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= 0.222 X(o=0.22,f=-0.0028) 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 K(o=0,f=-0.54) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 9.933 -4.364 -7.217 1.00 0.00 N ATOM 52 CA LEU A 4 9.101 -3.147 -7.069 1.00 0.00 C ATOM 53 C LEU A 4 9.030 -2.675 -5.578 1.00 0.00 C ATOM 54 O LEU A 4 8.672 -3.503 -4.731 1.00 0.00 O ATOM 55 CB LEU A 4 7.671 -3.442 -7.596 1.00 0.00 C ATOM 56 CG LEU A 4 7.509 -3.762 -9.110 1.00 0.00 C ATOM 57 CD1 LEU A 4 6.029 -4.057 -9.400 1.00 0.00 C ATOM 58 CD2 LEU A 4 8.000 -2.637 -10.044 1.00 0.00 C ATOM 0 HA LEU A 4 9.558 -2.345 -7.648 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.273 -4.285 -7.031 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.045 -2.580 -7.367 1.00 0.00 H new ATOM 0 HG LEU A 4 8.138 -4.627 -9.318 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.904 -4.283 -10.459 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.705 -4.912 -8.806 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.427 -3.186 -9.141 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.853 -2.936 -11.082 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.435 -1.726 -9.845 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.059 -2.453 -9.866 1.00 0.00 H new ATOM 70 N PRO A 5 9.293 -1.381 -5.214 1.00 0.00 N ATOM 71 CA PRO A 5 9.032 -0.837 -3.848 1.00 0.00 C ATOM 72 C PRO A 5 7.598 -1.056 -3.287 1.00 0.00 C ATOM 73 O PRO A 5 6.694 -1.430 -4.031 1.00 0.00 O ATOM 74 CB PRO A 5 9.324 0.667 -4.038 1.00 0.00 C ATOM 75 CG PRO A 5 10.332 0.739 -5.179 1.00 0.00 C ATOM 76 CD PRO A 5 9.880 -0.374 -6.121 1.00 0.00 C ATOM 0 HA PRO A 5 9.643 -1.351 -3.106 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.415 1.217 -4.281 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.729 1.107 -3.127 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.315 1.712 -5.670 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.351 0.578 -4.826 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.150 -0.014 -6.846 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.716 -0.784 -6.687 1.00 0.00 H new ATOM 84 N GLN A 6 7.383 -0.800 -1.988 1.00 0.00 N ATOM 85 CA GLN A 6 6.028 -0.813 -1.382 1.00 0.00 C ATOM 86 C GLN A 6 5.359 0.578 -1.568 1.00 0.00 C ATOM 87 O GLN A 6 5.974 1.633 -1.371 1.00 0.00 O ATOM 88 CB GLN A 6 6.144 -1.245 0.102 1.00 0.00 C ATOM 89 CG GLN A 6 4.821 -1.584 0.829 1.00 0.00 C ATOM 90 CD GLN A 6 4.097 -2.853 0.333 1.00 0.00 C ATOM 91 OE1 GLN A 6 4.693 -3.913 0.138 1.00 0.00 O ATOM 92 NE2 GLN A 6 2.792 -2.783 0.142 1.00 0.00 N ATOM 0 H GLN A 6 8.129 -0.580 -1.328 1.00 0.00 H new ATOM 0 HA GLN A 6 5.382 -1.537 -1.880 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.794 -2.118 0.153 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.640 -0.445 0.652 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.030 -1.698 1.893 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.143 -0.737 0.727 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.299 -1.905 0.304 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.277 -3.607 -0.167 1.00 0.00 H new ATOM 101 N CYS A 7 4.074 0.537 -1.951 1.00 0.00 N ATOM 102 CA CYS A 7 3.263 1.751 -2.240 1.00 0.00 C ATOM 103 C CYS A 7 3.010 2.631 -0.975 1.00 0.00 C ATOM 104 O CYS A 7 2.944 2.133 0.155 1.00 0.00 O ATOM 105 CB CYS A 7 1.902 1.340 -2.853 1.00 0.00 C ATOM 106 SG CYS A 7 2.025 0.603 -4.496 1.00 0.00 S ATOM 0 H CYS A 7 3.559 -0.335 -2.072 1.00 0.00 H new ATOM 0 HA CYS A 7 3.838 2.351 -2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.414 0.631 -2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.260 2.219 -2.908 1.00 0.00 H new ATOM 111 N GLN A 8 2.855 3.946 -1.205 1.00 0.00 N ATOM 112 CA GLN A 8 2.602 4.952 -0.134 1.00 0.00 C ATOM 113 C GLN A 8 1.171 5.560 -0.254 1.00 0.00 C ATOM 114 O GLN A 8 0.407 5.479 0.714 1.00 0.00 O ATOM 115 CB GLN A 8 3.704 6.051 -0.154 1.00 0.00 C ATOM 116 CG GLN A 8 5.116 5.564 0.248 1.00 0.00 C ATOM 117 CD GLN A 8 6.175 6.676 0.186 1.00 0.00 C ATOM 118 OE1 GLN A 8 6.734 6.968 -0.870 1.00 0.00 O ATOM 119 NE2 GLN A 8 6.476 7.320 1.302 1.00 0.00 N ATOM 0 H GLN A 8 2.900 4.353 -2.139 1.00 0.00 H new ATOM 0 HA GLN A 8 2.650 4.449 0.832 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.754 6.477 -1.156 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.407 6.855 0.520 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.081 5.160 1.260 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.414 4.749 -0.411 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.009 7.074 2.175 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.175 8.063 1.289 1.00 0.00 H new ATOM 128 N GLY A 9 0.811 6.166 -1.404 1.00 0.00 N ATOM 129 CA GLY A 9 -0.520 6.781 -1.608 1.00 0.00 C ATOM 130 C GLY A 9 -0.467 7.714 -2.823 1.00 0.00 C ATOM 131 O GLY A 9 -0.085 8.879 -2.679 1.00 0.00 O ATOM 0 H GLY A 9 1.428 6.244 -2.212 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.271 6.006 -1.763 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.815 7.339 -0.719 1.00 0.00 H new ATOM 135 N ASP A 10 -0.807 7.182 -4.018 1.00 0.00 N ATOM 136 CA ASP A 10 -0.601 7.848 -5.336 1.00 0.00 C ATOM 137 C ASP A 10 0.918 8.086 -5.600 1.00 0.00 C ATOM 138 O ASP A 10 1.481 9.114 -5.208 1.00 0.00 O ATOM 139 CB ASP A 10 -1.460 9.125 -5.544 1.00 0.00 C ATOM 140 CG ASP A 10 -2.972 8.885 -5.656 1.00 0.00 C ATOM 141 OD1 ASP A 10 -3.634 8.674 -4.615 1.00 0.00 O ATOM 142 OD2 ASP A 10 -3.503 8.911 -6.788 1.00 0.00 O ATOM 0 H ASP A 10 -1.240 6.262 -4.102 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.970 7.158 -6.095 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.277 9.806 -4.713 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.120 9.629 -6.449 1.00 0.00 H new ATOM 147 N ASP A 11 1.572 7.087 -6.214 1.00 0.00 N ATOM 148 CA ASP A 11 3.055 6.987 -6.248 1.00 0.00 C ATOM 149 C ASP A 11 3.667 7.647 -7.518 1.00 0.00 C ATOM 150 O ASP A 11 2.990 7.904 -8.518 1.00 0.00 O ATOM 151 CB ASP A 11 3.428 5.478 -6.154 1.00 0.00 C ATOM 152 CG ASP A 11 3.227 4.862 -4.760 1.00 0.00 C ATOM 153 OD1 ASP A 11 2.107 4.390 -4.463 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.187 4.858 -3.958 1.00 0.00 O ATOM 0 H ASP A 11 1.098 6.326 -6.701 1.00 0.00 H new ATOM 0 HA ASP A 11 3.475 7.537 -5.405 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.828 4.922 -6.874 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.471 5.355 -6.446 1.00 0.00 H new ATOM 159 N GLN A 12 4.990 7.891 -7.455 1.00 0.00 N ATOM 160 CA GLN A 12 5.805 8.299 -8.637 1.00 0.00 C ATOM 161 C GLN A 12 6.134 7.100 -9.586 1.00 0.00 C ATOM 162 O GLN A 12 5.927 7.235 -10.796 1.00 0.00 O ATOM 163 CB GLN A 12 7.106 9.016 -8.180 1.00 0.00 C ATOM 164 CG GLN A 12 6.891 10.396 -7.514 1.00 0.00 C ATOM 165 CD GLN A 12 8.207 11.093 -7.135 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.838 11.760 -7.953 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.651 10.962 -5.895 1.00 0.00 N ATOM 0 H GLN A 12 5.530 7.814 -6.593 1.00 0.00 H new ATOM 0 HA GLN A 12 5.200 8.997 -9.215 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.633 8.369 -7.479 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.756 9.144 -9.046 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.330 11.037 -8.193 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.282 10.270 -6.619 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.124 10.408 -5.220 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.520 11.415 -5.614 1.00 0.00 H new ATOM 176 N GLU A 13 6.625 5.956 -9.057 1.00 0.00 N ATOM 177 CA GLU A 13 6.903 4.726 -9.847 1.00 0.00 C ATOM 178 C GLU A 13 5.879 3.582 -9.551 1.00 0.00 C ATOM 179 O GLU A 13 5.000 3.678 -8.686 1.00 0.00 O ATOM 180 CB GLU A 13 8.385 4.308 -9.612 1.00 0.00 C ATOM 181 CG GLU A 13 8.788 3.870 -8.181 1.00 0.00 C ATOM 182 CD GLU A 13 10.230 3.367 -8.107 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.475 2.186 -8.439 1.00 0.00 O ATOM 184 OE2 GLU A 13 11.126 4.147 -7.715 1.00 0.00 O ATOM 0 H GLU A 13 6.842 5.856 -8.065 1.00 0.00 H new ATOM 0 HA GLU A 13 6.769 4.937 -10.908 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.615 3.487 -10.292 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.020 5.146 -9.898 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.665 4.711 -7.499 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.114 3.083 -7.842 1.00 0.00 H new ATOM 191 N LYS A 14 6.044 2.471 -10.294 1.00 0.00 N ATOM 192 CA LYS A 14 5.272 1.216 -10.090 1.00 0.00 C ATOM 193 C LYS A 14 5.711 0.510 -8.766 1.00 0.00 C ATOM 194 O LYS A 14 6.905 0.415 -8.458 1.00 0.00 O ATOM 195 CB LYS A 14 5.473 0.317 -11.343 1.00 0.00 C ATOM 196 CG LYS A 14 4.487 -0.867 -11.434 1.00 0.00 C ATOM 197 CD LYS A 14 4.674 -1.741 -12.687 1.00 0.00 C ATOM 198 CE LYS A 14 3.577 -2.814 -12.811 1.00 0.00 C ATOM 199 NZ LYS A 14 3.788 -3.671 -13.990 1.00 0.00 N ATOM 0 H LYS A 14 6.718 2.412 -11.058 1.00 0.00 H new ATOM 0 HA LYS A 14 4.209 1.429 -9.980 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.370 0.931 -12.238 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.491 -0.072 -11.338 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.601 -1.491 -10.548 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.468 -0.480 -11.422 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.665 -1.109 -13.575 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.651 -2.224 -12.650 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.565 -3.429 -11.911 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.602 -2.332 -12.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.031 -4.382 -14.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.775 -3.087 -14.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.708 -4.150 -13.911 1.00 0.00 H new ATOM 213 N CYS A 15 4.719 0.068 -7.973 1.00 0.00 N ATOM 214 CA CYS A 15 4.936 -0.402 -6.580 1.00 0.00 C ATOM 215 C CYS A 15 3.895 -1.498 -6.183 1.00 0.00 C ATOM 216 O CYS A 15 2.872 -1.716 -6.841 1.00 0.00 O ATOM 217 CB CYS A 15 4.876 0.831 -5.636 1.00 0.00 C ATOM 218 SG CYS A 15 3.258 1.620 -5.692 1.00 0.00 S ATOM 0 H CYS A 15 3.745 0.024 -8.272 1.00 0.00 H new ATOM 0 HA CYS A 15 5.915 -0.872 -6.493 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.096 0.521 -4.615 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.644 1.550 -5.924 1.00 0.00 H new ATOM 223 N LEU A 16 4.168 -2.169 -5.051 1.00 0.00 N ATOM 224 CA LEU A 16 3.307 -3.236 -4.475 1.00 0.00 C ATOM 225 C LEU A 16 2.104 -2.615 -3.710 1.00 0.00 C ATOM 226 O LEU A 16 2.288 -1.888 -2.730 1.00 0.00 O ATOM 227 CB LEU A 16 4.137 -4.092 -3.472 1.00 0.00 C ATOM 228 CG LEU A 16 5.296 -4.954 -4.041 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.246 -5.382 -2.905 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.772 -6.182 -4.810 1.00 0.00 C ATOM 0 H LEU A 16 5.004 -1.988 -4.496 1.00 0.00 H new ATOM 0 HA LEU A 16 2.938 -3.856 -5.292 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.556 -3.419 -2.724 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.449 -4.758 -2.951 1.00 0.00 H new ATOM 0 HG LEU A 16 5.850 -4.342 -4.753 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.055 -5.986 -3.316 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.662 -4.496 -2.425 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.694 -5.967 -2.170 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.614 -6.759 -5.192 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.180 -6.805 -4.140 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.151 -5.852 -5.643 1.00 0.00 H new ATOM 242 N CYS A 17 0.881 -2.931 -4.158 1.00 0.00 N ATOM 243 CA CYS A 17 -0.374 -2.488 -3.500 1.00 0.00 C ATOM 244 C CYS A 17 -0.934 -3.701 -2.714 1.00 0.00 C ATOM 245 O CYS A 17 -1.445 -4.648 -3.319 1.00 0.00 O ATOM 246 CB CYS A 17 -1.341 -1.960 -4.583 1.00 0.00 C ATOM 247 SG CYS A 17 -2.477 -0.778 -3.853 1.00 0.00 S ATOM 0 H CYS A 17 0.725 -3.502 -4.989 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.217 -1.671 -2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.778 -1.489 -5.389 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.896 -2.788 -5.024 1.00 0.00 H new ATOM 252 N ASN A 18 -0.741 -3.695 -1.374 1.00 0.00 N ATOM 253 CA ASN A 18 -0.852 -4.895 -0.490 1.00 0.00 C ATOM 254 C ASN A 18 0.402 -5.793 -0.738 1.00 0.00 C ATOM 255 O ASN A 18 1.456 -5.590 -0.130 1.00 0.00 O ATOM 256 CB ASN A 18 -2.270 -5.579 -0.511 1.00 0.00 C ATOM 257 CG ASN A 18 -2.451 -6.880 0.289 1.00 0.00 C ATOM 258 OD1 ASN A 18 -2.824 -7.931 -0.230 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.174 -6.818 1.568 1.00 0.00 N ATOM 0 H ASN A 18 -0.500 -2.846 -0.862 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.819 -4.611 0.562 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.996 -4.855 -0.142 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.526 -5.786 -1.550 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.266 -7.650 2.151 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.866 -5.938 1.981 1.00 0.00 H new ATOM 266 N LYS A 19 0.265 -6.744 -1.667 1.00 0.00 N ATOM 267 CA LYS A 19 1.400 -7.501 -2.267 1.00 0.00 C ATOM 268 C LYS A 19 1.124 -7.809 -3.778 1.00 0.00 C ATOM 269 O LYS A 19 1.254 -8.954 -4.226 1.00 0.00 O ATOM 270 CB LYS A 19 1.726 -8.754 -1.396 1.00 0.00 C ATOM 271 CG LYS A 19 0.574 -9.765 -1.163 1.00 0.00 C ATOM 272 CD LYS A 19 0.968 -10.930 -0.237 1.00 0.00 C ATOM 273 CE LYS A 19 -0.193 -11.911 -0.001 1.00 0.00 C ATOM 274 NZ LYS A 19 0.209 -13.019 0.883 1.00 0.00 N ATOM 0 H LYS A 19 -0.643 -7.023 -2.037 1.00 0.00 H new ATOM 0 HA LYS A 19 2.304 -6.891 -2.262 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.555 -9.286 -1.863 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.077 -8.409 -0.423 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.280 -9.241 -0.734 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.251 -10.166 -2.124 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.811 -11.467 -0.672 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.304 -10.532 0.720 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.036 -11.379 0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.533 -12.311 -0.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.596 -13.662 1.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.998 -13.540 0.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.510 -12.638 1.803 1.00 0.00 H new ATOM 288 N ASP A 20 0.752 -6.777 -4.567 1.00 0.00 N ATOM 289 CA ASP A 20 0.234 -6.948 -5.951 1.00 0.00 C ATOM 290 C ASP A 20 0.780 -5.780 -6.812 1.00 0.00 C ATOM 291 O ASP A 20 0.517 -4.609 -6.522 1.00 0.00 O ATOM 292 CB ASP A 20 -1.322 -6.934 -5.978 1.00 0.00 C ATOM 293 CG ASP A 20 -2.006 -8.106 -5.256 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.168 -9.184 -5.869 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.374 -7.953 -4.069 1.00 0.00 O ATOM 0 H ASP A 20 0.800 -5.803 -4.268 1.00 0.00 H new ATOM 0 HA ASP A 20 0.562 -7.910 -6.343 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.668 -6.002 -5.530 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.650 -6.929 -7.017 1.00 0.00 H new ATOM 300 N GLU A 21 1.505 -6.101 -7.900 1.00 0.00 N ATOM 301 CA GLU A 21 2.136 -5.093 -8.796 1.00 0.00 C ATOM 302 C GLU A 21 1.109 -4.127 -9.469 1.00 0.00 C ATOM 303 O GLU A 21 0.128 -4.572 -10.074 1.00 0.00 O ATOM 304 CB GLU A 21 3.025 -5.841 -9.828 1.00 0.00 C ATOM 305 CG GLU A 21 2.339 -6.781 -10.851 1.00 0.00 C ATOM 306 CD GLU A 21 3.348 -7.465 -11.777 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.691 -6.887 -12.831 1.00 0.00 O ATOM 308 OE2 GLU A 21 3.804 -8.584 -11.452 1.00 0.00 O ATOM 0 H GLU A 21 1.674 -7.064 -8.189 1.00 0.00 H new ATOM 0 HA GLU A 21 2.759 -4.432 -8.193 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.584 -5.092 -10.389 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.753 -6.431 -9.272 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.766 -7.540 -10.317 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.630 -6.208 -11.449 1.00 0.00 H new ATOM 315 N CYS A 22 1.318 -2.811 -9.278 1.00 0.00 N ATOM 316 CA CYS A 22 0.275 -1.785 -9.535 1.00 0.00 C ATOM 317 C CYS A 22 0.910 -0.485 -10.119 1.00 0.00 C ATOM 318 O CYS A 22 1.797 0.069 -9.457 1.00 0.00 O ATOM 319 CB CYS A 22 -0.472 -1.468 -8.224 1.00 0.00 C ATOM 320 SG CYS A 22 -1.931 -0.482 -8.587 1.00 0.00 S ATOM 0 H CYS A 22 2.202 -2.426 -8.945 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.430 -2.178 -10.268 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.760 -2.393 -7.725 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.184 -0.928 -7.541 1.00 0.00 H new ATOM 325 N PRO A 23 0.481 0.072 -11.295 1.00 0.00 N ATOM 326 CA PRO A 23 1.022 1.348 -11.849 1.00 0.00 C ATOM 327 C PRO A 23 0.948 2.623 -10.934 1.00 0.00 C ATOM 328 O PRO A 23 0.110 2.643 -10.024 1.00 0.00 O ATOM 329 CB PRO A 23 0.186 1.531 -13.133 1.00 0.00 C ATOM 330 CG PRO A 23 -0.205 0.119 -13.556 1.00 0.00 C ATOM 331 CD PRO A 23 -0.449 -0.595 -12.229 1.00 0.00 C ATOM 0 HA PRO A 23 2.100 1.263 -11.987 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.695 2.145 -12.946 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.763 2.030 -13.911 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.098 0.120 -14.181 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.587 -0.362 -14.131 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.484 -0.493 -11.904 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.243 -1.663 -12.305 1.00 0.00 H new ATOM 339 N PRO A 24 1.769 3.699 -11.140 1.00 0.00 N ATOM 340 CA PRO A 24 1.759 4.914 -10.279 1.00 0.00 C ATOM 341 C PRO A 24 0.425 5.718 -10.315 1.00 0.00 C ATOM 342 O PRO A 24 -0.112 5.993 -11.394 1.00 0.00 O ATOM 343 CB PRO A 24 2.945 5.729 -10.827 1.00 0.00 C ATOM 344 CG PRO A 24 3.220 5.215 -12.238 1.00 0.00 C ATOM 345 CD PRO A 24 2.812 3.747 -12.185 1.00 0.00 C ATOM 0 HA PRO A 24 1.847 4.661 -9.222 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.708 6.793 -10.843 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.823 5.607 -10.193 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.641 5.763 -12.982 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.271 5.327 -12.505 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.429 3.405 -13.146 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.658 3.107 -11.933 1.00 0.00 H new ATOM 353 N GLY A 25 -0.101 6.053 -9.123 1.00 0.00 N ATOM 354 CA GLY A 25 -1.445 6.671 -8.993 1.00 0.00 C ATOM 355 C GLY A 25 -2.581 5.702 -8.588 1.00 0.00 C ATOM 356 O GLY A 25 -3.307 5.975 -7.629 1.00 0.00 O ATOM 0 H GLY A 25 0.378 5.909 -8.234 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.390 7.470 -8.253 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.707 7.135 -9.944 1.00 0.00 H new ATOM 360 N GLN A 26 -2.735 4.589 -9.332 1.00 0.00 N ATOM 361 CA GLN A 26 -3.826 3.587 -9.137 1.00 0.00 C ATOM 362 C GLN A 26 -3.898 2.850 -7.757 1.00 0.00 C ATOM 363 O GLN A 26 -4.981 2.358 -7.430 1.00 0.00 O ATOM 364 CB GLN A 26 -3.743 2.541 -10.290 1.00 0.00 C ATOM 365 CG GLN A 26 -3.997 3.103 -11.710 1.00 0.00 C ATOM 366 CD GLN A 26 -4.122 2.014 -12.789 1.00 0.00 C ATOM 367 OE1 GLN A 26 -3.234 1.188 -12.986 1.00 0.00 O ATOM 368 NE2 GLN A 26 -5.222 1.986 -13.519 1.00 0.00 N ATOM 0 H GLN A 26 -2.104 4.349 -10.096 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.745 4.174 -9.151 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.755 2.080 -10.270 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.468 1.750 -10.095 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.910 3.698 -11.698 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.182 3.776 -11.977 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.960 2.671 -13.356 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.334 1.279 -14.246 1.00 0.00 H new ATOM 377 N CYS A 27 -2.818 2.777 -6.943 1.00 0.00 N ATOM 378 CA CYS A 27 -2.854 2.127 -5.606 1.00 0.00 C ATOM 379 C CYS A 27 -3.627 2.985 -4.563 1.00 0.00 C ATOM 380 O CYS A 27 -3.201 4.084 -4.190 1.00 0.00 O ATOM 381 CB CYS A 27 -1.416 1.851 -5.125 1.00 0.00 C ATOM 382 SG CYS A 27 -1.466 0.923 -3.577 1.00 0.00 S ATOM 0 H CYS A 27 -1.906 3.162 -7.189 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.391 1.183 -5.703 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.870 1.287 -5.882 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.883 2.791 -4.981 1.00 0.00 H new ATOM 387 N ARG A 28 -4.775 2.448 -4.122 1.00 0.00 N ATOM 388 CA ARG A 28 -5.706 3.127 -3.182 1.00 0.00 C ATOM 389 C ARG A 28 -5.574 2.527 -1.757 1.00 0.00 C ATOM 390 O ARG A 28 -5.230 1.354 -1.590 1.00 0.00 O ATOM 391 CB ARG A 28 -7.162 2.957 -3.693 1.00 0.00 C ATOM 392 CG ARG A 28 -7.491 3.468 -5.112 1.00 0.00 C ATOM 393 CD ARG A 28 -7.151 4.943 -5.389 1.00 0.00 C ATOM 394 NE ARG A 28 -7.463 5.255 -6.801 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.991 6.321 -7.475 1.00 0.00 C ATOM 396 NH1 ARG A 28 -6.234 7.269 -6.928 1.00 0.00 N ATOM 397 NH2 ARG A 28 -7.298 6.434 -8.753 1.00 0.00 N ATOM 0 H ARG A 28 -5.094 1.522 -4.405 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.454 4.186 -3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.409 1.896 -3.653 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.824 3.465 -2.992 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.956 2.850 -5.833 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.556 3.320 -5.293 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.723 5.592 -4.725 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.096 5.130 -5.187 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.081 4.616 -7.301 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.979 7.213 -5.942 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.908 8.052 -7.495 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.878 5.725 -9.203 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.956 7.230 -9.291 1.00 0.00 H new ATOM 411 N PHE A 29 -5.841 3.355 -0.730 1.00 0.00 N ATOM 412 CA PHE A 29 -5.544 3.010 0.687 1.00 0.00 C ATOM 413 C PHE A 29 -6.853 3.167 1.529 1.00 0.00 C ATOM 414 O PHE A 29 -7.076 4.256 2.071 1.00 0.00 O ATOM 415 CB PHE A 29 -4.356 3.882 1.204 1.00 0.00 C ATOM 416 CG PHE A 29 -2.965 3.391 0.753 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.505 3.636 -0.547 1.00 0.00 C ATOM 418 CD2 PHE A 29 -2.174 2.635 1.626 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.299 3.095 -0.980 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.956 2.115 1.198 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.529 2.333 -0.107 1.00 0.00 C ATOM 0 H PHE A 29 -6.265 4.275 -0.849 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.223 1.973 0.783 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.496 4.907 0.860 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.385 3.905 2.293 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.090 4.248 -1.217 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.510 2.454 2.636 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.961 3.266 -1.991 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.343 1.543 1.879 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.405 1.909 -0.445 1.00 0.00 H new ATOM 431 N PRO A 30 -7.727 2.125 1.699 1.00 0.00 N ATOM 432 CA PRO A 30 -8.932 2.208 2.566 1.00 0.00 C ATOM 433 C PRO A 30 -8.614 2.107 4.091 1.00 0.00 C ATOM 434 O PRO A 30 -7.652 1.456 4.515 1.00 0.00 O ATOM 435 CB PRO A 30 -9.783 1.031 2.048 1.00 0.00 C ATOM 436 CG PRO A 30 -8.774 0.005 1.537 1.00 0.00 C ATOM 437 CD PRO A 30 -7.655 0.857 0.944 1.00 0.00 C ATOM 0 HA PRO A 30 -9.436 3.172 2.503 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.402 0.613 2.842 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.456 1.351 1.253 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.408 -0.631 2.343 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.216 -0.652 0.788 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.683 0.377 1.063 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.802 1.020 -0.124 1.00 0.00 H new ATOM 445 N ARG A 31 -9.454 2.773 4.899 1.00 0.00 N ATOM 446 CA ARG A 31 -9.215 2.972 6.355 1.00 0.00 C ATOM 447 C ARG A 31 -9.566 1.733 7.250 1.00 0.00 C ATOM 448 O ARG A 31 -10.029 0.691 6.770 1.00 0.00 O ATOM 449 CB ARG A 31 -9.947 4.290 6.766 1.00 0.00 C ATOM 450 CG ARG A 31 -11.500 4.274 6.767 1.00 0.00 C ATOM 451 CD ARG A 31 -12.157 5.608 7.173 1.00 0.00 C ATOM 452 NE ARG A 31 -12.019 6.653 6.126 1.00 0.00 N ATOM 453 CZ ARG A 31 -12.463 7.918 6.250 1.00 0.00 C ATOM 454 NH1 ARG A 31 -13.072 8.392 7.336 1.00 0.00 N ATOM 455 NH2 ARG A 31 -12.283 8.740 5.232 1.00 0.00 N ATOM 0 H ARG A 31 -10.323 3.193 4.569 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.145 3.073 6.536 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.612 4.563 7.767 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.619 5.082 6.093 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -11.848 4.002 5.770 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -11.841 3.494 7.448 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -13.215 5.441 7.378 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.706 5.964 8.099 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.557 6.395 5.254 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -13.226 7.784 8.140 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.384 9.363 7.363 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.820 8.410 4.385 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.607 9.705 5.292 1.00 0.00 H new ATOM 469 N GLY A 32 -9.310 1.867 8.568 1.00 0.00 N ATOM 470 CA GLY A 32 -9.744 0.878 9.582 1.00 0.00 C ATOM 471 C GLY A 32 -8.858 -0.380 9.623 1.00 0.00 C ATOM 472 O GLY A 32 -7.690 -0.308 10.017 1.00 0.00 O ATOM 0 H GLY A 32 -8.800 2.659 8.960 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.739 1.350 10.565 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.773 0.583 9.375 1.00 0.00 H new ATOM 476 N ASP A 33 -9.431 -1.511 9.183 1.00 0.00 N ATOM 477 CA ASP A 33 -8.653 -2.741 8.878 1.00 0.00 C ATOM 478 C ASP A 33 -9.051 -3.212 7.447 1.00 0.00 C ATOM 479 O ASP A 33 -9.773 -4.199 7.272 1.00 0.00 O ATOM 480 CB ASP A 33 -8.889 -3.782 10.009 1.00 0.00 C ATOM 481 CG ASP A 33 -7.974 -5.014 9.937 1.00 0.00 C ATOM 482 OD1 ASP A 33 -6.814 -4.934 10.399 1.00 0.00 O ATOM 483 OD2 ASP A 33 -8.413 -6.064 9.419 1.00 0.00 O ATOM 0 H ASP A 33 -10.434 -1.608 9.027 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.576 -2.574 8.862 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.745 -3.293 10.972 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.927 -4.112 9.971 1.00 0.00 H new ATOM 488 N ALA A 34 -8.551 -2.483 6.428 1.00 0.00 N ATOM 489 CA ALA A 34 -8.767 -2.809 5.000 1.00 0.00 C ATOM 490 C ALA A 34 -7.436 -2.572 4.240 1.00 0.00 C ATOM 491 O ALA A 34 -6.788 -1.525 4.363 1.00 0.00 O ATOM 492 CB ALA A 34 -9.907 -1.947 4.432 1.00 0.00 C ATOM 0 H ALA A 34 -7.983 -1.648 6.571 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.061 -3.852 4.883 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.060 -2.193 3.381 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -10.824 -2.144 4.988 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.646 -0.893 4.524 1.00 0.00 H new ATOM 498 N ASP A 35 -7.046 -3.580 3.449 1.00 0.00 N ATOM 499 CA ASP A 35 -5.712 -3.634 2.784 1.00 0.00 C ATOM 500 C ASP A 35 -5.665 -2.809 1.449 1.00 0.00 C ATOM 501 O ASP A 35 -6.713 -2.659 0.807 1.00 0.00 O ATOM 502 CB ASP A 35 -5.297 -5.103 2.510 1.00 0.00 C ATOM 503 CG ASP A 35 -5.077 -5.975 3.757 1.00 0.00 C ATOM 504 OD1 ASP A 35 -3.995 -5.881 4.378 1.00 0.00 O ATOM 505 OD2 ASP A 35 -5.987 -6.754 4.118 1.00 0.00 O ATOM 0 H ASP A 35 -7.636 -4.386 3.244 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.003 -3.176 3.474 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.065 -5.570 1.893 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.377 -5.099 1.925 1.00 0.00 H new ATOM 510 N PRO A 36 -4.492 -2.285 0.972 1.00 0.00 N ATOM 511 CA PRO A 36 -4.410 -1.461 -0.263 1.00 0.00 C ATOM 512 C PRO A 36 -4.763 -2.220 -1.576 1.00 0.00 C ATOM 513 O PRO A 36 -4.140 -3.237 -1.898 1.00 0.00 O ATOM 514 CB PRO A 36 -2.958 -0.939 -0.270 1.00 0.00 C ATOM 515 CG PRO A 36 -2.420 -1.160 1.143 1.00 0.00 C ATOM 516 CD PRO A 36 -3.207 -2.344 1.696 1.00 0.00 C ATOM 0 HA PRO A 36 -5.155 -0.666 -0.244 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.355 -1.474 -1.004 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.925 0.117 -0.539 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.351 -1.372 1.128 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.560 -0.272 1.760 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.690 -3.287 1.516 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.351 -2.260 2.773 1.00 0.00 H new ATOM 524 N TYR A 37 -5.769 -1.717 -2.312 1.00 0.00 N ATOM 525 CA TYR A 37 -6.250 -2.350 -3.573 1.00 0.00 C ATOM 526 C TYR A 37 -5.740 -1.561 -4.811 1.00 0.00 C ATOM 527 O TYR A 37 -5.755 -0.326 -4.830 1.00 0.00 O ATOM 528 CB TYR A 37 -7.801 -2.509 -3.561 1.00 0.00 C ATOM 529 CG TYR A 37 -8.670 -1.234 -3.560 1.00 0.00 C ATOM 530 CD1 TYR A 37 -9.041 -0.628 -4.766 1.00 0.00 C ATOM 531 CD2 TYR A 37 -9.076 -0.660 -2.351 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.797 0.540 -4.761 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.836 0.507 -2.347 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.200 1.105 -3.552 1.00 0.00 C ATOM 535 OH TYR A 37 -10.916 2.273 -3.549 1.00 0.00 O ATOM 0 H TYR A 37 -6.274 -0.867 -2.061 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.834 -3.355 -3.642 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -8.081 -3.101 -4.433 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -8.068 -3.093 -2.680 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.739 -1.069 -5.704 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.799 -1.124 -1.416 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -10.072 1.009 -5.694 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.143 0.948 -1.410 1.00 0.00 H new ATOM 0 HH TYR A 37 -11.118 2.530 -2.625 1.00 0.00 H new ATOM 545 N CYS A 38 -5.354 -2.295 -5.870 1.00 0.00 N ATOM 546 CA CYS A 38 -4.986 -1.687 -7.172 1.00 0.00 C ATOM 547 C CYS A 38 -6.265 -1.435 -8.017 1.00 0.00 C ATOM 548 O CYS A 38 -6.971 -2.378 -8.396 1.00 0.00 O ATOM 549 CB CYS A 38 -3.993 -2.610 -7.902 1.00 0.00 C ATOM 550 SG CYS A 38 -3.300 -1.735 -9.311 1.00 0.00 S ATOM 0 H CYS A 38 -5.287 -3.313 -5.854 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.501 -0.724 -7.013 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.198 -2.918 -7.223 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.498 -3.517 -8.234 1.00 0.00 H new ATOM 555 N GLU A 39 -6.556 -0.150 -8.286 1.00 0.00 N ATOM 556 CA GLU A 39 -7.784 0.274 -9.002 1.00 0.00 C ATOM 557 C GLU A 39 -7.515 0.252 -10.525 1.00 0.00 C ATOM 558 O GLU A 39 -6.969 1.235 -11.073 1.00 0.00 O ATOM 559 CB GLU A 39 -8.220 1.660 -8.452 1.00 0.00 C ATOM 560 CG GLU A 39 -9.565 2.176 -9.003 1.00 0.00 C ATOM 561 CD GLU A 39 -9.982 3.531 -8.427 1.00 0.00 C ATOM 562 OE1 GLU A 39 -10.323 3.602 -7.225 1.00 0.00 O ATOM 563 OE2 GLU A 39 -9.972 4.534 -9.174 1.00 0.00 O ATOM 564 OXT GLU A 39 -7.854 -0.761 -11.176 1.00 0.00 O ATOM 0 H GLU A 39 -5.952 0.626 -8.016 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.616 -0.409 -8.831 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.286 1.600 -7.366 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.444 2.389 -8.684 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.497 2.257 -10.088 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.342 1.443 -8.786 1.00 0.00 H new