USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 358 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 GLN : amide:sc= 1.05 K(o=2.3,f=-2.2) USER MOD Set 1.2: A 42 TYR OH : rot 141:sc= 1.24 USER MOD Set 2.1: A 24 MET CE :methyl 169:sc= -0.0188 (180deg=-0.0895) USER MOD Set 2.2: A 27 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0616) USER MOD Set 3.1: A 15 GLN : amide:sc= 0.467 K(o=0.85,f=-3.9) USER MOD Set 3.2: A 19 GLN : amide:sc= 0.381 K(o=0.85,f=-3.2!) USER MOD Set 4.1: A 9 LYS NZ :NH3+ -133:sc= 0.283 (180deg=-0.278) USER MOD Set 4.2: A 10 GLN : amide:sc= -0.457 K(o=-0.17,f=-2.4!) USER MOD Set 5.1: A 8 GLN : amide:sc= 0.781 K(o=1.8,f=1) USER MOD Set 5.2: A 12 CYS SG : rot 72:sc= 0.983 USER MOD Single : A 16 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.672) USER MOD Single : A 21 ASN : amide:sc= 1.17 K(o=1.2,f=-0.081) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0559 USER MOD Single : A 29 GLN : amide:sc= 1.17 K(o=1.2,f=-0.091) USER MOD Single : A 33 GLN : amide:sc= 0.0863 K(o=0.086,f=-8.4!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 172:sc= 0.709 (180deg=0.668) USER MOD Single : A 47 SER OG : rot 117:sc= 1.27 USER MOD Single : A 51 SER OG : rot 88:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 9.876 10.108 0.507 1.00 0.00 N ATOM 74 CA ASP A 5 8.557 9.562 0.269 1.00 0.00 C ATOM 75 C ASP A 5 8.281 8.598 1.438 1.00 0.00 C ATOM 76 O ASP A 5 8.872 7.519 1.449 1.00 0.00 O ATOM 77 CB ASP A 5 8.542 8.899 -1.118 1.00 0.00 C ATOM 78 CG ASP A 5 7.184 8.316 -1.493 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.513 7.715 -0.620 1.00 0.00 O ATOM 80 OD2 ASP A 5 6.786 8.492 -2.665 1.00 0.00 O ATOM 0 HA ASP A 5 7.763 10.309 0.246 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.833 9.634 -1.868 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.289 8.106 -1.142 1.00 0.00 H new ATOM 85 N PRO A 6 7.441 8.963 2.435 1.00 0.00 N ATOM 86 CA PRO A 6 7.259 8.213 3.688 1.00 0.00 C ATOM 87 C PRO A 6 6.886 6.751 3.450 1.00 0.00 C ATOM 88 O PRO A 6 7.250 5.842 4.199 1.00 0.00 O ATOM 89 CB PRO A 6 6.112 8.909 4.428 1.00 0.00 C ATOM 90 CG PRO A 6 6.080 10.310 3.834 1.00 0.00 C ATOM 91 CD PRO A 6 6.481 10.053 2.388 1.00 0.00 C ATOM 0 HA PRO A 6 8.192 8.206 4.251 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.166 8.390 4.275 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.290 8.936 5.503 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.091 10.762 3.908 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.776 10.982 4.337 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.615 9.786 1.783 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.921 10.944 1.939 1.00 0.00 H new ATOM 99 N CYS A 7 6.114 6.557 2.383 1.00 0.00 N ATOM 100 CA CYS A 7 5.444 5.335 2.051 1.00 0.00 C ATOM 101 C CYS A 7 6.239 4.462 1.092 1.00 0.00 C ATOM 102 O CYS A 7 5.933 3.278 0.963 1.00 0.00 O ATOM 103 CB CYS A 7 4.073 5.723 1.499 1.00 0.00 C ATOM 104 SG CYS A 7 2.923 6.369 2.753 1.00 0.00 S ATOM 0 H CYS A 7 5.940 7.296 1.702 1.00 0.00 H new ATOM 0 HA CYS A 7 5.335 4.712 2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.206 6.475 0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.624 4.850 1.025 1.00 0.00 H new ATOM 106 N GLN A 8 7.283 4.996 0.452 1.00 0.00 N ATOM 107 CA GLN A 8 8.092 4.255 -0.494 1.00 0.00 C ATOM 108 C GLN A 8 8.781 3.057 0.181 1.00 0.00 C ATOM 109 O GLN A 8 9.049 2.049 -0.477 1.00 0.00 O ATOM 110 CB GLN A 8 9.036 5.268 -1.146 1.00 0.00 C ATOM 111 CG GLN A 8 10.107 4.661 -2.034 1.00 0.00 C ATOM 112 CD GLN A 8 9.540 3.978 -3.278 1.00 0.00 C ATOM 113 OE1 GLN A 8 9.326 4.613 -4.301 1.00 0.00 O ATOM 114 NE2 GLN A 8 9.271 2.683 -3.205 1.00 0.00 N ATOM 0 H GLN A 8 7.585 5.961 0.583 1.00 0.00 H new ATOM 0 HA GLN A 8 7.495 3.790 -1.279 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.444 5.965 -1.739 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.521 5.849 -0.361 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.802 5.443 -2.341 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.680 3.935 -1.457 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.457 2.171 -2.342 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.878 2.197 -4.011 1.00 0.00 H new ATOM 123 N LYS A 9 8.998 3.136 1.497 1.00 0.00 N ATOM 124 CA LYS A 9 9.425 2.027 2.335 1.00 0.00 C ATOM 125 C LYS A 9 8.401 0.892 2.270 1.00 0.00 C ATOM 126 O LYS A 9 8.732 -0.232 1.906 1.00 0.00 O ATOM 127 CB LYS A 9 9.601 2.552 3.766 1.00 0.00 C ATOM 128 CG LYS A 9 10.124 1.475 4.727 1.00 0.00 C ATOM 129 CD LYS A 9 10.283 2.049 6.145 1.00 0.00 C ATOM 130 CE LYS A 9 10.491 0.955 7.197 1.00 0.00 C ATOM 131 NZ LYS A 9 9.296 0.099 7.335 1.00 0.00 N ATOM 0 H LYS A 9 8.876 4.004 2.019 1.00 0.00 H new ATOM 0 HA LYS A 9 10.374 1.621 1.984 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.293 3.394 3.758 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.645 2.928 4.132 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.435 0.630 4.745 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.083 1.097 4.372 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.131 2.734 6.164 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.397 2.631 6.400 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.349 0.342 6.920 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.724 1.413 8.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.071 -0.024 8.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.491 0.547 6.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.483 -0.830 6.906 1.00 0.00 H new ATOM 145 N GLN A 10 7.147 1.195 2.603 1.00 0.00 N ATOM 146 CA GLN A 10 6.064 0.222 2.646 1.00 0.00 C ATOM 147 C GLN A 10 5.807 -0.348 1.243 1.00 0.00 C ATOM 148 O GLN A 10 5.604 -1.549 1.107 1.00 0.00 O ATOM 149 CB GLN A 10 4.803 0.849 3.272 1.00 0.00 C ATOM 150 CG GLN A 10 4.888 1.046 4.798 1.00 0.00 C ATOM 151 CD GLN A 10 5.995 2.001 5.247 1.00 0.00 C ATOM 152 OE1 GLN A 10 6.990 1.583 5.823 1.00 0.00 O ATOM 153 NE2 GLN A 10 5.856 3.289 4.954 1.00 0.00 N ATOM 0 H GLN A 10 6.854 2.139 2.854 1.00 0.00 H new ATOM 0 HA GLN A 10 6.351 -0.614 3.284 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.619 1.815 2.802 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.945 0.216 3.046 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.931 1.423 5.158 1.00 0.00 H new ATOM 0 HG3 GLN A 10 5.047 0.076 5.270 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.018 3.615 4.473 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.588 3.952 5.210 1.00 0.00 H new ATOM 162 N ALA A 11 5.894 0.479 0.193 1.00 0.00 N ATOM 163 CA ALA A 11 5.860 0.060 -1.206 1.00 0.00 C ATOM 164 C ALA A 11 6.914 -0.990 -1.534 1.00 0.00 C ATOM 165 O ALA A 11 6.615 -1.955 -2.232 1.00 0.00 O ATOM 166 CB ALA A 11 6.049 1.272 -2.112 1.00 0.00 C ATOM 0 H ALA A 11 5.993 1.488 0.302 1.00 0.00 H new ATOM 0 HA ALA A 11 4.885 -0.396 -1.378 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.023 0.955 -3.154 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.249 1.990 -1.931 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.010 1.739 -1.899 1.00 0.00 H new ATOM 172 N CYS A 12 8.133 -0.818 -1.018 1.00 0.00 N ATOM 173 CA CYS A 12 9.152 -1.850 -1.150 1.00 0.00 C ATOM 174 C CYS A 12 8.656 -3.166 -0.546 1.00 0.00 C ATOM 175 O CYS A 12 8.761 -4.216 -1.182 1.00 0.00 O ATOM 176 CB CYS A 12 10.477 -1.432 -0.505 1.00 0.00 C ATOM 177 SG CYS A 12 11.197 0.001 -1.346 1.00 0.00 S ATOM 0 H CYS A 12 8.432 0.016 -0.512 1.00 0.00 H new ATOM 0 HA CYS A 12 9.338 -1.993 -2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.313 -1.195 0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.179 -2.266 -0.538 1.00 0.00 H new ATOM 0 HG CYS A 12 10.501 1.063 -1.066 1.00 0.00 H new ATOM 182 N GLU A 13 8.077 -3.111 0.658 1.00 0.00 N ATOM 183 CA GLU A 13 7.590 -4.301 1.339 1.00 0.00 C ATOM 184 C GLU A 13 6.463 -4.990 0.567 1.00 0.00 C ATOM 185 O GLU A 13 6.321 -6.200 0.718 1.00 0.00 O ATOM 186 CB GLU A 13 7.105 -4.003 2.769 1.00 0.00 C ATOM 187 CG GLU A 13 8.129 -3.319 3.680 1.00 0.00 C ATOM 188 CD GLU A 13 9.454 -4.080 3.747 1.00 0.00 C ATOM 189 OE1 GLU A 13 9.523 -5.034 4.551 1.00 0.00 O ATOM 190 OE2 GLU A 13 10.367 -3.713 2.973 1.00 0.00 O ATOM 0 H GLU A 13 7.937 -2.245 1.179 1.00 0.00 H new ATOM 0 HA GLU A 13 8.447 -4.972 1.391 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.218 -3.372 2.710 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.799 -4.940 3.234 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.313 -2.307 3.319 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.714 -3.229 4.684 1.00 0.00 H new ATOM 197 N ILE A 14 5.695 -4.281 -0.276 1.00 0.00 N ATOM 198 CA ILE A 14 4.710 -4.905 -1.148 1.00 0.00 C ATOM 199 C ILE A 14 5.398 -5.933 -2.023 1.00 0.00 C ATOM 200 O ILE A 14 4.981 -7.091 -2.066 1.00 0.00 O ATOM 201 CB ILE A 14 3.990 -3.886 -2.039 1.00 0.00 C ATOM 202 CG1 ILE A 14 3.331 -2.737 -1.285 1.00 0.00 C ATOM 203 CG2 ILE A 14 2.966 -4.573 -2.951 1.00 0.00 C ATOM 204 CD1 ILE A 14 2.179 -3.117 -0.378 1.00 0.00 C ATOM 0 H ILE A 14 5.745 -3.266 -0.366 1.00 0.00 H new ATOM 0 HA ILE A 14 3.960 -5.376 -0.513 1.00 0.00 H new ATOM 0 HB ILE A 14 4.779 -3.437 -2.642 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.092 -2.238 -0.685 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.971 -2.009 -2.012 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.471 -3.825 -3.571 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.474 -5.295 -3.590 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.223 -5.088 -2.341 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.787 -2.223 0.107 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.391 -3.585 -0.968 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.529 -3.817 0.381 1.00 0.00 H new ATOM 216 N GLN A 15 6.437 -5.483 -2.731 1.00 0.00 N ATOM 217 CA GLN A 15 7.182 -6.324 -3.636 1.00 0.00 C ATOM 218 C GLN A 15 7.740 -7.505 -2.864 1.00 0.00 C ATOM 219 O GLN A 15 7.438 -8.643 -3.205 1.00 0.00 O ATOM 220 CB GLN A 15 8.269 -5.531 -4.383 1.00 0.00 C ATOM 221 CG GLN A 15 7.702 -4.785 -5.601 1.00 0.00 C ATOM 222 CD GLN A 15 7.133 -5.723 -6.675 1.00 0.00 C ATOM 223 OE1 GLN A 15 7.366 -6.930 -6.675 1.00 0.00 O ATOM 224 NE2 GLN A 15 6.356 -5.189 -7.606 1.00 0.00 N ATOM 0 H GLN A 15 6.776 -4.522 -2.684 1.00 0.00 H new ATOM 0 HA GLN A 15 6.517 -6.705 -4.411 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.729 -4.816 -3.701 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.055 -6.212 -4.709 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.917 -4.105 -5.269 1.00 0.00 H new ATOM 0 HG3 GLN A 15 8.489 -4.173 -6.042 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.167 -4.187 -7.599 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.947 -5.780 -8.329 1.00 0.00 H new ATOM 233 N LYS A 16 8.480 -7.272 -1.780 1.00 0.00 N ATOM 234 CA LYS A 16 9.102 -8.397 -1.097 1.00 0.00 C ATOM 235 C LYS A 16 8.063 -9.316 -0.463 1.00 0.00 C ATOM 236 O LYS A 16 8.292 -10.523 -0.449 1.00 0.00 O ATOM 237 CB LYS A 16 10.074 -7.940 0.000 1.00 0.00 C ATOM 238 CG LYS A 16 11.421 -7.390 -0.488 1.00 0.00 C ATOM 239 CD LYS A 16 11.333 -5.984 -1.084 1.00 0.00 C ATOM 240 CE LYS A 16 12.730 -5.399 -1.259 1.00 0.00 C ATOM 241 NZ LYS A 16 12.708 -4.179 -2.088 1.00 0.00 N ATOM 0 H LYS A 16 8.657 -6.354 -1.372 1.00 0.00 H new ATOM 0 HA LYS A 16 9.654 -8.940 -1.864 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.583 -7.171 0.596 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.266 -8.783 0.663 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.122 -7.378 0.347 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.830 -8.068 -1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.823 -6.020 -2.046 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.740 -5.341 -0.433 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.153 -5.168 -0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.381 -6.142 -1.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.500 -4.202 -2.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.810 -4.131 -2.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.798 -3.342 -1.477 1.00 0.00 H new ATOM 255 N CYS A 17 6.922 -8.794 0.009 1.00 0.00 N ATOM 256 CA CYS A 17 5.810 -9.639 0.412 1.00 0.00 C ATOM 257 C CYS A 17 5.419 -10.528 -0.756 1.00 0.00 C ATOM 258 O CYS A 17 5.276 -11.734 -0.579 1.00 0.00 O ATOM 259 CB CYS A 17 4.611 -8.806 0.870 1.00 0.00 C ATOM 260 SG CYS A 17 3.096 -9.766 1.179 1.00 0.00 S ATOM 0 H CYS A 17 6.754 -7.794 0.117 1.00 0.00 H new ATOM 0 HA CYS A 17 6.123 -10.251 1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.881 -8.275 1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.399 -8.051 0.113 1.00 0.00 H new ATOM 262 N LEU A 18 5.247 -9.943 -1.944 1.00 0.00 N ATOM 263 CA LEU A 18 4.878 -10.670 -3.141 1.00 0.00 C ATOM 264 C LEU A 18 5.915 -11.748 -3.453 1.00 0.00 C ATOM 265 O LEU A 18 5.531 -12.888 -3.704 1.00 0.00 O ATOM 266 CB LEU A 18 4.660 -9.693 -4.318 1.00 0.00 C ATOM 267 CG LEU A 18 3.192 -9.702 -4.775 1.00 0.00 C ATOM 268 CD1 LEU A 18 2.402 -8.611 -4.046 1.00 0.00 C ATOM 269 CD2 LEU A 18 3.075 -9.428 -6.281 1.00 0.00 C ATOM 0 H LEU A 18 5.363 -8.941 -2.094 1.00 0.00 H new ATOM 0 HA LEU A 18 3.931 -11.183 -2.974 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.945 -8.685 -4.016 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.306 -9.971 -5.151 1.00 0.00 H new ATOM 0 HG LEU A 18 2.792 -10.690 -4.546 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.364 -8.629 -4.379 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.441 -8.790 -2.971 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.838 -7.637 -4.268 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.025 -9.441 -6.573 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.502 -8.451 -6.507 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.615 -10.197 -6.834 1.00 0.00 H new ATOM 281 N GLN A 19 7.210 -11.423 -3.412 1.00 0.00 N ATOM 282 CA GLN A 19 8.296 -12.382 -3.572 1.00 0.00 C ATOM 283 C GLN A 19 8.201 -13.503 -2.536 1.00 0.00 C ATOM 284 O GLN A 19 8.253 -14.674 -2.907 1.00 0.00 O ATOM 285 CB GLN A 19 9.661 -11.670 -3.584 1.00 0.00 C ATOM 286 CG GLN A 19 10.024 -10.971 -4.914 1.00 0.00 C ATOM 287 CD GLN A 19 9.450 -9.561 -5.144 1.00 0.00 C ATOM 288 OE1 GLN A 19 10.086 -8.587 -4.759 1.00 0.00 O ATOM 289 NE2 GLN A 19 8.296 -9.399 -5.800 1.00 0.00 N ATOM 0 H GLN A 19 7.534 -10.467 -3.264 1.00 0.00 H new ATOM 0 HA GLN A 19 8.197 -12.865 -4.544 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.673 -10.927 -2.786 1.00 0.00 H new ATOM 0 HB3 GLN A 19 10.436 -12.400 -3.352 1.00 0.00 H new ATOM 0 HG2 GLN A 19 11.110 -10.909 -4.978 1.00 0.00 H new ATOM 0 HG3 GLN A 19 9.692 -11.609 -5.733 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.771 -10.214 -6.118 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.941 -8.461 -5.983 1.00 0.00 H new ATOM 298 N ALA A 20 7.965 -13.166 -1.267 1.00 0.00 N ATOM 299 CA ALA A 20 7.752 -14.124 -0.193 1.00 0.00 C ATOM 300 C ALA A 20 6.467 -14.953 -0.359 1.00 0.00 C ATOM 301 O ALA A 20 6.306 -15.947 0.346 1.00 0.00 O ATOM 302 CB ALA A 20 7.752 -13.381 1.149 1.00 0.00 C ATOM 0 H ALA A 20 7.917 -12.196 -0.955 1.00 0.00 H new ATOM 0 HA ALA A 20 8.571 -14.842 -0.227 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.593 -14.093 1.959 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.711 -12.881 1.288 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.952 -12.640 1.155 1.00 0.00 H new ATOM 308 N ASN A 21 5.559 -14.580 -1.274 1.00 0.00 N ATOM 309 CA ASN A 21 4.243 -15.189 -1.434 1.00 0.00 C ATOM 310 C ASN A 21 4.008 -15.692 -2.862 1.00 0.00 C ATOM 311 O ASN A 21 2.889 -16.094 -3.170 1.00 0.00 O ATOM 312 CB ASN A 21 3.167 -14.200 -0.968 1.00 0.00 C ATOM 313 CG ASN A 21 3.112 -14.164 0.556 1.00 0.00 C ATOM 314 OD1 ASN A 21 2.500 -15.017 1.184 1.00 0.00 O ATOM 315 ND2 ASN A 21 3.761 -13.195 1.177 1.00 0.00 N ATOM 0 H ASN A 21 5.731 -13.825 -1.938 1.00 0.00 H new ATOM 0 HA ASN A 21 4.186 -16.078 -0.806 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.385 -13.205 -1.355 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.196 -14.492 -1.368 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.757 -13.150 2.196 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.266 -12.492 0.637 1.00 0.00 H new ATOM 322 N SER A 22 5.027 -15.704 -3.739 1.00 0.00 N ATOM 323 CA SER A 22 4.908 -16.171 -5.124 1.00 0.00 C ATOM 324 C SER A 22 3.841 -15.380 -5.878 1.00 0.00 C ATOM 325 O SER A 22 3.055 -15.914 -6.657 1.00 0.00 O ATOM 326 CB SER A 22 4.661 -17.675 -5.189 1.00 0.00 C ATOM 327 OG SER A 22 5.622 -18.364 -4.414 1.00 0.00 O ATOM 0 H SER A 22 5.966 -15.385 -3.499 1.00 0.00 H new ATOM 0 HA SER A 22 5.860 -15.988 -5.623 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.659 -17.902 -4.824 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.708 -18.014 -6.224 1.00 0.00 H new ATOM 0 HG SER A 22 5.451 -19.328 -4.463 1.00 0.00 H new ATOM 333 N TYR A 23 3.837 -14.077 -5.608 1.00 0.00 N ATOM 334 CA TYR A 23 3.121 -13.031 -6.301 1.00 0.00 C ATOM 335 C TYR A 23 1.617 -13.029 -6.066 1.00 0.00 C ATOM 336 O TYR A 23 0.865 -12.305 -6.717 1.00 0.00 O ATOM 337 CB TYR A 23 3.609 -12.985 -7.752 1.00 0.00 C ATOM 338 CG TYR A 23 5.130 -13.007 -7.864 1.00 0.00 C ATOM 339 CD1 TYR A 23 5.905 -12.327 -6.911 1.00 0.00 C ATOM 340 CD2 TYR A 23 5.780 -13.812 -8.817 1.00 0.00 C ATOM 341 CE1 TYR A 23 7.291 -12.380 -6.918 1.00 0.00 C ATOM 342 CE2 TYR A 23 7.186 -13.913 -8.813 1.00 0.00 C ATOM 343 CZ TYR A 23 7.954 -13.180 -7.874 1.00 0.00 C ATOM 344 OH TYR A 23 9.312 -13.272 -7.850 1.00 0.00 O ATOM 0 H TYR A 23 4.383 -13.704 -4.832 1.00 0.00 H new ATOM 0 HA TYR A 23 3.364 -12.063 -5.863 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.197 -13.834 -8.296 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.227 -12.084 -8.231 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.407 -11.745 -6.150 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.202 -14.353 -9.552 1.00 0.00 H new ATOM 0 HE1 TYR A 23 7.860 -11.813 -6.196 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.681 -14.552 -9.529 1.00 0.00 H new ATOM 0 HH TYR A 23 9.613 -13.862 -8.573 1.00 0.00 H new ATOM 354 N MET A 24 1.198 -13.781 -5.049 1.00 0.00 N ATOM 355 CA MET A 24 -0.137 -13.776 -4.510 1.00 0.00 C ATOM 356 C MET A 24 -0.404 -12.454 -3.789 1.00 0.00 C ATOM 357 O MET A 24 -0.265 -12.345 -2.571 1.00 0.00 O ATOM 358 CB MET A 24 -0.351 -14.998 -3.607 1.00 0.00 C ATOM 359 CG MET A 24 -0.158 -16.296 -4.395 1.00 0.00 C ATOM 360 SD MET A 24 -0.823 -17.773 -3.578 1.00 0.00 S ATOM 361 CE MET A 24 0.526 -18.118 -2.419 1.00 0.00 C ATOM 0 H MET A 24 1.816 -14.434 -4.566 1.00 0.00 H new ATOM 0 HA MET A 24 -0.862 -13.852 -5.320 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.349 -14.966 -2.772 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.354 -14.971 -3.182 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.634 -16.189 -5.370 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.907 -16.443 -4.575 1.00 0.00 H new ATOM 0 HE1 MET A 24 0.205 -18.874 -1.702 1.00 0.00 H new ATOM 0 HE2 MET A 24 1.393 -18.484 -2.969 1.00 0.00 H new ATOM 0 HE3 MET A 24 0.792 -17.204 -1.888 1.00 0.00 H new ATOM 371 N GLU A 25 -0.849 -11.449 -4.545 1.00 0.00 N ATOM 372 CA GLU A 25 -1.364 -10.195 -4.019 1.00 0.00 C ATOM 373 C GLU A 25 -2.485 -10.440 -2.993 1.00 0.00 C ATOM 374 O GLU A 25 -2.652 -9.646 -2.069 1.00 0.00 O ATOM 375 CB GLU A 25 -1.832 -9.346 -5.213 1.00 0.00 C ATOM 376 CG GLU A 25 -1.928 -7.871 -4.831 1.00 0.00 C ATOM 377 CD GLU A 25 -2.338 -6.972 -6.002 1.00 0.00 C ATOM 378 OE1 GLU A 25 -1.625 -7.005 -7.028 1.00 0.00 O ATOM 379 OE2 GLU A 25 -3.347 -6.247 -5.842 1.00 0.00 O ATOM 0 H GLU A 25 -0.859 -11.491 -5.564 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.586 -9.656 -3.478 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.137 -9.466 -6.044 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.804 -9.700 -5.557 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.651 -7.757 -4.023 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.964 -7.538 -4.445 1.00 0.00 H new ATOM 386 N SER A 26 -3.189 -11.572 -3.097 1.00 0.00 N ATOM 387 CA SER A 26 -4.155 -12.107 -2.145 1.00 0.00 C ATOM 388 C SER A 26 -3.576 -12.319 -0.738 1.00 0.00 C ATOM 389 O SER A 26 -4.301 -12.183 0.244 1.00 0.00 O ATOM 390 CB SER A 26 -4.635 -13.459 -2.680 1.00 0.00 C ATOM 391 OG SER A 26 -4.883 -13.394 -4.076 1.00 0.00 O ATOM 0 H SER A 26 -3.087 -12.179 -3.910 1.00 0.00 H new ATOM 0 HA SER A 26 -4.962 -11.380 -2.049 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.884 -14.222 -2.475 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.544 -13.758 -2.159 1.00 0.00 H new ATOM 0 HG SER A 26 -5.187 -14.269 -4.395 1.00 0.00 H new ATOM 397 N LYS A 27 -2.285 -12.650 -0.623 1.00 0.00 N ATOM 398 CA LYS A 27 -1.566 -12.716 0.640 1.00 0.00 C ATOM 399 C LYS A 27 -1.177 -11.301 1.058 1.00 0.00 C ATOM 400 O LYS A 27 -1.375 -10.892 2.202 1.00 0.00 O ATOM 401 CB LYS A 27 -0.305 -13.587 0.495 1.00 0.00 C ATOM 402 CG LYS A 27 -0.564 -15.046 0.074 1.00 0.00 C ATOM 403 CD LYS A 27 -0.808 -15.966 1.273 1.00 0.00 C ATOM 404 CE LYS A 27 -1.025 -17.424 0.850 1.00 0.00 C ATOM 405 NZ LYS A 27 -2.224 -17.598 0.010 1.00 0.00 N ATOM 0 H LYS A 27 -1.704 -12.884 -1.428 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.206 -13.165 1.400 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.355 -13.125 -0.239 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.228 -13.589 1.446 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.428 -15.082 -0.589 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.290 -15.414 -0.495 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.043 -15.909 1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.680 -15.616 1.826 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.149 -17.774 0.304 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.116 -18.047 1.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.392 -18.612 -0.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.048 -17.182 0.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.080 -17.123 -0.904 1.00 0.00 H new ATOM 419 N CYS A 28 -0.653 -10.527 0.102 1.00 0.00 N ATOM 420 CA CYS A 28 -0.122 -9.190 0.292 1.00 0.00 C ATOM 421 C CYS A 28 -1.203 -8.121 0.505 1.00 0.00 C ATOM 422 O CYS A 28 -0.878 -6.942 0.610 1.00 0.00 O ATOM 423 CB CYS A 28 0.873 -8.955 -0.838 1.00 0.00 C ATOM 424 SG CYS A 28 2.253 -10.128 -0.665 1.00 0.00 S ATOM 0 H CYS A 28 -0.589 -10.838 -0.867 1.00 0.00 H new ATOM 0 HA CYS A 28 0.415 -9.099 1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.385 -9.088 -1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.244 -7.930 -0.806 1.00 0.00 H new ATOM 426 N GLN A 29 -2.468 -8.513 0.680 1.00 0.00 N ATOM 427 CA GLN A 29 -3.531 -7.617 1.139 1.00 0.00 C ATOM 428 C GLN A 29 -3.124 -6.913 2.442 1.00 0.00 C ATOM 429 O GLN A 29 -3.394 -5.725 2.600 1.00 0.00 O ATOM 430 CB GLN A 29 -4.846 -8.381 1.362 1.00 0.00 C ATOM 431 CG GLN A 29 -5.396 -9.069 0.109 1.00 0.00 C ATOM 432 CD GLN A 29 -5.733 -8.102 -1.019 1.00 0.00 C ATOM 433 OE1 GLN A 29 -6.767 -7.441 -1.004 1.00 0.00 O ATOM 434 NE2 GLN A 29 -4.888 -8.036 -2.038 1.00 0.00 N ATOM 0 H GLN A 29 -2.784 -9.467 0.506 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.686 -6.871 0.360 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.689 -9.133 2.136 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.596 -7.687 1.740 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.663 -9.792 -0.250 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.292 -9.629 0.376 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.034 -8.594 -2.030 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.091 -7.427 -2.831 1.00 0.00 H new ATOM 443 N ALA A 30 -2.434 -7.617 3.352 1.00 0.00 N ATOM 444 CA ALA A 30 -1.954 -7.059 4.613 1.00 0.00 C ATOM 445 C ALA A 30 -0.995 -5.895 4.384 1.00 0.00 C ATOM 446 O ALA A 30 -1.110 -4.838 4.992 1.00 0.00 O ATOM 447 CB ALA A 30 -1.191 -8.133 5.393 1.00 0.00 C ATOM 0 H ALA A 30 -2.194 -8.600 3.226 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.827 -6.709 5.164 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.834 -7.714 6.334 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.854 -8.974 5.598 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.341 -8.477 4.803 1.00 0.00 H new ATOM 453 N VAL A 31 0.000 -6.115 3.528 1.00 0.00 N ATOM 454 CA VAL A 31 1.034 -5.142 3.275 1.00 0.00 C ATOM 455 C VAL A 31 0.480 -4.014 2.394 1.00 0.00 C ATOM 456 O VAL A 31 0.901 -2.869 2.545 1.00 0.00 O ATOM 457 CB VAL A 31 2.253 -5.895 2.726 1.00 0.00 C ATOM 458 CG1 VAL A 31 2.022 -6.418 1.318 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.544 -5.109 2.803 1.00 0.00 C ATOM 0 H VAL A 31 0.103 -6.978 2.994 1.00 0.00 H new ATOM 0 HA VAL A 31 1.372 -4.629 4.176 1.00 0.00 H new ATOM 0 HB VAL A 31 2.373 -6.750 3.391 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.913 -6.943 0.974 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.175 -7.104 1.319 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.812 -5.583 0.650 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.359 -5.708 2.396 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.445 -4.190 2.225 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.758 -4.863 3.843 1.00 0.00 H new ATOM 469 N ILE A 32 -0.524 -4.294 1.544 1.00 0.00 N ATOM 470 CA ILE A 32 -1.265 -3.266 0.847 1.00 0.00 C ATOM 471 C ILE A 32 -1.931 -2.406 1.909 1.00 0.00 C ATOM 472 O ILE A 32 -1.729 -1.197 1.887 1.00 0.00 O ATOM 473 CB ILE A 32 -2.246 -3.869 -0.186 1.00 0.00 C ATOM 474 CG1 ILE A 32 -1.448 -4.470 -1.365 1.00 0.00 C ATOM 475 CG2 ILE A 32 -3.267 -2.846 -0.733 1.00 0.00 C ATOM 476 CD1 ILE A 32 -2.242 -5.496 -2.175 1.00 0.00 C ATOM 0 H ILE A 32 -0.832 -5.243 1.332 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.608 -2.638 0.245 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.815 -4.639 0.336 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.129 -3.664 -2.026 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.545 -4.943 -0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.923 -3.336 -1.452 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.862 -2.450 0.090 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.737 -2.030 -1.223 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.622 -5.877 -2.986 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.539 -6.320 -1.527 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.132 -5.022 -2.590 1.00 0.00 H new ATOM 488 N GLN A 33 -2.635 -3.002 2.878 1.00 0.00 N ATOM 489 CA GLN A 33 -3.244 -2.295 3.980 1.00 0.00 C ATOM 490 C GLN A 33 -2.206 -1.453 4.740 1.00 0.00 C ATOM 491 O GLN A 33 -2.551 -0.404 5.283 1.00 0.00 O ATOM 492 CB GLN A 33 -3.934 -3.328 4.882 1.00 0.00 C ATOM 493 CG GLN A 33 -5.009 -2.710 5.760 1.00 0.00 C ATOM 494 CD GLN A 33 -6.138 -2.073 4.957 1.00 0.00 C ATOM 495 OE1 GLN A 33 -6.419 -0.885 5.086 1.00 0.00 O ATOM 496 NE2 GLN A 33 -6.780 -2.834 4.079 1.00 0.00 N ATOM 0 H GLN A 33 -2.793 -4.009 2.907 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.988 -1.588 3.614 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.379 -4.107 4.262 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.188 -3.811 5.513 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.423 -3.478 6.413 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.556 -1.955 6.403 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -6.535 -3.820 3.983 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -7.518 -2.433 3.500 1.00 0.00 H new ATOM 505 N GLU A 34 -0.929 -1.856 4.733 1.00 0.00 N ATOM 506 CA GLU A 34 0.124 -1.073 5.328 1.00 0.00 C ATOM 507 C GLU A 34 0.498 0.150 4.476 1.00 0.00 C ATOM 508 O GLU A 34 0.646 1.246 5.021 1.00 0.00 O ATOM 509 CB GLU A 34 1.321 -1.976 5.633 1.00 0.00 C ATOM 510 CG GLU A 34 2.248 -1.187 6.537 1.00 0.00 C ATOM 511 CD GLU A 34 3.442 -2.024 6.998 1.00 0.00 C ATOM 512 OE1 GLU A 34 4.290 -2.333 6.131 1.00 0.00 O ATOM 513 OE2 GLU A 34 3.482 -2.344 8.206 1.00 0.00 O ATOM 0 H GLU A 34 -0.614 -2.731 4.314 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.237 -0.659 6.269 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.997 -2.896 6.120 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.831 -2.265 4.714 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.606 -0.304 6.008 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.694 -0.835 7.407 1.00 0.00 H new ATOM 520 N LEU A 35 0.617 0.015 3.149 1.00 0.00 N ATOM 521 CA LEU A 35 0.765 1.178 2.280 1.00 0.00 C ATOM 522 C LEU A 35 -0.465 2.077 2.374 1.00 0.00 C ATOM 523 O LEU A 35 -0.338 3.286 2.255 1.00 0.00 O ATOM 524 CB LEU A 35 1.055 0.810 0.819 1.00 0.00 C ATOM 525 CG LEU A 35 2.447 1.119 0.277 1.00 0.00 C ATOM 526 CD1 LEU A 35 2.449 0.923 -1.241 1.00 0.00 C ATOM 527 CD2 LEU A 35 2.840 2.576 0.509 1.00 0.00 C ATOM 0 H LEU A 35 0.613 -0.881 2.662 1.00 0.00 H new ATOM 0 HA LEU A 35 1.638 1.723 2.639 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.878 -0.259 0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.328 1.326 0.192 1.00 0.00 H new ATOM 0 HG LEU A 35 3.142 0.456 0.792 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.441 1.142 -1.635 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.186 -0.108 -1.475 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.721 1.595 -1.696 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.838 2.752 0.108 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.127 3.230 0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.836 2.788 1.578 1.00 0.00 H new ATOM 539 N ARG A 36 -1.635 1.501 2.635 1.00 0.00 N ATOM 540 CA ARG A 36 -2.915 2.175 2.786 1.00 0.00 C ATOM 541 C ARG A 36 -2.888 3.084 4.005 1.00 0.00 C ATOM 542 O ARG A 36 -3.073 4.297 3.892 1.00 0.00 O ATOM 543 CB ARG A 36 -3.984 1.084 2.929 1.00 0.00 C ATOM 544 CG ARG A 36 -5.228 1.281 2.084 1.00 0.00 C ATOM 545 CD ARG A 36 -5.803 -0.110 1.768 1.00 0.00 C ATOM 546 NE ARG A 36 -7.166 -0.092 1.225 1.00 0.00 N ATOM 547 CZ ARG A 36 -8.307 -0.117 1.932 1.00 0.00 C ATOM 548 NH1 ARG A 36 -8.299 -0.115 3.266 1.00 0.00 N ATOM 549 NH2 ARG A 36 -9.482 -0.161 1.302 1.00 0.00 N ATOM 0 H ARG A 36 -1.717 0.491 2.753 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.134 2.804 1.923 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.537 0.124 2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.281 1.025 3.976 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.961 1.886 2.618 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.985 1.813 1.164 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.147 -0.608 1.054 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.795 -0.709 2.679 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.255 -0.057 0.210 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.413 -0.094 3.771 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.179 -0.134 3.781 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.514 -0.176 0.283 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.349 -0.180 1.840 1.00 0.00 H new ATOM 563 N LYS A 37 -2.630 2.481 5.168 1.00 0.00 N ATOM 564 CA LYS A 37 -2.575 3.191 6.442 1.00 0.00 C ATOM 565 C LYS A 37 -1.399 4.167 6.469 1.00 0.00 C ATOM 566 O LYS A 37 -1.479 5.196 7.139 1.00 0.00 O ATOM 567 CB LYS A 37 -2.598 2.213 7.631 1.00 0.00 C ATOM 568 CG LYS A 37 -1.243 1.561 7.946 1.00 0.00 C ATOM 569 CD LYS A 37 -1.361 0.365 8.899 1.00 0.00 C ATOM 570 CE LYS A 37 -1.863 0.792 10.283 1.00 0.00 C ATOM 571 NZ LYS A 37 -1.942 -0.355 11.205 1.00 0.00 N ATOM 0 H LYS A 37 -2.453 1.480 5.250 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.475 3.797 6.546 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.945 2.745 8.516 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.326 1.428 7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.779 1.233 7.016 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.581 2.306 8.387 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.043 -0.372 8.476 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.390 -0.119 8.997 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.195 1.548 10.697 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.846 1.253 10.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.285 -0.032 12.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.598 -1.064 10.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.999 -0.779 11.313 1.00 0.00 H new ATOM 585 N CYS A 38 -0.329 3.874 5.717 1.00 0.00 N ATOM 586 CA CYS A 38 0.730 4.824 5.469 1.00 0.00 C ATOM 587 C CYS A 38 0.178 5.979 4.645 1.00 0.00 C ATOM 588 O CYS A 38 0.366 7.126 5.009 1.00 0.00 O ATOM 589 CB CYS A 38 1.903 4.166 4.740 1.00 0.00 C ATOM 590 SG CYS A 38 3.289 5.310 4.477 1.00 0.00 S ATOM 0 H CYS A 38 -0.186 2.968 5.270 1.00 0.00 H new ATOM 0 HA CYS A 38 1.102 5.196 6.424 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.249 3.308 5.316 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.561 3.787 3.777 1.00 0.00 H new ATOM 592 N CYS A 39 -0.489 5.695 3.531 1.00 0.00 N ATOM 593 CA CYS A 39 -0.879 6.697 2.554 1.00 0.00 C ATOM 594 C CYS A 39 -1.843 7.716 3.132 1.00 0.00 C ATOM 595 O CYS A 39 -1.639 8.925 3.020 1.00 0.00 O ATOM 596 CB CYS A 39 -1.490 5.984 1.366 1.00 0.00 C ATOM 597 SG CYS A 39 -2.045 7.018 -0.001 1.00 0.00 S ATOM 0 H CYS A 39 -0.776 4.749 3.281 1.00 0.00 H new ATOM 0 HA CYS A 39 0.004 7.257 2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.757 5.275 0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.341 5.402 1.719 1.00 0.00 H new ATOM 599 N ALA A 40 -2.874 7.203 3.793 1.00 0.00 N ATOM 600 CA ALA A 40 -3.951 7.990 4.359 1.00 0.00 C ATOM 601 C ALA A 40 -3.482 8.889 5.514 1.00 0.00 C ATOM 602 O ALA A 40 -4.279 9.657 6.049 1.00 0.00 O ATOM 603 CB ALA A 40 -5.073 7.049 4.809 1.00 0.00 C ATOM 0 H ALA A 40 -2.982 6.201 3.952 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.323 8.664 3.588 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.888 7.633 5.236 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.441 6.486 3.952 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.689 6.358 5.560 1.00 0.00 H new ATOM 609 N GLN A 41 -2.202 8.812 5.899 1.00 0.00 N ATOM 610 CA GLN A 41 -1.576 9.640 6.899 1.00 0.00 C ATOM 611 C GLN A 41 -1.213 11.016 6.326 1.00 0.00 C ATOM 612 O GLN A 41 -0.851 11.915 7.083 1.00 0.00 O ATOM 613 CB GLN A 41 -0.308 8.892 7.300 1.00 0.00 C ATOM 614 CG GLN A 41 0.272 9.169 8.672 1.00 0.00 C ATOM 615 CD GLN A 41 1.471 8.250 8.924 1.00 0.00 C ATOM 616 OE1 GLN A 41 2.625 8.666 8.858 1.00 0.00 O ATOM 617 NE2 GLN A 41 1.227 6.967 9.170 1.00 0.00 N ATOM 0 H GLN A 41 -1.557 8.134 5.494 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.241 9.816 7.744 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -0.514 7.824 7.233 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.461 9.115 6.560 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.581 10.212 8.743 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.488 9.009 9.437 1.00 0.00 H new ATOM 0 HE21 GLN A 41 0.265 6.632 9.223 1.00 0.00 H new ATOM 0 HE22 GLN A 41 2.002 6.318 9.306 1.00 0.00 H new ATOM 626 N TYR A 42 -1.277 11.170 4.995 1.00 0.00 N ATOM 627 CA TYR A 42 -0.744 12.294 4.265 1.00 0.00 C ATOM 628 C TYR A 42 -1.728 12.804 3.208 1.00 0.00 C ATOM 629 O TYR A 42 -2.590 12.048 2.751 1.00 0.00 O ATOM 630 CB TYR A 42 0.544 11.856 3.557 1.00 0.00 C ATOM 631 CG TYR A 42 1.619 11.297 4.465 1.00 0.00 C ATOM 632 CD1 TYR A 42 2.532 12.143 5.119 1.00 0.00 C ATOM 633 CD2 TYR A 42 1.664 9.915 4.699 1.00 0.00 C ATOM 634 CE1 TYR A 42 3.478 11.605 6.009 1.00 0.00 C ATOM 635 CE2 TYR A 42 2.626 9.361 5.554 1.00 0.00 C ATOM 636 CZ TYR A 42 3.510 10.212 6.253 1.00 0.00 C ATOM 637 OH TYR A 42 4.305 9.708 7.236 1.00 0.00 O ATOM 0 H TYR A 42 -1.721 10.480 4.389 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.555 13.099 4.975 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.292 11.102 2.812 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.953 12.711 3.019 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.507 13.207 4.937 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.947 9.269 4.214 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.181 12.256 6.507 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.691 8.290 5.678 1.00 0.00 H new ATOM 0 HH TYR A 42 3.838 8.978 7.692 1.00 0.00 H new ATOM 647 N PRO A 43 -1.578 14.060 2.754 1.00 0.00 N ATOM 648 CA PRO A 43 -2.244 14.522 1.547 1.00 0.00 C ATOM 649 C PRO A 43 -1.554 13.769 0.402 1.00 0.00 C ATOM 650 O PRO A 43 -0.366 13.970 0.187 1.00 0.00 O ATOM 651 CB PRO A 43 -2.021 16.038 1.513 1.00 0.00 C ATOM 652 CG PRO A 43 -0.723 16.245 2.300 1.00 0.00 C ATOM 653 CD PRO A 43 -0.726 15.101 3.317 1.00 0.00 C ATOM 0 HA PRO A 43 -3.317 14.338 1.484 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.929 16.404 0.490 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.853 16.573 1.970 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.151 16.200 1.650 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.704 17.218 2.792 1.00 0.00 H new ATOM 0 HD2 PRO A 43 0.284 14.728 3.487 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.108 15.438 4.281 1.00 0.00 H new ATOM 661 N LYS A 44 -2.268 12.896 -0.318 1.00 0.00 N ATOM 662 CA LYS A 44 -1.729 11.890 -1.253 1.00 0.00 C ATOM 663 C LYS A 44 -0.538 12.327 -2.101 1.00 0.00 C ATOM 664 O LYS A 44 0.451 11.599 -2.175 1.00 0.00 O ATOM 665 CB LYS A 44 -2.875 11.360 -2.139 1.00 0.00 C ATOM 666 CG LYS A 44 -3.617 10.144 -1.563 1.00 0.00 C ATOM 667 CD LYS A 44 -4.003 10.236 -0.077 1.00 0.00 C ATOM 668 CE LYS A 44 -5.101 11.269 0.186 1.00 0.00 C ATOM 669 NZ LYS A 44 -5.287 11.473 1.634 1.00 0.00 N ATOM 0 H LYS A 44 -3.286 12.867 -0.265 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.315 11.101 -0.626 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.593 12.164 -2.302 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.469 11.093 -3.115 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.525 9.987 -2.145 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.992 9.262 -1.702 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.340 9.258 0.268 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.120 10.494 0.508 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.839 12.214 -0.289 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.037 10.935 -0.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.936 12.270 1.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.688 10.612 2.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.369 11.681 2.076 1.00 0.00 H new ATOM 683 N GLY A 45 -0.599 13.536 -2.663 1.00 0.00 N ATOM 684 CA GLY A 45 0.462 14.136 -3.473 1.00 0.00 C ATOM 685 C GLY A 45 1.818 14.242 -2.761 1.00 0.00 C ATOM 686 O GLY A 45 2.829 14.490 -3.413 1.00 0.00 O ATOM 0 H GLY A 45 -1.413 14.143 -2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.587 13.546 -4.381 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.148 15.133 -3.781 1.00 0.00 H new ATOM 690 N ARG A 46 1.860 14.032 -1.438 1.00 0.00 N ATOM 691 CA ARG A 46 3.044 13.872 -0.617 1.00 0.00 C ATOM 692 C ARG A 46 3.957 12.767 -1.143 1.00 0.00 C ATOM 693 O ARG A 46 5.173 12.862 -0.956 1.00 0.00 O ATOM 694 CB ARG A 46 2.537 13.505 0.788 1.00 0.00 C ATOM 695 CG ARG A 46 3.621 13.154 1.801 1.00 0.00 C ATOM 696 CD ARG A 46 4.309 14.410 2.333 1.00 0.00 C ATOM 697 NE ARG A 46 5.533 14.084 3.074 1.00 0.00 N ATOM 698 CZ ARG A 46 6.686 13.652 2.542 1.00 0.00 C ATOM 699 NH1 ARG A 46 6.852 13.455 1.231 1.00 0.00 N ATOM 700 NH2 ARG A 46 7.723 13.378 3.329 1.00 0.00 N ATOM 0 H ARG A 46 1.004 13.967 -0.887 1.00 0.00 H new ATOM 0 HA ARG A 46 3.634 14.789 -0.620 1.00 0.00 H new ATOM 0 HB2 ARG A 46 1.957 14.342 1.177 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.856 12.658 0.701 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.182 12.598 2.630 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.360 12.501 1.336 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.552 15.072 1.502 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.623 14.953 2.983 1.00 0.00 H new ATOM 0 HE ARG A 46 5.504 14.196 4.087 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.082 13.634 0.587 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.749 13.125 0.874 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.642 13.496 4.339 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.599 13.050 2.923 1.00 0.00 H new ATOM 714 N SER A 47 3.382 11.702 -1.714 1.00 0.00 N ATOM 715 CA SER A 47 4.084 10.485 -2.040 1.00 0.00 C ATOM 716 C SER A 47 3.572 9.891 -3.345 1.00 0.00 C ATOM 717 O SER A 47 2.376 9.892 -3.646 1.00 0.00 O ATOM 718 CB SER A 47 3.970 9.538 -0.838 1.00 0.00 C ATOM 719 OG SER A 47 4.023 8.168 -1.178 1.00 0.00 O ATOM 0 H SER A 47 2.393 11.676 -1.962 1.00 0.00 H new ATOM 0 HA SER A 47 5.142 10.678 -2.219 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.775 9.759 -0.137 1.00 0.00 H new ATOM 0 HB3 SER A 47 3.032 9.737 -0.320 1.00 0.00 H new ATOM 0 HG SER A 47 4.813 7.759 -0.766 1.00 0.00 H new ATOM 725 N VAL A 48 4.519 9.349 -4.108 1.00 0.00 N ATOM 726 CA VAL A 48 4.283 8.742 -5.400 1.00 0.00 C ATOM 727 C VAL A 48 3.519 7.437 -5.199 1.00 0.00 C ATOM 728 O VAL A 48 2.434 7.268 -5.746 1.00 0.00 O ATOM 729 CB VAL A 48 5.603 8.509 -6.166 1.00 0.00 C ATOM 730 CG1 VAL A 48 5.247 8.196 -7.624 1.00 0.00 C ATOM 731 CG2 VAL A 48 6.563 9.710 -6.105 1.00 0.00 C ATOM 0 H VAL A 48 5.500 9.323 -3.828 1.00 0.00 H new ATOM 0 HA VAL A 48 3.686 9.420 -6.010 1.00 0.00 H new ATOM 0 HB VAL A 48 6.131 7.681 -5.693 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.161 8.026 -8.193 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.624 7.303 -7.663 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.703 9.037 -8.054 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.470 9.479 -6.663 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.080 10.584 -6.542 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.819 9.919 -5.066 1.00 0.00 H new ATOM 741 N VAL A 49 4.069 6.523 -4.395 1.00 0.00 N ATOM 742 CA VAL A 49 3.478 5.212 -4.166 1.00 0.00 C ATOM 743 C VAL A 49 2.077 5.351 -3.557 1.00 0.00 C ATOM 744 O VAL A 49 1.178 4.607 -3.934 1.00 0.00 O ATOM 745 CB VAL A 49 4.411 4.346 -3.297 1.00 0.00 C ATOM 746 CG1 VAL A 49 5.841 4.274 -3.846 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.528 4.880 -1.871 1.00 0.00 C ATOM 0 H VAL A 49 4.939 6.677 -3.886 1.00 0.00 H new ATOM 0 HA VAL A 49 3.362 4.702 -5.122 1.00 0.00 H new ATOM 0 HB VAL A 49 3.950 3.358 -3.311 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.451 3.651 -3.192 1.00 0.00 H new ATOM 0 HG12 VAL A 49 5.825 3.843 -4.847 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.265 5.277 -3.890 1.00 0.00 H new ATOM 0 HG21 VAL A 49 5.195 4.238 -1.296 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.929 5.893 -1.894 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.543 4.890 -1.404 1.00 0.00 H new ATOM 757 N CYS A 50 1.877 6.331 -2.662 1.00 0.00 N ATOM 758 CA CYS A 50 0.599 6.619 -2.037 1.00 0.00 C ATOM 759 C CYS A 50 -0.374 7.198 -3.077 1.00 0.00 C ATOM 760 O CYS A 50 -1.550 6.835 -3.097 1.00 0.00 O ATOM 761 CB CYS A 50 0.839 7.624 -0.905 1.00 0.00 C ATOM 762 SG CYS A 50 -0.604 8.447 -0.185 1.00 0.00 S ATOM 0 H CYS A 50 2.624 6.953 -2.353 1.00 0.00 H new ATOM 0 HA CYS A 50 0.157 5.708 -1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.363 7.105 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.512 8.395 -1.279 1.00 0.00 H new ATOM 764 N SER A 51 0.115 8.041 -3.993 1.00 0.00 N ATOM 765 CA SER A 51 -0.683 8.505 -5.118 1.00 0.00 C ATOM 766 C SER A 51 -1.034 7.335 -6.047 1.00 0.00 C ATOM 767 O SER A 51 -2.093 7.355 -6.671 1.00 0.00 O ATOM 768 CB SER A 51 0.049 9.615 -5.880 1.00 0.00 C ATOM 769 OG SER A 51 0.359 10.700 -5.028 1.00 0.00 O ATOM 0 H SER A 51 1.064 8.413 -3.971 1.00 0.00 H new ATOM 0 HA SER A 51 -1.614 8.922 -4.733 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.966 9.217 -6.315 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.571 9.963 -6.706 1.00 0.00 H new ATOM 0 HG SER A 51 1.229 10.545 -4.604 1.00 0.00 H new ATOM 775 N GLY A 52 -0.202 6.281 -6.082 1.00 0.00 N ATOM 776 CA GLY A 52 -0.549 5.032 -6.755 1.00 0.00 C ATOM 777 C GLY A 52 -1.628 4.260 -6.024 1.00 0.00 C ATOM 778 O GLY A 52 -2.357 3.467 -6.611 1.00 0.00 O ATOM 0 H GLY A 52 0.721 6.276 -5.647 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.886 5.250 -7.768 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.342 4.410 -6.843 1.00 0.00 H new ATOM 782 N PHE A 53 -1.722 4.484 -4.722 1.00 0.00 N ATOM 783 CA PHE A 53 -2.453 3.661 -3.808 1.00 0.00 C ATOM 784 C PHE A 53 -3.928 3.899 -3.768 1.00 0.00 C ATOM 785 O PHE A 53 -4.715 2.963 -3.796 1.00 0.00 O ATOM 786 CB PHE A 53 -1.856 3.899 -2.436 1.00 0.00 C ATOM 787 CG PHE A 53 -1.661 2.581 -1.825 1.00 0.00 C ATOM 788 CD1 PHE A 53 -0.704 1.762 -2.429 1.00 0.00 C ATOM 789 CD2 PHE A 53 -2.516 2.122 -0.825 1.00 0.00 C ATOM 790 CE1 PHE A 53 -0.594 0.442 -2.018 1.00 0.00 C ATOM 791 CE2 PHE A 53 -2.353 0.814 -0.376 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.403 -0.019 -0.973 1.00 0.00 C ATOM 0 H PHE A 53 -1.269 5.278 -4.269 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.358 2.630 -4.148 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.909 4.433 -2.514 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.519 4.513 -1.827 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.060 2.151 -3.204 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -3.282 2.761 -0.411 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.108 -0.223 -2.499 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.962 0.443 0.435 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.291 -1.034 -0.623 1.00 0.00 H new ATOM 802 N GLU A 54 -4.303 5.163 -3.703 1.00 0.00 N ATOM 803 CA GLU A 54 -5.698 5.527 -3.790 1.00 0.00 C ATOM 804 C GLU A 54 -6.279 5.158 -5.172 1.00 0.00 C ATOM 805 O GLU A 54 -7.492 5.004 -5.286 1.00 0.00 O ATOM 806 CB GLU A 54 -5.860 6.973 -3.300 1.00 0.00 C ATOM 807 CG GLU A 54 -5.680 7.009 -1.761 1.00 0.00 C ATOM 808 CD GLU A 54 -6.891 6.434 -1.020 1.00 0.00 C ATOM 809 OE1 GLU A 54 -7.846 7.212 -0.800 1.00 0.00 O ATOM 810 OE2 GLU A 54 -6.842 5.229 -0.690 1.00 0.00 O ATOM 0 H GLU A 54 -3.662 5.949 -3.591 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.327 4.941 -3.120 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.124 7.618 -3.780 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.844 7.355 -3.573 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.788 6.444 -1.488 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.516 8.038 -1.441 1.00 0.00 H new