 181 CG GLU A 13 8.530 4.045 -7.785 1.00 0.00 C ATOM 182 CD GLU A 13 9.978 3.596 -7.577 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.320 2.459 -7.974 1.00 0.00 O ATOM 184 OE2 GLU A 13 10.780 4.374 -7.016 1.00 0.00 O ATOM 0 H GLU A 13 6.545 5.975 -7.833 1.00 0.00 H new ATOM 0 HA GLU A 13 6.741 5.093 -10.674 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.553 3.662 -9.902 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.887 5.328 -9.475 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.311 4.877 -7.115 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.858 3.231 -7.513 1.00 0.00 H new ATOM 191 N LYS A 14 6.017 2.603 -10.188 1.00 0.00 N ATOM 192 CA LYS A 14 5.277 1.319 -10.057 1.00 0.00 C ATOM 193 C LYS A 14 5.697 0.586 -8.741 1.00 0.00 C ATOM 194 O LYS A 14 6.887 0.496 -8.414 1.00 0.00 O ATOM 195 CB LYS A 14 5.544 0.472 -11.333 1.00 0.00 C ATOM 196 CG LYS A 14 4.616 -0.751 -11.488 1.00 0.00 C ATOM 197 CD LYS A 14 4.894 -1.574 -12.760 1.00 0.00 C ATOM 198 CE LYS A 14 3.928 -2.764 -12.905 1.00 0.00 C ATOM 199 NZ LYS A 14 4.222 -3.558 -14.110 1.00 0.00 N ATOM 0 H LYS A 14 6.727 2.590 -10.920 1.00 0.00 H new ATOM 0 HA LYS A 14 4.203 1.491 -9.980 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.433 1.111 -12.209 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.579 0.129 -11.318 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.728 -1.395 -10.616 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.580 -0.412 -11.503 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.807 -0.929 -13.634 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.920 -1.942 -12.736 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.999 -3.401 -12.023 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.903 -2.397 -12.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.552 -4.351 -14.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.130 -2.956 -14.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.192 -3.928 -14.053 1.00 0.00 H new ATOM 213 N CYS A 15 4.696 0.119 -7.975 1.00 0.00 N ATOM 214 CA CYS A 15 4.896 -0.387 -6.592 1.00 0.00 C ATOM 215 C CYS A 15 3.881 -1.522 -6.254 1.00 0.00 C ATOM 216 O CYS A 15 2.898 -1.770 -6.961 1.00 0.00 O ATOM 217 CB CYS A 15 4.774 0.810 -5.613 1.00 0.00 C ATOM 218 SG CYS A 15 3.111 1.508 -5.645 1.00 0.00 S ATOM 0 H CYS A 15 3.726 0.079 -8.289 1.00 0.00 H new ATOM 0 HA CYS A 15 5.888 -0.828 -6.497 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.015 0.483 -4.602 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.499 1.578 -5.881 1.00 0.00 H new ATOM 223 N LEU A 16 4.134 -2.201 -5.123 1.00 0.00 N ATOM 224 CA LEU A 16 3.316 -3.339 -4.634 1.00 0.00 C ATOM 225 C LEU A 16 2.166 -2.813 -3.730 1.00 0.00 C ATOM 226 O LEU A 16 2.391 -2.360 -2.602 1.00 0.00 O ATOM 227 CB LEU A 16 4.213 -4.334 -3.844 1.00 0.00 C ATOM 228 CG LEU A 16 5.340 -5.074 -4.613 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.214 -5.877 -3.630 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.808 -5.997 -5.729 1.00 0.00 C ATOM 0 H LEU A 16 4.919 -1.978 -4.511 1.00 0.00 H new ATOM 0 HA LEU A 16 2.881 -3.861 -5.486 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.675 -3.786 -3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.563 -5.088 -3.399 1.00 0.00 H new ATOM 0 HG LEU A 16 5.941 -4.307 -5.102 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.001 -6.392 -4.180 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.663 -5.199 -2.904 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.597 -6.609 -3.109 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.645 -6.485 -6.228 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.154 -6.753 -5.295 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.248 -5.406 -6.454 1.00 0.00 H new ATOM 242 N CYS A 17 0.934 -2.888 -4.257 1.00 0.00 N ATOM 243 CA CYS A 17 -0.291 -2.431 -3.562 1.00 0.00 C ATOM 244 C CYS A 17 -0.867 -3.627 -2.766 1.00 0.00 C ATOM 245 O CYS A 17 -1.339 -4.599 -3.366 1.00 0.00 O ATOM 246 CB CYS A 17 -1.277 -1.895 -4.624 1.00 0.00 C ATOM 247 SG CYS A 17 -2.411 -0.731 -3.865 1.00 0.00 S ATOM 0 H CYS A 17 0.753 -3.270 -5.185 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.090 -1.625 -2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.728 -1.409 -5.431 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.832 -2.721 -5.068 1.00 0.00 H new ATOM 252 N ASN A 18 -0.720 -3.579 -1.422 1.00 0.00 N ATOM 253 CA ASN A 18 -0.815 -4.762 -0.516 1.00 0.00 C ATOM 254 C ASN A 18 0.481 -5.612 -0.700 1.00 0.00 C ATOM 255 O ASN A 18 1.492 -5.367 -0.037 1.00 0.00 O ATOM 256 CB ASN A 18 -2.202 -5.504 -0.568 1.00 0.00 C ATOM 257 CG ASN A 18 -2.357 -6.794 0.253 1.00 0.00 C ATOM 258 OD1 ASN A 18 -2.680 -7.868 -0.252 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.111 -6.696 1.535 1.00 0.00 N ATOM 0 H ASN A 18 -0.529 -2.710 -0.924 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.833 -4.453 0.529 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.969 -4.803 -0.238 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.415 -5.743 -1.610 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.186 -7.519 2.133 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.844 -5.797 1.936 1.00 0.00 H new ATOM 266 N LYS A 19 0.425 -6.569 -1.632 1.00 0.00 N ATOM 267 CA LYS A 19 1.607 -7.313 -2.152 1.00 0.00 C ATOM 268 C LYS A 19 1.425 -7.677 -3.669 1.00 0.00 C ATOM 269 O LYS A 19 1.692 -8.813 -4.076 1.00 0.00 O ATOM 270 CB LYS A 19 1.909 -8.535 -1.228 1.00 0.00 C ATOM 271 CG LYS A 19 0.775 -9.577 -1.047 1.00 0.00 C ATOM 272 CD LYS A 19 1.128 -10.697 -0.046 1.00 0.00 C ATOM 273 CE LYS A 19 0.009 -11.735 0.174 1.00 0.00 C ATOM 274 NZ LYS A 19 -1.151 -11.198 0.913 1.00 0.00 N ATOM 0 H LYS A 19 -0.452 -6.863 -2.062 1.00 0.00 H new ATOM 0 HA LYS A 19 2.491 -6.676 -2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.784 -9.051 -1.624 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.181 -8.156 -0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.127 -9.067 -0.708 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.544 -10.023 -2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.021 -11.213 -0.398 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.379 -10.244 0.913 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.327 -12.107 -0.794 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.416 -12.587 0.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.866 -11.945 1.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.843 -10.867 1.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.562 -10.403 0.383 1.00 0.00 H new ATOM 288 N ASP A 20 0.974 -6.717 -4.512 1.00 0.00 N ATOM 289 CA ASP A 20 0.486 -7.002 -5.889 1.00 0.00 C ATOM 290 C ASP A 20 0.897 -5.823 -6.811 1.00 0.00 C ATOM 291 O ASP A 20 0.540 -4.670 -6.550 1.00 0.00 O ATOM 292 CB ASP A 20 -1.062 -7.159 -5.904 1.00 0.00 C ATOM 293 CG ASP A 20 -1.607 -8.396 -5.173 1.00 0.00 C ATOM 294 OD1 ASP A 20 -1.627 -9.495 -5.771 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.006 -8.272 -3.993 1.00 0.00 O ATOM 0 H ASP A 20 0.937 -5.729 -4.262 1.00 0.00 H new ATOM 0 HA ASP A 20 0.927 -7.934 -6.242 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.505 -6.269 -5.456 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.396 -7.194 -6.941 1.00 0.00 H new ATOM 300 N GLU A 21 1.608 -6.119 -7.917 1.00 0.00 N ATOM 301 CA GLU A 21 2.156 -5.091 -8.845 1.00 0.00 C ATOM 302 C GLU A 21 1.074 -4.168 -9.488 1.00 0.00 C ATOM 303 O GLU A 21 0.073 -4.646 -10.031 1.00 0.00 O ATOM 304 CB GLU A 21 3.047 -5.790 -9.906 1.00 0.00 C ATOM 305 CG GLU A 21 2.393 -6.794 -10.884 1.00 0.00 C ATOM 306 CD GLU A 21 3.400 -7.362 -11.887 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.596 -6.750 -12.961 1.00 0.00 O ATOM 308 OE2 GLU A 21 4.005 -8.420 -11.605 1.00 0.00 O ATOM 0 H GLU A 21 1.822 -7.076 -8.198 1.00 0.00 H new ATOM 0 HA GLU A 21 2.764 -4.405 -8.255 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.523 -5.011 -10.502 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.841 -6.316 -9.376 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.946 -7.611 -10.318 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.585 -6.300 -11.423 1.00 0.00 H new ATOM 315 N CYS A 22 1.277 -2.845 -9.348 1.00 0.00 N ATOM 316 CA CYS A 22 0.227 -1.831 -9.610 1.00 0.00 C ATOM 317 C CYS A 22 0.852 -0.536 -10.220 1.00 0.00 C ATOM 318 O CYS A 22 1.806 -0.023 -9.621 1.00 0.00 O ATOM 319 CB CYS A 22 -0.501 -1.492 -8.295 1.00 0.00 C ATOM 320 SG CYS A 22 -1.977 -0.536 -8.661 1.00 0.00 S ATOM 0 H CYS A 22 2.168 -2.445 -9.052 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.485 -2.240 -10.327 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.769 -2.408 -7.768 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.158 -0.926 -7.637 1.00 0.00 H new ATOM 325 N PRO A 23 0.346 0.065 -11.342 1.00 0.00 N ATOM 326 CA PRO A 23 0.891 1.332 -11.909 1.00 0.00 C ATOM 327 C PRO A 23 0.904 2.590 -10.969 1.00 0.00 C ATOM 328 O PRO A 23 0.109 2.622 -10.022 1.00 0.00 O ATOM 329 CB PRO A 23 -0.020 1.571 -13.133 1.00 0.00 C ATOM 330 CG PRO A 23 -0.528 0.190 -13.532 1.00 0.00 C ATOM 331 CD PRO A 23 -0.705 -0.526 -12.196 1.00 0.00 C ATOM 0 HA PRO A 23 1.954 1.213 -12.118 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.846 2.237 -12.884 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.532 2.038 -13.949 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.467 0.252 -14.082 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.184 -0.329 -14.174 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.699 -0.360 -11.781 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.579 -1.604 -12.299 1.00 0.00 H new ATOM 339 N PRO A 24 1.741 3.648 -11.201 1.00 0.00 N ATOM 340 CA PRO A 24 1.758 4.877 -10.361 1.00 0.00 C ATOM 341 C PRO A 24 0.435 5.695 -10.396 1.00 0.00 C ATOM 342 O PRO A 24 -0.124 5.946 -11.470 1.00 0.00 O ATOM 343 CB PRO A 24 2.942 5.672 -10.942 1.00 0.00 C ATOM 344 CG PRO A 24 3.173 5.139 -12.355 1.00 0.00 C ATOM 345 CD PRO A 24 2.760 3.672 -12.271 1.00 0.00 C ATOM 0 HA PRO A 24 1.860 4.639 -9.302 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.720 6.739 -10.962 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.834 5.543 -10.329 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.575 5.680 -13.088 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.216 5.243 -12.655 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.353 3.317 -13.218 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.608 3.032 -12.029 1.00 0.00 H new ATOM 353 N GLY A 25 -0.055 6.070 -9.203 1.00 0.00 N ATOM 354 CA GLY A 25 -1.382 6.714 -9.054 1.00 0.00 C ATOM 355 C GLY A 25 -2.509 5.769 -8.582 1.00 0.00 C ATOM 356 O GLY A 25 -3.182 6.064 -7.590 1.00 0.00 O ATOM 0 H GLY A 25 0.444 5.940 -8.323 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.294 7.536 -8.343 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.669 7.150 -10.011 1.00 0.00 H new ATOM 360 N GLN A 26 -2.719 4.655 -9.309 1.00 0.00 N ATOM 361 CA GLN A 26 -3.850 3.709 -9.074 1.00 0.00 C ATOM 362 C GLN A 26 -3.834 2.857 -7.760 1.00 0.00 C ATOM 363 O GLN A 26 -4.853 2.217 -7.488 1.00 0.00 O ATOM 364 CB GLN A 26 -3.964 2.781 -10.321 1.00 0.00 C ATOM 365 CG GLN A 26 -4.424 3.497 -11.617 1.00 0.00 C ATOM 366 CD GLN A 26 -4.780 2.561 -12.782 1.00 0.00 C ATOM 367 OE1 GLN A 26 -5.948 2.386 -13.127 1.00 0.00 O ATOM 368 NE2 GLN A 26 -3.798 1.955 -13.429 1.00 0.00 N ATOM 0 H GLN A 26 -2.113 4.376 -10.080 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.723 4.345 -8.925 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.995 2.317 -10.502 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.665 1.977 -10.097 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.294 4.112 -11.386 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.633 4.173 -11.942 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.831 2.102 -13.141 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.008 1.341 -14.216 1.00 0.00 H new ATOM 377 N CYS A 27 -2.769 2.857 -6.924 1.00 0.00 N ATOM 378 CA CYS A 27 -2.787 2.174 -5.603 1.00 0.00 C ATOM 379 C CYS A 27 -3.564 3.019 -4.554 1.00 0.00 C ATOM 380 O CYS A 27 -3.134 4.109 -4.158 1.00 0.00 O ATOM 381 CB CYS A 27 -1.350 1.892 -5.133 1.00 0.00 C ATOM 382 SG CYS A 27 -1.400 0.968 -3.584 1.00 0.00 S ATOM 0 H CYS A 27 -1.886 3.321 -7.138 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.306 1.222 -5.710 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.812 1.324 -5.892 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.810 2.829 -4.994 1.00 0.00 H new ATOM 387 N ARG A 28 -4.725 2.487 -4.143 1.00 0.00 N ATOM 388 CA ARG A 28 -5.699 3.195 -3.273 1.00 0.00 C ATOM 389 C ARG A 28 -5.696 2.570 -1.853 1.00 0.00 C ATOM 390 O ARG A 28 -5.599 1.350 -1.701 1.00 0.00 O ATOM 391 CB ARG A 28 -7.114 3.078 -3.898 1.00 0.00 C ATOM 392 CG ARG A 28 -7.329 3.657 -5.314 1.00 0.00 C ATOM 393 CD ARG A 28 -6.932 5.134 -5.500 1.00 0.00 C ATOM 394 NE ARG A 28 -7.115 5.518 -6.916 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.629 6.642 -7.475 1.00 0.00 C ATOM 396 NH1 ARG A 28 -5.967 7.581 -6.802 1.00 0.00 N ATOM 397 NH2 ARG A 28 -6.821 6.824 -8.768 1.00 0.00 N ATOM 0 H ARG A 28 -5.024 1.547 -4.402 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.419 4.245 -3.192 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.382 2.022 -3.925 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.818 3.568 -3.226 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.760 3.055 -6.023 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.382 3.547 -5.575 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.542 5.769 -4.858 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.894 5.283 -5.203 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.648 4.885 -7.513 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.802 7.471 -5.801 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.625 8.410 -7.287 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.325 6.124 -9.312 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.466 7.665 -9.223 1.00 0.00 H new ATOM 411 N PHE A 29 -5.805 3.425 -0.821 1.00 0.00 N ATOM 412 CA PHE A 29 -5.567 3.021 0.592 1.00 0.00 C ATOM 413 C PHE A 29 -6.892 3.190 1.407 1.00 0.00 C ATOM 414 O PHE A 29 -7.146 4.303 1.882 1.00 0.00 O ATOM 415 CB PHE A 29 -4.379 3.851 1.174 1.00 0.00 C ATOM 416 CG PHE A 29 -2.975 3.348 0.774 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.485 3.538 -0.525 1.00 0.00 C ATOM 418 CD2 PHE A 29 -2.188 2.661 1.706 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.251 3.012 -0.895 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.946 2.151 1.338 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.489 2.313 0.035 1.00 0.00 C ATOM 0 H PHE A 29 -6.057 4.407 -0.932 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.283 1.971 0.656 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.484 4.886 0.848 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.453 3.850 2.261 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.068 4.096 -1.243 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.546 2.526 2.716 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.886 3.146 -1.902 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.339 1.630 2.063 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.463 1.894 -0.257 1.00 0.00 H new ATOM 431 N PRO A 30 -7.748 2.143 1.625 1.00 0.00 N ATOM 432 CA PRO A 30 -8.975 2.255 2.458 1.00 0.00 C ATOM 433 C PRO A 30 -8.691 2.208 3.993 1.00 0.00 C ATOM 434 O PRO A 30 -7.714 1.610 4.458 1.00 0.00 O ATOM 435 CB PRO A 30 -9.814 1.064 1.958 1.00 0.00 C ATOM 436 CG PRO A 30 -8.794 0.013 1.521 1.00 0.00 C ATOM 437 CD PRO A 30 -7.639 0.833 0.951 1.00 0.00 C ATOM 0 HA PRO A 30 -9.480 3.215 2.351 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.462 0.680 2.746 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.458 1.356 1.129 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.470 -0.602 2.361 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.211 -0.662 0.774 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.678 0.360 1.155 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.721 0.935 -0.131 1.00 0.00 H new ATOM 445 N ARG A 31 -9.580 2.859 4.762 1.00 0.00 N ATOM 446 CA ARG A 31 -9.383 3.111 6.216 1.00 0.00 C ATOM 447 C ARG A 31 -9.590 1.866 7.142 1.00 0.00 C ATOM 448 O ARG A 31 -10.033 0.795 6.711 1.00 0.00 O ATOM 449 CB ARG A 31 -10.255 4.351 6.606 1.00 0.00 C ATOM 450 CG ARG A 31 -11.798 4.327 6.405 1.00 0.00 C ATOM 451 CD ARG A 31 -12.638 3.345 7.254 1.00 0.00 C ATOM 452 NE ARG A 31 -12.504 3.531 8.724 1.00 0.00 N ATOM 453 CZ ARG A 31 -13.237 4.383 9.468 1.00 0.00 C ATOM 454 NH1 ARG A 31 -14.186 5.178 8.976 1.00 0.00 N ATOM 455 NH2 ARG A 31 -12.997 4.435 10.765 1.00 0.00 N ATOM 0 H ARG A 31 -10.459 3.229 4.401 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.330 3.332 6.390 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.071 4.554 7.661 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.871 5.203 6.046 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -12.173 5.333 6.595 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -11.992 4.107 5.355 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -13.688 3.454 6.981 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -12.347 2.325 7.001 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.802 2.970 9.207 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -14.395 5.165 7.978 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.703 5.800 9.598 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.275 3.842 11.174 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.533 5.069 11.358 1.00 0.00 H new ATOM 469 N GLY A 32 -9.246 2.037 8.435 1.00 0.00 N ATOM 470 CA GLY A 32 -9.587 1.066 9.500 1.00 0.00 C ATOM 471 C GLY A 32 -8.680 -0.177 9.511 1.00 0.00 C ATOM 472 O GLY A 32 -7.485 -0.075 9.807 1.00 0.00 O ATOM 0 H GLY A 32 -8.726 2.848 8.771 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.521 1.563 10.468 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.622 0.749 9.374 1.00 0.00 H new ATOM 476 N ASP A 33 -9.270 -1.331 9.162 1.00 0.00 N ATOM 477 CA ASP A 33 -8.502 -2.567 8.856 1.00 0.00 C ATOM 478 C ASP A 33 -8.950 -3.074 7.452 1.00 0.00 C ATOM 479 O ASP A 33 -9.662 -4.077 7.326 1.00 0.00 O ATOM 480 CB ASP A 33 -8.695 -3.581 10.020 1.00 0.00 C ATOM 481 CG ASP A 33 -7.783 -4.813 9.944 1.00 0.00 C ATOM 482 OD1 ASP A 33 -6.607 -4.721 10.360 1.00 0.00 O ATOM 483 OD2 ASP A 33 -8.239 -5.876 9.467 1.00 0.00 O ATOM 0 H ASP A 33 -10.281 -1.443 9.082 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.427 -2.398 8.794 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.516 -3.069 10.965 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.733 -3.912 10.029 1.00 0.00 H new ATOM 488 N ALA A 34 -8.501 -2.363 6.398 1.00 0.00 N ATOM 489 CA ALA A 34 -8.738 -2.742 4.987 1.00 0.00 C ATOM 490 C ALA A 34 -7.425 -2.502 4.196 1.00 0.00 C ATOM 491 O ALA A 34 -6.794 -1.440 4.280 1.00 0.00 O ATOM 492 CB ALA A 34 -9.909 -1.924 4.415 1.00 0.00 C ATOM 0 H ALA A 34 -7.960 -1.504 6.501 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.012 -3.794 4.907 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.078 -2.208 3.376 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -10.809 -2.122 4.996 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.670 -0.862 4.467 1.00 0.00 H new ATOM 498 N ASP A 35 -7.028 -3.524 3.425 1.00 0.00 N ATOM 499 CA ASP A 35 -5.698 -3.573 2.753 1.00 0.00 C ATOM 500 C ASP A 35 -5.657 -2.750 1.416 1.00 0.00 C ATOM 501 O ASP A 35 -6.705 -2.617 0.771 1.00 0.00 O ATOM 502 CB ASP A 35 -5.270 -5.039 2.480 1.00 0.00 C ATOM 503 CG ASP A 35 -5.048 -5.912 3.726 1.00 0.00 C ATOM 504 OD1 ASP A 35 -3.975 -5.800 4.360 1.00 0.00 O ATOM 505 OD2 ASP A 35 -5.947 -6.709 4.074 1.00 0.00 O ATOM 0 H ASP A 35 -7.609 -4.343 3.243 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.993 -3.109 3.442 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.032 -5.511 1.859 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.348 -5.027 1.899 1.00 0.00 H new ATOM 510 N PRO A 36 -4.490 -2.208 0.943 1.00 0.00 N ATOM 511 CA PRO A 36 -4.413 -1.382 -0.291 1.00 0.00 C ATOM 512 C PRO A 36 -4.763 -2.143 -1.603 1.00 0.00 C ATOM 513 O PRO A 36 -4.127 -3.149 -1.933 1.00 0.00 O ATOM 514 CB PRO A 36 -2.963 -0.854 -0.298 1.00 0.00 C ATOM 515 CG PRO A 36 -2.426 -1.072 1.115 1.00 0.00 C ATOM 516 CD PRO A 36 -3.207 -2.258 1.671 1.00 0.00 C ATOM 0 HA PRO A 36 -5.161 -0.590 -0.271 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.358 -1.387 -1.031 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.934 0.202 -0.567 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.356 -1.279 1.100 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.570 -0.184 1.731 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.684 -3.198 1.496 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.354 -2.171 2.747 1.00 0.00 H new ATOM 524 N TYR A 37 -5.785 -1.656 -2.328 1.00 0.00 N ATOM 525 CA TYR A 37 -6.270 -2.297 -3.581 1.00 0.00 C ATOM 526 C TYR A 37 -5.730 -1.539 -4.825 1.00 0.00 C ATOM 527 O TYR A 37 -5.730 -0.303 -4.869 1.00 0.00 O ATOM 528 CB TYR A 37 -7.824 -2.418 -3.581 1.00 0.00 C ATOM 529 CG TYR A 37 -8.661 -1.120 -3.585 1.00 0.00 C ATOM 530 CD1 TYR A 37 -9.025 -0.514 -4.792 1.00 0.00 C ATOM 531 CD2 TYR A 37 -9.037 -0.525 -2.377 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.749 0.676 -4.790 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.760 0.665 -2.374 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.123 1.262 -3.581 1.00 0.00 C ATOM 535 OH TYR A 37 -10.803 2.452 -3.579 1.00 0.00 O ATOM 0 H TYR A 37 -6.300 -0.814 -2.072 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.879 -3.313 -3.631 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -8.112 -3.001 -4.456 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -8.112 -2.996 -2.703 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.744 -0.971 -5.729 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.765 -0.991 -1.441 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -10.021 1.145 -5.724 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.039 1.125 -1.438 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.988 2.721 -2.655 1.00 0.00 H new ATOM 545 N CYS A 38 -5.334 -2.300 -5.860 1.00 0.00 N ATOM 546 CA CYS A 38 -4.967 -1.727 -7.177 1.00 0.00 C ATOM 547 C CYS A 38 -6.248 -1.485 -8.022 1.00 0.00 C ATOM 548 O CYS A 38 -7.020 -2.413 -8.291 1.00 0.00 O ATOM 549 CB CYS A 38 -3.994 -2.675 -7.897 1.00 0.00 C ATOM 550 SG CYS A 38 -3.326 -1.835 -9.339 1.00 0.00 S ATOM 0 H CYS A 38 -5.258 -3.316 -5.815 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.470 -0.767 -7.037 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.188 -2.970 -7.225 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.509 -3.588 -8.197 1.00 0.00 H new ATOM 555 N GLU A 39 -6.460 -0.221 -8.425 1.00 0.00 N ATOM 556 CA GLU A 39 -7.673 0.207 -9.168 1.00 0.00 C ATOM 557 C GLU A 39 -7.551 -0.141 -10.672 1.00 0.00 C ATOM 558 O GLU A 39 -6.525 0.188 -11.310 1.00 0.00 O ATOM 559 CB GLU A 39 -7.884 1.723 -8.915 1.00 0.00 C ATOM 560 CG GLU A 39 -9.237 2.281 -9.404 1.00 0.00 C ATOM 561 CD GLU A 39 -9.404 3.768 -9.083 1.00 0.00 C ATOM 562 OE1 GLU A 39 -9.879 4.098 -7.974 1.00 0.00 O ATOM 563 OE2 GLU A 39 -9.055 4.614 -9.936 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.496 -0.753 -11.217 1.00 0.00 O ATOM 0 H GLU A 39 -5.801 0.537 -8.249 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.552 -0.330 -8.812 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.794 1.914 -7.846 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.082 2.274 -9.406 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.321 2.133 -10.481 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.048 1.719 -8.941 1.00 0.00 H new