USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 187 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -160:sc= -0.552 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.121 USER MOD Single : A 13 ASN : amide:sc= -0.0366 K(o=-0.037,f=-1.2) USER MOD Single : A 20 TYR OH : rot 45:sc= 1.26 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 1.827 -7.327 9.135 1.00 1.00 N ATOM 16 CA ASP A 2 0.566 -6.953 8.512 1.00 1.00 C ATOM 17 C ASP A 2 0.794 -5.944 7.389 1.00 1.00 C ATOM 18 O ASP A 2 0.673 -6.280 6.212 1.00 1.00 O ATOM 19 CB ASP A 2 -0.383 -6.371 9.562 1.00 1.00 C ATOM 20 CG ASP A 2 -1.682 -5.866 8.962 1.00 1.00 C ATOM 21 OD1 ASP A 2 -2.205 -6.524 8.038 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.175 -4.812 9.415 1.00 1.00 O ATOM 0 HA ASP A 2 0.115 -7.847 8.080 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.605 -7.134 10.308 1.00 1.00 H new ATOM 0 HB3 ASP A 2 0.115 -5.552 10.082 1.00 1.00 H new ATOM 27 N CYS A 3 1.128 -4.709 7.772 1.00 1.00 N ATOM 28 CA CYS A 3 1.383 -3.618 6.824 1.00 1.00 C ATOM 29 C CYS A 3 0.336 -3.541 5.717 1.00 1.00 C ATOM 30 O CYS A 3 -0.424 -4.480 5.486 1.00 1.00 O ATOM 31 CB CYS A 3 2.777 -3.714 6.218 1.00 1.00 C ATOM 32 SG CYS A 3 3.351 -5.401 5.833 1.00 1.00 S ATOM 0 H CYS A 3 1.230 -4.436 8.749 1.00 1.00 H new ATOM 0 HA CYS A 3 1.316 -2.698 7.405 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.797 -3.124 5.302 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.486 -3.256 6.908 1.00 1.00 H new ATOM 37 N GLY A 4 0.285 -2.388 5.052 1.00 1.00 N ATOM 38 CA GLY A 4 -0.669 -2.170 4.003 1.00 1.00 C ATOM 39 C GLY A 4 -0.817 -3.345 3.055 1.00 1.00 C ATOM 40 O GLY A 4 -0.020 -4.283 3.079 1.00 1.00 O ATOM 0 H GLY A 4 0.902 -1.597 5.233 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.640 -1.950 4.448 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.372 -1.290 3.432 1.00 1.00 H new ATOM 44 N LYS A 5 -1.836 -3.279 2.209 1.00 1.00 N ATOM 45 CA LYS A 5 -2.098 -4.328 1.230 1.00 1.00 C ATOM 46 C LYS A 5 -2.544 -3.726 -0.097 1.00 1.00 C ATOM 47 O LYS A 5 -2.825 -2.537 -0.183 1.00 1.00 O ATOM 48 CB LYS A 5 -3.162 -5.295 1.742 1.00 1.00 C ATOM 49 CG LYS A 5 -2.941 -5.738 3.172 1.00 1.00 C ATOM 50 CD LYS A 5 -3.210 -7.224 3.348 1.00 1.00 C ATOM 51 CE LYS A 5 -2.203 -8.067 2.582 1.00 1.00 C ATOM 52 NZ LYS A 5 -2.006 -9.403 3.208 1.00 1.00 N ATOM 0 H LYS A 5 -2.499 -2.505 2.180 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.170 -4.878 1.074 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.140 -4.820 1.665 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.183 -6.174 1.097 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -1.915 -5.516 3.467 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.594 -5.169 3.834 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -3.169 -7.479 4.407 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -4.218 -7.456 3.003 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -2.543 -8.194 1.554 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -1.249 -7.542 2.539 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -1.312 -9.946 2.656 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -1.657 -9.283 4.180 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -2.911 -9.915 3.226 1.00 1.00 H new ATOM 66 N LEU A 6 -2.605 -4.558 -1.129 1.00 1.00 N ATOM 67 CA LEU A 6 -3.009 -4.109 -2.462 1.00 1.00 C ATOM 68 C LEU A 6 -4.217 -3.169 -2.409 1.00 1.00 C ATOM 69 O LEU A 6 -5.360 -3.619 -2.335 1.00 1.00 O ATOM 70 CB LEU A 6 -3.328 -5.316 -3.349 1.00 1.00 C ATOM 71 CG LEU A 6 -2.260 -5.654 -4.390 1.00 1.00 C ATOM 72 CD1 LEU A 6 -2.603 -6.951 -5.105 1.00 1.00 C ATOM 73 CD2 LEU A 6 -2.111 -4.516 -5.388 1.00 1.00 C ATOM 0 H LEU A 6 -2.380 -5.551 -1.071 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.174 -3.552 -2.886 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.480 -6.187 -2.711 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.270 -5.130 -3.864 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.308 -5.788 -3.876 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.832 -7.175 -5.842 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.659 -7.763 -4.380 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -3.565 -6.846 -5.607 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -1.347 -4.773 -6.122 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.061 -4.351 -5.896 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.818 -3.607 -4.862 1.00 1.00 H new ATOM 85 N PHE A 7 -3.954 -1.858 -2.459 1.00 1.00 N ATOM 86 CA PHE A 7 -5.030 -0.851 -2.429 1.00 1.00 C ATOM 87 C PHE A 7 -5.622 -0.682 -1.030 1.00 1.00 C ATOM 88 O PHE A 7 -6.519 0.136 -0.827 1.00 1.00 O ATOM 89 CB PHE A 7 -6.142 -1.229 -3.413 1.00 1.00 C ATOM 90 CG PHE A 7 -5.633 -1.734 -4.733 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.650 -1.042 -5.422 1.00 1.00 C ATOM 92 CD2 PHE A 7 -6.137 -2.901 -5.284 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.180 -1.504 -6.636 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.670 -3.369 -6.498 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.690 -2.669 -7.175 1.00 1.00 C ATOM 0 H PHE A 7 -3.014 -1.468 -2.520 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.585 0.100 -2.722 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.772 -1.994 -2.959 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.774 -0.358 -3.586 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.247 -0.131 -5.005 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.904 -3.451 -4.759 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.414 -0.955 -7.163 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -6.071 -4.280 -6.917 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.323 -3.032 -8.124 1.00 1.00 H new ATOM 105 N SER A 8 -5.125 -1.451 -0.069 1.00 1.00 N ATOM 106 CA SER A 8 -5.619 -1.373 1.300 1.00 1.00 C ATOM 107 C SER A 8 -5.193 -0.075 1.970 1.00 1.00 C ATOM 108 O SER A 8 -4.360 -0.077 2.877 1.00 1.00 O ATOM 109 CB SER A 8 -5.123 -2.569 2.106 1.00 1.00 C ATOM 110 OG SER A 8 -6.047 -3.642 2.052 1.00 1.00 O ATOM 0 H SER A 8 -4.382 -2.135 -0.212 1.00 1.00 H new ATOM 0 HA SER A 8 -6.708 -1.391 1.266 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.158 -2.897 1.719 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.966 -2.272 3.143 1.00 1.00 H new ATOM 0 HG SER A 8 -5.883 -4.253 2.800 1.00 1.00 H new ATOM 116 N GLY A 9 -5.786 1.025 1.521 1.00 1.00 N ATOM 117 CA GLY A 9 -5.483 2.339 2.079 1.00 1.00 C ATOM 118 C GLY A 9 -4.052 2.473 2.567 1.00 1.00 C ATOM 119 O GLY A 9 -3.133 1.882 2.001 1.00 1.00 O ATOM 0 H GLY A 9 -6.479 1.034 0.773 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.673 3.099 1.322 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.162 2.538 2.908 1.00 1.00 H new ATOM 123 N CYS A 10 -3.872 3.249 3.628 1.00 1.00 N ATOM 124 CA CYS A 10 -2.556 3.461 4.211 1.00 1.00 C ATOM 125 C CYS A 10 -2.672 3.848 5.684 1.00 1.00 C ATOM 126 O CYS A 10 -2.734 5.030 6.023 1.00 1.00 O ATOM 127 CB CYS A 10 -1.792 4.539 3.437 1.00 1.00 C ATOM 128 SG CYS A 10 -0.242 3.947 2.681 1.00 1.00 S ATOM 0 H CYS A 10 -4.626 3.744 4.104 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.001 2.525 4.144 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.438 4.937 2.654 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.564 5.364 4.112 1.00 1.00 H new ATOM 133 N ASP A 11 -2.703 2.842 6.553 1.00 1.00 N ATOM 134 CA ASP A 11 -2.816 3.070 7.990 1.00 1.00 C ATOM 135 C ASP A 11 -1.534 3.679 8.553 1.00 1.00 C ATOM 136 O ASP A 11 -0.605 3.991 7.809 1.00 1.00 O ATOM 137 CB ASP A 11 -3.130 1.758 8.712 1.00 1.00 C ATOM 138 CG ASP A 11 -4.619 1.541 8.894 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.288 2.443 9.440 1.00 1.00 O ATOM 140 OD2 ASP A 11 -5.117 0.468 8.490 1.00 1.00 O ATOM 0 H ASP A 11 -2.651 1.859 6.286 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.631 3.774 8.155 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.711 0.926 8.146 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -2.644 1.758 9.687 1.00 1.00 H new ATOM 145 N THR A 12 -1.494 3.847 9.872 1.00 1.00 N ATOM 146 CA THR A 12 -0.331 4.420 10.537 1.00 1.00 C ATOM 147 C THR A 12 0.855 3.460 10.500 1.00 1.00 C ATOM 148 O THR A 12 1.708 3.545 9.618 1.00 1.00 O ATOM 149 CB THR A 12 -0.672 4.794 11.985 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.865 4.152 12.404 1.00 1.00 O ATOM 151 CG2 THR A 12 -0.852 6.283 12.191 1.00 1.00 C ATOM 0 H THR A 12 -2.256 3.593 10.501 1.00 1.00 H new ATOM 0 HA THR A 12 -0.048 5.325 9.999 1.00 1.00 H new ATOM 0 HB THR A 12 0.181 4.462 12.577 1.00 1.00 H new ATOM 0 HG1 THR A 12 -2.063 4.403 13.330 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.091 6.479 13.236 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.070 6.801 11.926 1.00 1.00 H new ATOM 0 HG23 THR A 12 -1.664 6.642 11.559 1.00 1.00 H new ATOM 159 N ASN A 13 0.900 2.552 11.464 1.00 1.00 N ATOM 160 CA ASN A 13 1.980 1.573 11.549 1.00 1.00 C ATOM 161 C ASN A 13 2.079 0.759 10.263 1.00 1.00 C ATOM 162 O ASN A 13 3.137 0.696 9.635 1.00 1.00 O ATOM 163 CB ASN A 13 1.757 0.639 12.740 1.00 1.00 C ATOM 164 CG ASN A 13 3.060 0.146 13.340 1.00 1.00 C ATOM 165 OD1 ASN A 13 4.125 0.287 12.740 1.00 1.00 O ATOM 166 ND2 ASN A 13 2.980 -0.438 14.530 1.00 1.00 N ATOM 0 H ASN A 13 0.200 2.471 12.202 1.00 1.00 H new ATOM 0 HA ASN A 13 2.916 2.113 11.689 1.00 1.00 H new ATOM 0 HB2 ASN A 13 1.182 1.161 13.505 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.161 -0.216 12.421 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.823 -0.791 14.983 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.075 -0.534 14.991 1.00 1.00 H new ATOM 173 N ALA A 14 0.967 0.147 9.872 1.00 1.00 N ATOM 174 CA ALA A 14 0.906 -0.657 8.657 1.00 1.00 C ATOM 175 C ALA A 14 0.972 0.212 7.400 1.00 1.00 C ATOM 176 O ALA A 14 0.419 -0.156 6.361 1.00 1.00 O ATOM 177 CB ALA A 14 -0.362 -1.498 8.651 1.00 1.00 C ATOM 0 H ALA A 14 0.087 0.194 10.385 1.00 1.00 H new ATOM 0 HA ALA A 14 1.775 -1.315 8.648 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.398 -2.095 7.740 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.364 -2.159 9.518 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.233 -0.844 8.691 1.00 1.00 H new ATOM 183 N ASP A 15 1.637 1.365 7.520 1.00 1.00 N ATOM 184 CA ASP A 15 1.791 2.336 6.434 1.00 1.00 C ATOM 185 C ASP A 15 2.399 1.713 5.183 1.00 1.00 C ATOM 186 O ASP A 15 3.410 2.182 4.659 1.00 1.00 O ATOM 187 CB ASP A 15 2.654 3.512 6.906 1.00 1.00 C ATOM 188 CG ASP A 15 1.866 4.803 7.014 1.00 1.00 C ATOM 189 OD1 ASP A 15 0.992 5.038 6.153 1.00 1.00 O ATOM 190 OD2 ASP A 15 2.123 5.579 7.958 1.00 1.00 O ATOM 0 H ASP A 15 2.090 1.654 8.387 1.00 1.00 H new ATOM 0 HA ASP A 15 0.795 2.690 6.168 1.00 1.00 H new ATOM 0 HB2 ASP A 15 3.089 3.273 7.877 1.00 1.00 H new ATOM 0 HB3 ASP A 15 3.482 3.653 6.212 1.00 1.00 H new ATOM 195 N CYS A 16 1.757 0.670 4.705 1.00 1.00 N ATOM 196 CA CYS A 16 2.192 -0.025 3.504 1.00 1.00 C ATOM 197 C CYS A 16 3.589 -0.600 3.653 1.00 1.00 C ATOM 198 O CYS A 16 4.562 0.122 3.875 1.00 1.00 O ATOM 199 CB CYS A 16 2.148 0.919 2.309 1.00 1.00 C ATOM 200 SG CYS A 16 1.250 0.268 0.866 1.00 1.00 S ATOM 0 H CYS A 16 0.919 0.277 5.134 1.00 1.00 H new ATOM 0 HA CYS A 16 1.507 -0.857 3.342 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.683 1.855 2.618 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.169 1.154 2.010 1.00 1.00 H new ATOM 205 N CYS A 17 3.667 -1.908 3.513 1.00 1.00 N ATOM 206 CA CYS A 17 4.935 -2.625 3.612 1.00 1.00 C ATOM 207 C CYS A 17 5.923 -2.138 2.556 1.00 1.00 C ATOM 208 O CYS A 17 5.577 -1.344 1.681 1.00 1.00 O ATOM 209 CB CYS A 17 4.718 -4.130 3.453 1.00 1.00 C ATOM 210 SG CYS A 17 5.143 -5.103 4.932 1.00 1.00 S ATOM 0 H CYS A 17 2.862 -2.506 3.328 1.00 1.00 H new ATOM 0 HA CYS A 17 5.350 -2.426 4.600 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.673 -4.311 3.200 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.315 -4.486 2.613 1.00 1.00 H new ATOM 215 N GLU A 18 7.155 -2.621 2.652 1.00 1.00 N ATOM 216 CA GLU A 18 8.213 -2.247 1.720 1.00 1.00 C ATOM 217 C GLU A 18 7.996 -2.847 0.327 1.00 1.00 C ATOM 218 O GLU A 18 8.855 -3.566 -0.184 1.00 1.00 O ATOM 219 CB GLU A 18 9.572 -2.684 2.271 1.00 1.00 C ATOM 220 CG GLU A 18 9.751 -4.192 2.327 1.00 1.00 C ATOM 221 CD GLU A 18 10.586 -4.636 3.513 1.00 1.00 C ATOM 222 OE1 GLU A 18 11.512 -3.893 3.898 1.00 1.00 O ATOM 223 OE2 GLU A 18 10.313 -5.728 4.055 1.00 1.00 O ATOM 0 H GLU A 18 7.449 -3.279 3.373 1.00 1.00 H new ATOM 0 HA GLU A 18 8.188 -1.162 1.616 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.360 -2.256 1.652 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.697 -2.275 3.273 1.00 1.00 H new ATOM 0 HG2 GLU A 18 8.772 -4.669 2.378 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.224 -4.533 1.406 1.00 1.00 H new ATOM 230 N GLY A 19 6.857 -2.544 -0.292 1.00 1.00 N ATOM 231 CA GLY A 19 6.580 -3.060 -1.619 1.00 1.00 C ATOM 232 C GLY A 19 5.698 -2.121 -2.411 1.00 1.00 C ATOM 233 O GLY A 19 6.134 -1.521 -3.394 1.00 1.00 O ATOM 0 H GLY A 19 6.125 -1.953 0.101 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.518 -3.215 -2.152 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.095 -4.033 -1.537 1.00 1.00 H new ATOM 237 N TYR A 20 4.457 -1.989 -1.970 1.00 1.00 N ATOM 238 CA TYR A 20 3.498 -1.115 -2.620 1.00 1.00 C ATOM 239 C TYR A 20 3.655 0.322 -2.126 1.00 1.00 C ATOM 240 O TYR A 20 4.208 0.562 -1.053 1.00 1.00 O ATOM 241 CB TYR A 20 2.061 -1.608 -2.393 1.00 1.00 C ATOM 242 CG TYR A 20 1.890 -2.703 -1.354 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.353 -2.554 -0.053 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.251 -3.892 -1.688 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.186 -3.559 0.882 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.079 -4.898 -0.758 1.00 1.00 C ATOM 247 CZ TYR A 20 1.548 -4.727 0.525 1.00 1.00 C ATOM 248 OH TYR A 20 1.379 -5.727 1.455 1.00 1.00 O ATOM 0 H TYR A 20 4.089 -2.482 -1.156 1.00 1.00 H new ATOM 0 HA TYR A 20 3.698 -1.135 -3.691 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.448 -0.756 -2.099 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.668 -1.971 -3.343 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.851 -1.639 0.233 1.00 1.00 H new ATOM 0 HD2 TYR A 20 0.882 -4.031 -2.694 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.554 -3.429 1.889 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.579 -5.814 -1.036 1.00 1.00 H new ATOM 0 HH TYR A 20 1.065 -5.340 2.298 1.00 1.00 H new ATOM 258 N VAL A 21 3.175 1.275 -2.922 1.00 1.00 N ATOM 259 CA VAL A 21 3.274 2.689 -2.569 1.00 1.00 C ATOM 260 C VAL A 21 2.208 3.082 -1.553 1.00 1.00 C ATOM 261 O VAL A 21 1.323 2.291 -1.233 1.00 1.00 O ATOM 262 CB VAL A 21 3.138 3.588 -3.811 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.355 3.444 -4.712 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.862 3.261 -4.570 1.00 1.00 C ATOM 0 H VAL A 21 2.715 1.094 -3.814 1.00 1.00 H new ATOM 0 HA VAL A 21 4.260 2.834 -2.129 1.00 1.00 H new ATOM 0 HB VAL A 21 3.081 4.625 -3.481 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.240 4.087 -5.584 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.251 3.734 -4.163 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.448 2.407 -5.035 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.783 3.907 -5.445 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.885 2.219 -4.889 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.001 3.423 -3.921 1.00 1.00 H new ATOM 274 N CYS A 22 2.297 4.311 -1.049 1.00 1.00 N ATOM 275 CA CYS A 22 1.333 4.800 -0.070 1.00 1.00 C ATOM 276 C CYS A 22 0.485 5.925 -0.647 1.00 1.00 C ATOM 277 O CYS A 22 0.034 6.814 0.075 1.00 1.00 O ATOM 278 CB CYS A 22 2.046 5.277 1.197 1.00 1.00 C ATOM 279 SG CYS A 22 0.927 5.605 2.598 1.00 1.00 S ATOM 0 H CYS A 22 3.023 4.982 -1.301 1.00 1.00 H new ATOM 0 HA CYS A 22 0.673 3.972 0.187 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.775 4.524 1.496 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.602 6.186 0.968 1.00 1.00 H new ATOM 284 N ARG A 23 0.257 5.864 -1.950 1.00 1.00 N ATOM 285 CA ARG A 23 -0.556 6.861 -2.634 1.00 1.00 C ATOM 286 C ARG A 23 -2.022 6.697 -2.227 1.00 1.00 C ATOM 287 O ARG A 23 -2.306 6.210 -1.133 1.00 1.00 O ATOM 288 CB ARG A 23 -0.385 6.724 -4.147 1.00 1.00 C ATOM 289 CG ARG A 23 0.996 7.131 -4.625 1.00 1.00 C ATOM 290 CD ARG A 23 1.085 7.114 -6.139 1.00 1.00 C ATOM 291 NE ARG A 23 2.320 7.727 -6.624 1.00 1.00 N ATOM 292 CZ ARG A 23 2.572 9.033 -6.563 1.00 1.00 C ATOM 293 NH1 ARG A 23 1.680 9.865 -6.040 1.00 1.00 N ATOM 294 NH2 ARG A 23 3.720 9.508 -7.026 1.00 1.00 N ATOM 0 H ARG A 23 0.625 5.132 -2.558 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.229 7.860 -2.346 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.574 5.690 -4.437 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.133 7.338 -4.649 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.231 8.130 -4.256 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.741 6.454 -4.208 1.00 1.00 H new ATOM 0 HD2 ARG A 23 1.028 6.085 -6.494 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.229 7.643 -6.558 1.00 1.00 H new ATOM 0 HE ARG A 23 3.030 7.119 -7.033 1.00 1.00 H new ATOM 0 HH11 ARG A 23 0.795 9.505 -5.682 1.00 1.00 H new ATOM 0 HH12 ARG A 23 1.879 10.864 -5.996 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.409 8.873 -7.429 1.00 1.00 H new ATOM 0 HH22 ARG A 23 3.914 10.508 -6.980 1.00 1.00 H new ATOM 308 N LEU A 24 -2.955 7.084 -3.100 1.00 1.00 N ATOM 309 CA LEU A 24 -4.378 6.944 -2.797 1.00 1.00 C ATOM 310 C LEU A 24 -4.669 5.542 -2.263 1.00 1.00 C ATOM 311 O LEU A 24 -5.587 5.342 -1.467 1.00 1.00 O ATOM 312 CB LEU A 24 -5.219 7.213 -4.047 1.00 1.00 C ATOM 313 CG LEU A 24 -4.897 8.520 -4.776 1.00 1.00 C ATOM 314 CD1 LEU A 24 -3.964 8.262 -5.949 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.175 9.198 -5.248 1.00 1.00 C ATOM 0 H LEU A 24 -2.752 7.492 -4.012 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.643 7.675 -2.033 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.084 6.384 -4.742 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.271 7.223 -3.763 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.393 9.187 -4.077 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.747 9.203 -6.455 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.035 7.822 -5.585 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -4.441 7.576 -6.649 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.926 10.125 -5.764 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.708 8.535 -5.930 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.808 9.420 -4.389 1.00 1.00 H new ATOM 327 N TRP A 25 -3.860 4.581 -2.701 1.00 1.00 N ATOM 328 CA TRP A 25 -3.992 3.195 -2.273 1.00 1.00 C ATOM 329 C TRP A 25 -2.634 2.583 -2.022 1.00 1.00 C ATOM 330 O TRP A 25 -1.597 3.171 -2.331 1.00 1.00 O ATOM 331 CB TRP A 25 -4.685 2.334 -3.334 1.00 1.00 C ATOM 332 CG TRP A 25 -4.621 2.891 -4.724 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.504 2.991 -5.501 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.703 3.409 -5.506 1.00 1.00 C ATOM 335 NE1 TRP A 25 -3.820 3.526 -6.723 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.165 3.799 -6.750 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.071 3.581 -5.280 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -5.950 4.348 -7.761 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.848 4.128 -6.284 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.287 4.505 -7.511 1.00 1.00 C ATOM 0 H TRP A 25 -3.098 4.742 -3.360 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.589 3.212 -1.361 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.232 1.343 -3.332 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.731 2.207 -3.055 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.512 2.691 -5.197 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.164 3.694 -7.486 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.513 3.292 -4.338 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.520 4.639 -8.708 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.906 4.267 -6.120 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.922 4.928 -8.275 1.00 1.00 H new ATOM 351 N CYS A 26 -2.659 1.365 -1.518 1.00 1.00 N ATOM 352 CA CYS A 26 -1.448 0.620 -1.286 1.00 1.00 C ATOM 353 C CYS A 26 -1.171 -0.218 -2.526 1.00 1.00 C ATOM 354 O CYS A 26 -1.120 -1.448 -2.476 1.00 1.00 O ATOM 355 CB CYS A 26 -1.583 -0.257 -0.048 1.00 1.00 C ATOM 356 SG CYS A 26 -0.701 0.381 1.411 1.00 1.00 S ATOM 0 H CYS A 26 -3.514 0.872 -1.261 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.615 1.299 -1.104 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.640 -0.362 0.197 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.208 -1.254 -0.279 1.00 1.00 H new ATOM 361 N LYS A 27 -1.054 0.483 -3.648 1.00 1.00 N ATOM 362 CA LYS A 27 -0.818 -0.130 -4.950 1.00 1.00 C ATOM 363 C LYS A 27 0.606 -0.665 -5.066 1.00 1.00 C ATOM 364 O LYS A 27 1.548 -0.071 -4.544 1.00 1.00 O ATOM 365 CB LYS A 27 -1.107 0.895 -6.056 1.00 1.00 C ATOM 366 CG LYS A 27 -0.586 0.510 -7.432 1.00 1.00 C ATOM 367 CD LYS A 27 0.416 1.530 -7.954 1.00 1.00 C ATOM 368 CE LYS A 27 -0.216 2.457 -8.980 1.00 1.00 C ATOM 369 NZ LYS A 27 -0.199 1.868 -10.347 1.00 1.00 N ATOM 0 H LYS A 27 -1.121 1.500 -3.680 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.491 -0.980 -5.061 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.185 1.046 -6.120 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.668 1.851 -5.771 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.115 -0.472 -7.382 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.420 0.429 -8.129 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.806 2.117 -7.123 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.263 1.012 -8.403 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -1.245 2.671 -8.690 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.318 3.407 -8.988 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.639 2.531 -11.016 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.784 1.687 -10.635 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.730 0.974 -10.346 1.00 1.00 H new ATOM 383 N LEU A 28 0.755 -1.778 -5.776 1.00 1.00 N ATOM 384 CA LEU A 28 2.065 -2.381 -5.984 1.00 1.00 C ATOM 385 C LEU A 28 2.986 -1.422 -6.723 1.00 1.00 C ATOM 386 O LEU A 28 2.536 -0.512 -7.419 1.00 1.00 O ATOM 387 CB LEU A 28 1.929 -3.690 -6.767 1.00 1.00 C ATOM 388 CG LEU A 28 2.015 -4.961 -5.920 1.00 1.00 C ATOM 389 CD1 LEU A 28 0.811 -5.072 -4.999 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.121 -6.188 -6.813 1.00 1.00 C ATOM 0 H LEU A 28 -0.016 -2.280 -6.217 1.00 1.00 H new ATOM 0 HA LEU A 28 2.501 -2.597 -5.009 1.00 1.00 H new ATOM 0 HB2 LEU A 28 0.973 -3.685 -7.291 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.710 -3.724 -7.527 1.00 1.00 H new ATOM 0 HG LEU A 28 2.912 -4.905 -5.304 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.890 -5.982 -4.405 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.779 -4.207 -4.336 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.101 -5.106 -5.595 1.00 1.00 H new ATOM 0 HD21 LEU A 28 2.181 -7.084 -6.195 1.00 1.00 H new ATOM 0 HD22 LEU A 28 1.242 -6.248 -7.454 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.016 -6.112 -7.431 1.00 1.00 H new ATOM 402 N ASP A 29 4.278 -1.636 -6.556 1.00 1.00 N ATOM 403 CA ASP A 29 5.288 -0.801 -7.194 1.00 1.00 C ATOM 404 C ASP A 29 5.279 -0.993 -8.707 1.00 1.00 C ATOM 405 O ASP A 29 6.199 -1.583 -9.275 1.00 1.00 O ATOM 406 CB ASP A 29 6.675 -1.124 -6.633 1.00 1.00 C ATOM 407 CG ASP A 29 7.605 0.073 -6.664 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.130 1.200 -6.413 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.808 -0.117 -6.939 1.00 1.00 O ATOM 0 H ASP A 29 4.658 -2.387 -5.980 1.00 1.00 H new ATOM 0 HA ASP A 29 5.051 0.241 -6.979 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.575 -1.477 -5.606 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.116 -1.938 -7.208 1.00 1.00 H new