USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 199 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 21 SER OG : rot -105:sc= 0.636 USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0.5 USER MOD Set 2.1: A 12 CYS SG : rot 89:sc= 1.77 USER MOD Set 2.2: A 15 CYS SG : rot -38:sc= -3.85 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -3.73 K(o=-5.8,f=-8.7!) USER MOD Set 2.4: A 29 MET CE :methyl -168:sc=-0.00886 (180deg=-0.188) USER MOD Single : A 8 LYS NZ :NH3+ -164:sc= -0.0309 (180deg=-0.281) USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= -0.749 (180deg=-0.932) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 160:sc= -0.514 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.053) USER MOD Single : A 26 LYS NZ :NH3+ -166:sc=-0.00737 (180deg=-0.12) USER MOD Single : A 30 ASN : amide:sc= -0.0196 X(o=-0.02,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.672 -13.524 0.421 1.00 0.00 N ATOM 67 CA LYS A 8 -4.245 -12.186 0.512 1.00 0.00 C ATOM 68 C LYS A 8 -4.364 -11.550 -0.870 1.00 0.00 C ATOM 69 O LYS A 8 -3.635 -11.892 -1.802 1.00 0.00 O ATOM 70 CB LYS A 8 -3.387 -11.302 1.419 1.00 0.00 C ATOM 71 CG LYS A 8 -3.448 -11.694 2.885 1.00 0.00 C ATOM 72 CD LYS A 8 -2.445 -12.787 3.212 1.00 0.00 C ATOM 73 CE LYS A 8 -2.391 -13.066 4.707 1.00 0.00 C ATOM 74 NZ LYS A 8 -1.875 -11.897 5.471 1.00 0.00 N ATOM 0 HA LYS A 8 -5.244 -12.274 0.940 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.351 -11.348 1.082 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.711 -10.266 1.315 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.250 -10.820 3.505 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.453 -12.037 3.129 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.714 -13.700 2.680 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.456 -12.492 2.860 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.388 -13.322 5.065 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.754 -13.931 4.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.598 -12.201 6.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.049 -11.499 4.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.618 -11.173 5.541 1.00 0.00 H new ATOM 88 N PRO A 9 -5.303 -10.603 -1.007 1.00 0.00 N ATOM 89 CA PRO A 9 -5.538 -9.898 -2.271 1.00 0.00 C ATOM 90 C PRO A 9 -4.395 -8.955 -2.630 1.00 0.00 C ATOM 91 O PRO A 9 -3.959 -8.902 -3.781 1.00 0.00 O ATOM 92 CB PRO A 9 -6.820 -9.106 -2.003 1.00 0.00 C ATOM 93 CG PRO A 9 -6.847 -8.917 -0.526 1.00 0.00 C ATOM 94 CD PRO A 9 -6.208 -10.146 0.061 1.00 0.00 C ATOM 0 HA PRO A 9 -5.614 -10.586 -3.113 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.810 -8.149 -2.524 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.700 -9.648 -2.349 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.302 -8.018 -0.238 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.869 -8.799 -0.166 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.665 -9.917 0.978 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.950 -10.904 0.311 1.00 0.00 H new ATOM 102 N PHE A 10 -3.913 -8.213 -1.639 1.00 0.00 N ATOM 103 CA PHE A 10 -2.820 -7.271 -1.851 1.00 0.00 C ATOM 104 C PHE A 10 -1.612 -7.638 -0.993 1.00 0.00 C ATOM 105 O PHE A 10 -1.687 -7.642 0.236 1.00 0.00 O ATOM 106 CB PHE A 10 -3.276 -5.847 -1.528 1.00 0.00 C ATOM 107 CG PHE A 10 -4.630 -5.511 -2.084 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.771 -5.100 -3.399 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.762 -5.605 -1.290 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.016 -4.790 -3.914 1.00 0.00 C ATOM 111 CE2 PHE A 10 -7.009 -5.296 -1.800 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.136 -4.887 -3.113 1.00 0.00 C ATOM 0 H PHE A 10 -4.262 -8.246 -0.681 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.528 -7.322 -2.900 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.294 -5.716 -0.446 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.545 -5.142 -1.922 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.898 -5.021 -4.030 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.669 -5.923 -0.262 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.112 -4.472 -4.942 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.884 -5.374 -1.172 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.110 -4.644 -3.512 1.00 0.00 H new ATOM 122 N LYS A 11 -0.499 -7.946 -1.650 1.00 0.00 N ATOM 123 CA LYS A 11 0.726 -8.313 -0.950 1.00 0.00 C ATOM 124 C LYS A 11 1.889 -7.427 -1.387 1.00 0.00 C ATOM 125 O LYS A 11 2.417 -7.577 -2.489 1.00 0.00 O ATOM 126 CB LYS A 11 1.066 -9.783 -1.211 1.00 0.00 C ATOM 127 CG LYS A 11 2.481 -10.160 -0.810 1.00 0.00 C ATOM 128 CD LYS A 11 2.613 -10.312 0.696 1.00 0.00 C ATOM 129 CE LYS A 11 3.747 -11.256 1.065 1.00 0.00 C ATOM 130 NZ LYS A 11 5.028 -10.865 0.414 1.00 0.00 N ATOM 0 H LYS A 11 -0.420 -7.949 -2.667 1.00 0.00 H new ATOM 0 HA LYS A 11 0.562 -8.168 0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.363 -10.412 -0.665 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.929 -9.996 -2.271 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.761 -11.094 -1.297 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.175 -9.397 -1.162 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.790 -9.336 1.147 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.677 -10.688 1.108 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.877 -11.262 2.147 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.485 -12.272 0.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.809 -11.411 0.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.973 -11.061 -0.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.197 -9.850 0.563 1.00 0.00 H new ATOM 144 N CYS A 12 2.283 -6.505 -0.515 1.00 0.00 N ATOM 145 CA CYS A 12 3.384 -5.595 -0.809 1.00 0.00 C ATOM 146 C CYS A 12 4.497 -6.315 -1.566 1.00 0.00 C ATOM 147 O CYS A 12 4.969 -7.369 -1.142 1.00 0.00 O ATOM 148 CB CYS A 12 3.937 -4.996 0.485 1.00 0.00 C ATOM 149 SG CYS A 12 5.214 -3.722 0.228 1.00 0.00 S ATOM 0 H CYS A 12 1.856 -6.368 0.401 1.00 0.00 H new ATOM 0 HA CYS A 12 3.001 -4.792 -1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.114 -4.561 1.052 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.356 -5.797 1.094 1.00 0.00 H new ATOM 0 HG CYS A 12 4.648 -2.557 0.113 1.00 0.00 H new ATOM 154 N SER A 13 4.910 -5.736 -2.689 1.00 0.00 N ATOM 155 CA SER A 13 5.965 -6.323 -3.508 1.00 0.00 C ATOM 156 C SER A 13 7.342 -5.982 -2.946 1.00 0.00 C ATOM 157 O SER A 13 8.366 -6.243 -3.580 1.00 0.00 O ATOM 158 CB SER A 13 5.854 -5.829 -4.952 1.00 0.00 C ATOM 159 OG SER A 13 4.616 -6.211 -5.527 1.00 0.00 O ATOM 0 H SER A 13 4.531 -4.862 -3.053 1.00 0.00 H new ATOM 0 HA SER A 13 5.843 -7.406 -3.492 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.951 -4.744 -4.977 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.674 -6.236 -5.543 1.00 0.00 H new ATOM 0 HG SER A 13 4.568 -5.882 -6.449 1.00 0.00 H new ATOM 165 N LEU A 14 7.359 -5.398 -1.754 1.00 0.00 N ATOM 166 CA LEU A 14 8.610 -5.020 -1.105 1.00 0.00 C ATOM 167 C LEU A 14 8.889 -5.913 0.100 1.00 0.00 C ATOM 168 O LEU A 14 9.965 -6.501 0.214 1.00 0.00 O ATOM 169 CB LEU A 14 8.558 -3.555 -0.667 1.00 0.00 C ATOM 170 CG LEU A 14 7.881 -2.588 -1.639 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.760 -1.205 -1.018 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.652 -2.521 -2.949 1.00 0.00 C ATOM 0 H LEU A 14 6.521 -5.176 -1.217 1.00 0.00 H new ATOM 0 HA LEU A 14 9.418 -5.149 -1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.038 -3.501 0.289 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.578 -3.211 -0.495 1.00 0.00 H new ATOM 0 HG LEU A 14 6.878 -2.958 -1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.276 -0.530 -1.724 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.164 -1.266 -0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.753 -0.826 -0.777 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.156 -1.828 -3.628 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.668 -2.175 -2.756 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.686 -3.512 -3.402 1.00 0.00 H new ATOM 184 N CYS A 15 7.913 -6.011 0.996 1.00 0.00 N ATOM 185 CA CYS A 15 8.052 -6.833 2.192 1.00 0.00 C ATOM 186 C CYS A 15 6.937 -7.872 2.271 1.00 0.00 C ATOM 187 O CYS A 15 6.129 -8.000 1.352 1.00 0.00 O ATOM 188 CB CYS A 15 8.035 -5.955 3.445 1.00 0.00 C ATOM 189 SG CYS A 15 6.455 -5.095 3.729 1.00 0.00 S ATOM 0 H CYS A 15 7.017 -5.531 0.916 1.00 0.00 H new ATOM 0 HA CYS A 15 9.007 -7.354 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.260 -6.575 4.313 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.831 -5.214 3.367 1.00 0.00 H new ATOM 0 HG CYS A 15 5.966 -4.698 2.592 1.00 0.00 H new ATOM 194 N GLU A 16 6.901 -8.611 3.375 1.00 0.00 N ATOM 195 CA GLU A 16 5.886 -9.639 3.573 1.00 0.00 C ATOM 196 C GLU A 16 4.602 -9.035 4.135 1.00 0.00 C ATOM 197 O GLU A 16 3.821 -9.717 4.798 1.00 0.00 O ATOM 198 CB GLU A 16 6.406 -10.726 4.516 1.00 0.00 C ATOM 199 CG GLU A 16 5.735 -12.075 4.319 1.00 0.00 C ATOM 200 CD GLU A 16 6.119 -13.080 5.388 1.00 0.00 C ATOM 201 OE1 GLU A 16 6.379 -12.656 6.533 1.00 0.00 O ATOM 202 OE2 GLU A 16 6.159 -14.289 5.079 1.00 0.00 O ATOM 0 H GLU A 16 7.563 -8.517 4.146 1.00 0.00 H new ATOM 0 HA GLU A 16 5.664 -10.085 2.604 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.480 -10.839 4.369 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.257 -10.403 5.546 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.653 -11.942 4.322 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.004 -12.471 3.340 1.00 0.00 H new ATOM 209 N TYR A 17 4.393 -7.751 3.865 1.00 0.00 N ATOM 210 CA TYR A 17 3.206 -7.054 4.345 1.00 0.00 C ATOM 211 C TYR A 17 2.044 -7.219 3.370 1.00 0.00 C ATOM 212 O TYR A 17 2.155 -6.880 2.192 1.00 0.00 O ATOM 213 CB TYR A 17 3.509 -5.568 4.547 1.00 0.00 C ATOM 214 CG TYR A 17 2.334 -4.777 5.076 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.237 -4.502 4.270 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.322 -4.303 6.382 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.161 -3.779 4.749 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.251 -3.580 6.870 1.00 0.00 C ATOM 219 CZ TYR A 17 0.173 -3.321 6.050 1.00 0.00 C ATOM 220 OH TYR A 17 -0.896 -2.600 6.531 1.00 0.00 O ATOM 0 H TYR A 17 5.030 -7.173 3.317 1.00 0.00 H new ATOM 0 HA TYR A 17 2.920 -7.494 5.300 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.345 -5.467 5.239 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.827 -5.138 3.597 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.225 -4.859 3.251 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.165 -4.503 7.027 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.684 -3.574 4.109 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.258 -3.220 7.888 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.730 -2.353 7.465 1.00 0.00 H new ATOM 230 N ALA A 18 0.930 -7.742 3.871 1.00 0.00 N ATOM 231 CA ALA A 18 -0.254 -7.950 3.046 1.00 0.00 C ATOM 232 C ALA A 18 -1.530 -7.720 3.849 1.00 0.00 C ATOM 233 O ALA A 18 -1.552 -7.904 5.066 1.00 0.00 O ATOM 234 CB ALA A 18 -0.245 -9.352 2.455 1.00 0.00 C ATOM 0 H ALA A 18 0.822 -8.029 4.844 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.232 -7.225 2.233 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.135 -9.494 1.841 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.645 -9.482 1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.239 -10.086 3.260 1.00 0.00 H new ATOM 240 N THR A 19 -2.592 -7.316 3.160 1.00 0.00 N ATOM 241 CA THR A 19 -3.872 -7.058 3.809 1.00 0.00 C ATOM 242 C THR A 19 -5.033 -7.310 2.854 1.00 0.00 C ATOM 243 O THR A 19 -4.836 -7.459 1.648 1.00 0.00 O ATOM 244 CB THR A 19 -3.956 -5.612 4.332 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.299 -5.311 4.727 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.501 -4.625 3.267 1.00 0.00 C ATOM 0 H THR A 19 -2.591 -7.160 2.152 1.00 0.00 H new ATOM 0 HA THR A 19 -3.943 -7.745 4.652 1.00 0.00 H new ATOM 0 HB THR A 19 -3.296 -5.521 5.195 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.296 -4.544 5.337 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.569 -3.610 3.659 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.469 -4.839 2.990 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.139 -4.718 2.388 1.00 0.00 H new ATOM 254 N ARG A 20 -6.243 -7.355 3.401 1.00 0.00 N ATOM 255 CA ARG A 20 -7.437 -7.589 2.597 1.00 0.00 C ATOM 256 C ARG A 20 -8.020 -6.272 2.093 1.00 0.00 C ATOM 257 O ARG A 20 -8.598 -6.212 1.008 1.00 0.00 O ATOM 258 CB ARG A 20 -8.487 -8.346 3.412 1.00 0.00 C ATOM 259 CG ARG A 20 -8.253 -9.847 3.464 1.00 0.00 C ATOM 260 CD ARG A 20 -8.927 -10.556 2.300 1.00 0.00 C ATOM 261 NE ARG A 20 -8.720 -12.001 2.346 1.00 0.00 N ATOM 262 CZ ARG A 20 -9.383 -12.863 1.583 1.00 0.00 C ATOM 263 NH1 ARG A 20 -10.290 -12.428 0.719 1.00 0.00 N ATOM 264 NH2 ARG A 20 -9.138 -14.164 1.683 1.00 0.00 N ATOM 0 H ARG A 20 -6.423 -7.233 4.398 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.152 -8.193 1.736 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.498 -7.953 4.429 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.472 -8.155 2.986 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.182 -10.050 3.445 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.636 -10.244 4.404 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.996 -10.342 2.315 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.536 -10.163 1.361 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.029 -12.368 3.000 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.480 -11.429 0.639 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.797 -13.092 0.135 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.440 -14.502 2.346 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.647 -14.825 1.097 1.00 0.00 H new ATOM 278 N SER A 21 -7.865 -5.220 2.890 1.00 0.00 N ATOM 279 CA SER A 21 -8.380 -3.904 2.527 1.00 0.00 C ATOM 280 C SER A 21 -7.278 -3.036 1.926 1.00 0.00 C ATOM 281 O SER A 21 -6.425 -2.512 2.642 1.00 0.00 O ATOM 282 CB SER A 21 -8.978 -3.212 3.753 1.00 0.00 C ATOM 283 OG SER A 21 -9.996 -2.300 3.378 1.00 0.00 O ATOM 0 H SER A 21 -7.387 -5.253 3.791 1.00 0.00 H new ATOM 0 HA SER A 21 -9.160 -4.040 1.778 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.387 -3.959 4.433 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.194 -2.684 4.295 1.00 0.00 H new ATOM 0 HG SER A 21 -9.658 -1.383 3.452 1.00 0.00 H new ATOM 289 N LYS A 22 -7.303 -2.890 0.606 1.00 0.00 N ATOM 290 CA LYS A 22 -6.309 -2.085 -0.094 1.00 0.00 C ATOM 291 C LYS A 22 -6.058 -0.771 0.640 1.00 0.00 C ATOM 292 O LYS A 22 -4.961 -0.216 0.580 1.00 0.00 O ATOM 293 CB LYS A 22 -6.769 -1.802 -1.526 1.00 0.00 C ATOM 294 CG LYS A 22 -7.879 -0.770 -1.616 1.00 0.00 C ATOM 295 CD LYS A 22 -9.251 -1.419 -1.546 1.00 0.00 C ATOM 296 CE LYS A 22 -9.631 -2.063 -2.871 1.00 0.00 C ATOM 297 NZ LYS A 22 -11.042 -2.540 -2.871 1.00 0.00 N ATOM 0 H LYS A 22 -8.001 -3.319 -0.001 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.376 -2.648 -0.123 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.916 -1.458 -2.111 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.112 -2.732 -1.979 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.774 -0.050 -0.804 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.786 -0.214 -2.549 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.258 -2.173 -0.759 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.996 -0.670 -1.277 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.491 -1.344 -3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.964 -2.901 -3.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.262 -2.972 -3.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.170 -3.245 -2.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.680 -1.736 -2.705 1.00 0.00 H new ATOM 311 N SER A 23 -7.081 -0.280 1.332 1.00 0.00 N ATOM 312 CA SER A 23 -6.971 0.969 2.076 1.00 0.00 C ATOM 313 C SER A 23 -5.820 0.907 3.076 1.00 0.00 C ATOM 314 O SER A 23 -5.001 1.821 3.152 1.00 0.00 O ATOM 315 CB SER A 23 -8.281 1.269 2.807 1.00 0.00 C ATOM 316 OG SER A 23 -8.595 0.243 3.732 1.00 0.00 O ATOM 0 H SER A 23 -7.995 -0.728 1.393 1.00 0.00 H new ATOM 0 HA SER A 23 -6.768 1.770 1.365 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.199 2.222 3.330 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.090 1.371 2.083 1.00 0.00 H new ATOM 0 HG SER A 23 -9.436 0.459 4.187 1.00 0.00 H new ATOM 322 N ASN A 24 -5.767 -0.179 3.840 1.00 0.00 N ATOM 323 CA ASN A 24 -4.717 -0.361 4.836 1.00 0.00 C ATOM 324 C ASN A 24 -3.338 -0.337 4.184 1.00 0.00 C ATOM 325 O ASN A 24 -2.473 0.452 4.566 1.00 0.00 O ATOM 326 CB ASN A 24 -4.918 -1.681 5.583 1.00 0.00 C ATOM 327 CG ASN A 24 -5.785 -1.522 6.817 1.00 0.00 C ATOM 328 OD1 ASN A 24 -5.447 -0.775 7.735 1.00 0.00 O ATOM 329 ND2 ASN A 24 -6.911 -2.226 6.843 1.00 0.00 N ATOM 0 H ASN A 24 -6.438 -0.946 3.789 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.777 0.464 5.546 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.375 -2.409 4.912 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.947 -2.082 5.874 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.535 -2.160 7.647 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.151 -2.833 6.059 1.00 0.00 H new ATOM 336 N LEU A 25 -3.141 -1.205 3.199 1.00 0.00 N ATOM 337 CA LEU A 25 -1.867 -1.284 2.492 1.00 0.00 C ATOM 338 C LEU A 25 -1.428 0.093 2.006 1.00 0.00 C ATOM 339 O LEU A 25 -0.293 0.513 2.237 1.00 0.00 O ATOM 340 CB LEU A 25 -1.977 -2.244 1.307 1.00 0.00 C ATOM 341 CG LEU A 25 -0.700 -2.458 0.494 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.464 -2.802 1.411 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.904 -3.551 -0.544 1.00 0.00 C ATOM 0 H LEU A 25 -3.847 -1.864 2.871 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.117 -1.660 3.188 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.313 -3.212 1.680 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.753 -1.874 0.637 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.465 -1.530 -0.027 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.365 -2.951 0.815 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.626 -1.986 2.115 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.237 -3.716 1.960 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.016 -3.689 -1.113 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.165 -4.484 -0.044 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.709 -3.265 -1.220 1.00 0.00 H new ATOM 355 N LYS A 26 -2.334 0.795 1.334 1.00 0.00 N ATOM 356 CA LYS A 26 -2.043 2.127 0.818 1.00 0.00 C ATOM 357 C LYS A 26 -1.288 2.958 1.851 1.00 0.00 C ATOM 358 O LYS A 26 -0.426 3.764 1.503 1.00 0.00 O ATOM 359 CB LYS A 26 -3.339 2.838 0.424 1.00 0.00 C ATOM 360 CG LYS A 26 -3.124 4.246 -0.104 1.00 0.00 C ATOM 361 CD LYS A 26 -3.141 5.271 1.017 1.00 0.00 C ATOM 362 CE LYS A 26 -4.554 5.750 1.313 1.00 0.00 C ATOM 363 NZ LYS A 26 -5.065 6.661 0.252 1.00 0.00 N ATOM 0 H LYS A 26 -3.277 0.463 1.134 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.413 2.018 -0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.851 2.248 -0.336 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.998 2.881 1.291 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.171 4.297 -0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.901 4.486 -0.829 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.708 4.835 1.917 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.517 6.122 0.743 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.217 4.890 1.403 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.569 6.266 2.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.917 7.149 0.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.335 7.363 0.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.300 6.108 -0.597 1.00 0.00 H new ATOM 377 N ALA A 27 -1.618 2.754 3.122 1.00 0.00 N ATOM 378 CA ALA A 27 -0.968 3.481 4.206 1.00 0.00 C ATOM 379 C ALA A 27 0.394 2.879 4.532 1.00 0.00 C ATOM 380 O ALA A 27 1.319 3.590 4.927 1.00 0.00 O ATOM 381 CB ALA A 27 -1.855 3.488 5.443 1.00 0.00 C ATOM 0 H ALA A 27 -2.331 2.092 3.426 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.812 4.509 3.879 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.357 4.034 6.244 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.803 3.972 5.208 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.041 2.463 5.763 1.00 0.00 H new ATOM 387 N HIS A 28 0.511 1.566 4.366 1.00 0.00 N ATOM 388 CA HIS A 28 1.762 0.868 4.643 1.00 0.00 C ATOM 389 C HIS A 28 2.819 1.212 3.598 1.00 0.00 C ATOM 390 O HIS A 28 3.977 1.460 3.931 1.00 0.00 O ATOM 391 CB HIS A 28 1.531 -0.643 4.674 1.00 0.00 C ATOM 392 CG HIS A 28 2.742 -1.441 4.299 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.668 -1.882 5.221 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.175 -1.880 3.094 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.619 -2.555 4.599 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.343 -2.569 3.308 1.00 0.00 N ATOM 0 H HIS A 28 -0.245 0.963 4.041 1.00 0.00 H new ATOM 0 HA HIS A 28 2.123 1.193 5.619 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.210 -0.933 5.675 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.717 -0.892 3.994 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.692 -1.718 2.142 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.477 -3.016 5.067 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.906 -3.019 2.586 1.00 0.00 H new ATOM 404 N MET A 29 2.411 1.225 2.333 1.00 0.00 N ATOM 405 CA MET A 29 3.324 1.539 1.239 1.00 0.00 C ATOM 406 C MET A 29 3.990 2.893 1.459 1.00 0.00 C ATOM 407 O MET A 29 5.176 3.064 1.181 1.00 0.00 O ATOM 408 CB MET A 29 2.575 1.536 -0.095 1.00 0.00 C ATOM 409 CG MET A 29 1.926 0.201 -0.425 1.00 0.00 C ATOM 410 SD MET A 29 3.094 -1.171 -0.370 1.00 0.00 S ATOM 411 CE MET A 29 4.172 -0.754 -1.738 1.00 0.00 C ATOM 0 H MET A 29 1.455 1.022 2.040 1.00 0.00 H new ATOM 0 HA MET A 29 4.099 0.773 1.214 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.806 2.309 -0.072 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.269 1.800 -0.893 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.116 0.012 0.279 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.480 0.254 -1.418 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.812 -1.605 -1.969 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.571 -0.504 -2.612 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.790 0.102 -1.466 1.00 0.00 H new ATOM 421 N ASN A 30 3.218 3.853 1.959 1.00 0.00 N ATOM 422 CA ASN A 30 3.734 5.193 2.215 1.00 0.00 C ATOM 423 C ASN A 30 4.972 5.138 3.106 1.00 0.00 C ATOM 424 O ASN A 30 5.964 5.820 2.849 1.00 0.00 O ATOM 425 CB ASN A 30 2.658 6.059 2.872 1.00 0.00 C ATOM 426 CG ASN A 30 1.809 6.797 1.854 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.331 7.443 0.946 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.493 6.704 2.003 1.00 0.00 N ATOM 0 H ASN A 30 2.234 3.728 2.195 1.00 0.00 H new ATOM 0 HA ASN A 30 4.015 5.636 1.260 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.016 5.430 3.489 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.132 6.781 3.537 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.129 7.180 1.349 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.104 6.157 2.771 1.00 0.00 H new ATOM 435 N ARG A 31 4.905 4.322 4.153 1.00 0.00 N ATOM 436 CA ARG A 31 6.020 4.179 5.081 1.00 0.00 C ATOM 437 C ARG A 31 7.325 3.934 4.330 1.00 0.00 C ATOM 438 O ARG A 31 8.314 4.639 4.535 1.00 0.00 O ATOM 439 CB ARG A 31 5.756 3.029 6.055 1.00 0.00 C ATOM 440 CG ARG A 31 4.586 3.282 6.993 1.00 0.00 C ATOM 441 CD ARG A 31 3.962 1.979 7.468 1.00 0.00 C ATOM 442 NE ARG A 31 4.587 1.488 8.693 1.00 0.00 N ATOM 443 CZ ARG A 31 4.273 0.331 9.266 1.00 0.00 C ATOM 444 NH1 ARG A 31 3.347 -0.450 8.726 1.00 0.00 N ATOM 445 NH2 ARG A 31 4.886 -0.047 10.380 1.00 0.00 N ATOM 0 H ARG A 31 4.091 3.750 4.380 1.00 0.00 H new ATOM 0 HA ARG A 31 6.114 5.108 5.643 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.565 2.119 5.486 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.654 2.852 6.647 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.926 3.859 7.853 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.833 3.883 6.483 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.896 2.129 7.640 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.056 1.226 6.686 1.00 0.00 H new ATOM 0 HE ARG A 31 5.304 2.065 9.133 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.874 -0.163 7.869 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.108 -1.338 9.168 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.599 0.551 10.798 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.644 -0.935 10.819 1.00 0.00 H new