USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.686 K(o=-0.69,f=-6.8!) USER MOD Single : A 11 GLN : amide:sc= -0.374 X(o=-0.37,f=0) USER MOD Single : A 12 ASN : amide:sc= -2.92 K(o=-2.9,f=-4.8!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.305 K(o=-0.3,f=-2.3!) USER MOD Single : A 24 GLN : amide:sc= -1.41 K(o=-1.4,f=-7.4!) USER MOD Single : A 28 MET CE :methyl 140:sc= -1.6 (180deg=-4.14!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 34:sc= 1.37 USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -3.775 5.307 1.708 1.00 0.00 N ATOM 44 CA GLU A 4 -3.874 3.955 1.172 1.00 0.00 C ATOM 45 C GLU A 4 -3.353 2.932 2.176 1.00 0.00 C ATOM 46 O GLU A 4 -3.861 1.812 2.257 1.00 0.00 O ATOM 47 CB GLU A 4 -3.093 3.847 -0.141 1.00 0.00 C ATOM 48 CG GLU A 4 -3.952 3.438 -1.327 1.00 0.00 C ATOM 49 CD GLU A 4 -4.570 2.065 -1.153 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.051 1.280 -0.333 1.00 0.00 O ATOM 51 OE2 GLU A 4 -5.575 1.775 -1.837 1.00 0.00 O ATOM 0 HA GLU A 4 -4.925 3.742 0.979 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.625 4.808 -0.356 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.289 3.121 -0.018 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.744 4.174 -1.468 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.344 3.447 -2.232 1.00 0.00 H new ATOM 58 N CYS A 5 -2.339 3.323 2.940 1.00 0.00 N ATOM 59 CA CYS A 5 -1.749 2.440 3.939 1.00 0.00 C ATOM 60 C CYS A 5 -2.276 2.763 5.333 1.00 0.00 C ATOM 61 O CYS A 5 -1.652 3.511 6.086 1.00 0.00 O ATOM 62 CB CYS A 5 -0.228 2.556 3.919 1.00 0.00 C ATOM 63 SG CYS A 5 0.625 1.359 4.995 1.00 0.00 S ATOM 0 H CYS A 5 -1.908 4.246 2.886 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.032 1.417 3.692 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.122 2.422 2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.053 3.565 4.222 1.00 0.00 H new ATOM 68 N ILE A 6 -3.429 2.194 5.672 1.00 0.00 N ATOM 69 CA ILE A 6 -4.038 2.421 6.976 1.00 0.00 C ATOM 70 C ILE A 6 -3.819 1.232 7.901 1.00 0.00 C ATOM 71 O ILE A 6 -3.112 1.332 8.903 1.00 0.00 O ATOM 72 CB ILE A 6 -5.548 2.690 6.854 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.821 3.715 5.751 1.00 0.00 C ATOM 74 CG2 ILE A 6 -6.111 3.169 8.183 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.246 5.084 6.044 1.00 0.00 C ATOM 0 H ILE A 6 -3.959 1.573 5.061 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.554 3.301 7.399 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.046 1.758 6.587 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.404 3.348 4.813 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.898 3.805 5.608 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.180 3.355 8.080 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.947 2.406 8.944 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.610 4.090 8.480 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.477 5.760 5.220 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.681 5.472 6.965 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.165 5.008 6.158 1.00 0.00 H new ATOM 87 N SER A 7 -4.432 0.106 7.557 1.00 0.00 N ATOM 88 CA SER A 7 -4.309 -1.108 8.351 1.00 0.00 C ATOM 89 C SER A 7 -3.463 -2.151 7.625 1.00 0.00 C ATOM 90 O SER A 7 -3.905 -3.277 7.397 1.00 0.00 O ATOM 91 CB SER A 7 -5.693 -1.680 8.663 1.00 0.00 C ATOM 92 OG SER A 7 -5.681 -2.417 9.873 1.00 0.00 O ATOM 0 H SER A 7 -5.021 0.009 6.730 1.00 0.00 H new ATOM 0 HA SER A 7 -3.811 -0.852 9.286 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.417 -0.868 8.735 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.016 -2.324 7.845 1.00 0.00 H new ATOM 0 HG SER A 7 -6.578 -2.770 10.050 1.00 0.00 H new ATOM 98 N ASN A 8 -2.242 -1.767 7.264 1.00 0.00 N ATOM 99 CA ASN A 8 -1.331 -2.666 6.565 1.00 0.00 C ATOM 100 C ASN A 8 -1.962 -3.182 5.272 1.00 0.00 C ATOM 101 O ASN A 8 -2.641 -4.208 5.271 1.00 0.00 O ATOM 102 CB ASN A 8 -0.955 -3.841 7.470 1.00 0.00 C ATOM 103 CG ASN A 8 -0.018 -4.817 6.800 1.00 0.00 C ATOM 104 OD1 ASN A 8 0.374 -4.634 5.647 1.00 0.00 O ATOM 105 ND2 ASN A 8 0.344 -5.864 7.525 1.00 0.00 N ATOM 0 H ASN A 8 -1.861 -0.838 7.444 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.430 -2.109 6.309 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.487 -3.460 8.378 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.861 -4.364 7.774 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.975 -6.563 7.132 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.008 -5.972 8.476 1.00 0.00 H new ATOM 112 N PRO A 9 -1.745 -2.475 4.148 1.00 0.00 N ATOM 113 CA PRO A 9 -2.299 -2.871 2.849 1.00 0.00 C ATOM 114 C PRO A 9 -1.809 -4.246 2.406 1.00 0.00 C ATOM 115 O PRO A 9 -2.531 -4.986 1.737 1.00 0.00 O ATOM 116 CB PRO A 9 -1.795 -1.790 1.884 1.00 0.00 C ATOM 117 CG PRO A 9 -0.649 -1.141 2.585 1.00 0.00 C ATOM 118 CD PRO A 9 -0.949 -1.240 4.053 1.00 0.00 C ATOM 0 HA PRO A 9 -3.386 -2.948 2.885 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.481 -2.225 0.935 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.579 -1.067 1.659 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.289 -1.641 2.344 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.543 -0.100 2.278 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.037 -1.301 4.648 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.505 -0.373 4.410 1.00 0.00 H new ATOM 126 N CYS A 10 -0.580 -4.581 2.783 1.00 0.00 N ATOM 127 CA CYS A 10 0.002 -5.868 2.421 1.00 0.00 C ATOM 128 C CYS A 10 -0.827 -7.015 2.991 1.00 0.00 C ATOM 129 O CYS A 10 -1.528 -6.849 3.990 1.00 0.00 O ATOM 130 CB CYS A 10 1.445 -5.961 2.920 1.00 0.00 C ATOM 131 SG CYS A 10 2.461 -4.482 2.583 1.00 0.00 S ATOM 0 H CYS A 10 0.031 -3.981 3.337 1.00 0.00 H new ATOM 0 HA CYS A 10 0.001 -5.948 1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.433 -6.141 3.995 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.921 -6.826 2.458 1.00 0.00 H new ATOM 136 N GLN A 11 -0.749 -8.176 2.347 1.00 0.00 N ATOM 137 CA GLN A 11 -1.500 -9.346 2.789 1.00 0.00 C ATOM 138 C GLN A 11 -0.572 -10.527 3.063 1.00 0.00 C ATOM 139 O GLN A 11 -0.952 -11.681 2.867 1.00 0.00 O ATOM 140 CB GLN A 11 -2.537 -9.732 1.732 1.00 0.00 C ATOM 141 CG GLN A 11 -3.938 -9.230 2.042 1.00 0.00 C ATOM 142 CD GLN A 11 -4.642 -10.075 3.085 1.00 0.00 C ATOM 143 OE1 GLN A 11 -5.376 -11.005 2.755 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.421 -9.753 4.355 1.00 0.00 N ATOM 0 H GLN A 11 -0.174 -8.331 1.519 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.008 -9.090 3.719 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.224 -9.336 0.766 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.562 -10.818 1.639 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.882 -8.199 2.392 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.529 -9.223 1.126 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.804 -8.973 4.584 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.868 -10.285 5.101 1.00 0.00 H new ATOM 153 N ASN A 12 0.642 -10.236 3.515 1.00 0.00 N ATOM 154 CA ASN A 12 1.611 -11.286 3.810 1.00 0.00 C ATOM 155 C ASN A 12 2.564 -10.873 4.930 1.00 0.00 C ATOM 156 O ASN A 12 3.648 -11.440 5.072 1.00 0.00 O ATOM 157 CB ASN A 12 2.402 -11.638 2.549 1.00 0.00 C ATOM 158 CG ASN A 12 1.751 -12.742 1.751 1.00 0.00 C ATOM 159 OD1 ASN A 12 0.792 -13.370 2.199 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.275 -12.983 0.561 1.00 0.00 N ATOM 0 H ASN A 12 0.978 -9.288 3.685 1.00 0.00 H new ATOM 0 HA ASN A 12 1.060 -12.164 4.149 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.499 -10.750 1.924 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.411 -11.942 2.829 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.884 -13.717 -0.029 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.070 -12.435 0.233 1.00 0.00 H new ATOM 167 N ASP A 13 2.157 -9.885 5.724 1.00 0.00 N ATOM 168 CA ASP A 13 2.979 -9.403 6.831 1.00 0.00 C ATOM 169 C ASP A 13 4.190 -8.646 6.302 1.00 0.00 C ATOM 170 O ASP A 13 5.311 -8.826 6.779 1.00 0.00 O ATOM 171 CB ASP A 13 3.432 -10.568 7.715 1.00 0.00 C ATOM 172 CG ASP A 13 3.434 -10.209 9.189 1.00 0.00 C ATOM 173 OD1 ASP A 13 3.693 -9.031 9.512 1.00 0.00 O ATOM 174 OD2 ASP A 13 3.176 -11.106 10.019 1.00 0.00 O ATOM 0 H ASP A 13 1.264 -9.403 5.621 1.00 0.00 H new ATOM 0 HA ASP A 13 2.375 -8.725 7.434 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.773 -11.421 7.553 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.434 -10.878 7.418 1.00 0.00 H new ATOM 179 N ALA A 14 3.950 -7.803 5.306 1.00 0.00 N ATOM 180 CA ALA A 14 5.009 -7.017 4.695 1.00 0.00 C ATOM 181 C ALA A 14 5.136 -5.649 5.359 1.00 0.00 C ATOM 182 O ALA A 14 4.243 -5.216 6.087 1.00 0.00 O ATOM 183 CB ALA A 14 4.740 -6.867 3.206 1.00 0.00 C ATOM 0 H ALA A 14 3.026 -7.647 4.904 1.00 0.00 H new ATOM 0 HA ALA A 14 5.955 -7.540 4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.535 -6.277 2.750 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.707 -7.852 2.741 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.785 -6.364 3.058 1.00 0.00 H new ATOM 189 N THR A 15 6.252 -4.974 5.102 1.00 0.00 N ATOM 190 CA THR A 15 6.496 -3.655 5.676 1.00 0.00 C ATOM 191 C THR A 15 5.959 -2.559 4.760 1.00 0.00 C ATOM 192 O THR A 15 6.227 -2.553 3.558 1.00 0.00 O ATOM 193 CB THR A 15 7.993 -3.450 5.919 1.00 0.00 C ATOM 194 OG1 THR A 15 8.485 -4.401 6.846 1.00 0.00 O ATOM 195 CG2 THR A 15 8.334 -2.075 6.453 1.00 0.00 C ATOM 0 H THR A 15 7.001 -5.318 4.501 1.00 0.00 H new ATOM 0 HA THR A 15 5.972 -3.596 6.630 1.00 0.00 H new ATOM 0 HB THR A 15 8.460 -3.568 4.941 1.00 0.00 H new ATOM 0 HG1 THR A 15 9.444 -4.255 6.987 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.411 -1.999 6.602 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.012 -1.317 5.739 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.824 -1.917 7.403 1.00 0.00 H new ATOM 202 N CYS A 16 5.200 -1.633 5.338 1.00 0.00 N ATOM 203 CA CYS A 16 4.625 -0.531 4.575 1.00 0.00 C ATOM 204 C CYS A 16 5.478 0.726 4.707 1.00 0.00 C ATOM 205 O CYS A 16 5.865 1.112 5.810 1.00 0.00 O ATOM 206 CB CYS A 16 3.198 -0.247 5.047 1.00 0.00 C ATOM 207 SG CYS A 16 2.219 0.764 3.888 1.00 0.00 S ATOM 0 H CYS A 16 4.969 -1.624 6.331 1.00 0.00 H new ATOM 0 HA CYS A 16 4.601 -0.822 3.525 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.685 -1.195 5.209 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.240 0.261 6.010 1.00 0.00 H new ATOM 212 N LEU A 17 5.766 1.361 3.575 1.00 0.00 N ATOM 213 CA LEU A 17 6.574 2.576 3.564 1.00 0.00 C ATOM 214 C LEU A 17 5.799 3.738 2.948 1.00 0.00 C ATOM 215 O LEU A 17 4.598 3.633 2.699 1.00 0.00 O ATOM 216 CB LEU A 17 7.874 2.341 2.791 1.00 0.00 C ATOM 217 CG LEU A 17 9.136 2.275 3.652 1.00 0.00 C ATOM 218 CD1 LEU A 17 10.342 1.901 2.805 1.00 0.00 C ATOM 219 CD2 LEU A 17 9.367 3.602 4.359 1.00 0.00 C ATOM 0 H LEU A 17 5.452 1.055 2.654 1.00 0.00 H new ATOM 0 HA LEU A 17 6.817 2.833 4.595 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.784 1.409 2.233 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.993 3.140 2.059 1.00 0.00 H new ATOM 0 HG LEU A 17 8.998 1.502 4.408 1.00 0.00 H new ATOM 0 HD11 LEU A 17 11.230 1.859 3.435 1.00 0.00 H new ATOM 0 HD12 LEU A 17 10.176 0.926 2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 17 10.485 2.649 2.025 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.269 3.538 4.968 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.484 4.393 3.619 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.513 3.827 4.998 1.00 0.00 H new ATOM 231 N ASP A 18 6.495 4.844 2.704 1.00 0.00 N ATOM 232 CA ASP A 18 5.872 6.025 2.118 1.00 0.00 C ATOM 233 C ASP A 18 6.132 6.088 0.616 1.00 0.00 C ATOM 234 O ASP A 18 7.189 5.670 0.140 1.00 0.00 O ATOM 235 CB ASP A 18 6.398 7.293 2.792 1.00 0.00 C ATOM 236 CG ASP A 18 5.547 7.715 3.973 1.00 0.00 C ATOM 237 OD1 ASP A 18 4.428 8.221 3.749 1.00 0.00 O ATOM 238 OD2 ASP A 18 6.000 7.538 5.124 1.00 0.00 O ATOM 0 H ASP A 18 7.490 4.947 2.903 1.00 0.00 H new ATOM 0 HA ASP A 18 4.796 5.956 2.280 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.422 7.125 3.127 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.430 8.102 2.063 1.00 0.00 H new ATOM 243 N GLN A 19 5.163 6.614 -0.125 1.00 0.00 N ATOM 244 CA GLN A 19 5.287 6.733 -1.573 1.00 0.00 C ATOM 245 C GLN A 19 4.581 7.988 -2.078 1.00 0.00 C ATOM 246 O GLN A 19 4.021 8.754 -1.294 1.00 0.00 O ATOM 247 CB GLN A 19 4.708 5.493 -2.260 1.00 0.00 C ATOM 248 CG GLN A 19 5.766 4.508 -2.730 1.00 0.00 C ATOM 249 CD GLN A 19 5.550 4.057 -4.161 1.00 0.00 C ATOM 250 OE1 GLN A 19 4.850 4.712 -4.933 1.00 0.00 O ATOM 251 NE2 GLN A 19 6.153 2.930 -4.524 1.00 0.00 N ATOM 0 H GLN A 19 4.283 6.965 0.253 1.00 0.00 H new ATOM 0 HA GLN A 19 6.346 6.812 -1.817 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.034 4.987 -1.569 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.111 5.808 -3.116 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.750 4.969 -2.643 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.763 3.637 -2.074 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.725 2.418 -3.852 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.044 2.577 -5.475 1.00 0.00 H new ATOM 260 N ILE A 20 4.614 8.191 -3.391 1.00 0.00 N ATOM 261 CA ILE A 20 3.980 9.350 -4.000 1.00 0.00 C ATOM 262 C ILE A 20 2.531 9.051 -4.372 1.00 0.00 C ATOM 263 O ILE A 20 2.258 8.442 -5.407 1.00 0.00 O ATOM 264 CB ILE A 20 4.740 9.801 -5.262 1.00 0.00 C ATOM 265 CG1 ILE A 20 5.055 8.601 -6.158 1.00 0.00 C ATOM 266 CG2 ILE A 20 6.016 10.534 -4.879 1.00 0.00 C ATOM 267 CD1 ILE A 20 5.002 8.920 -7.637 1.00 0.00 C ATOM 0 H ILE A 20 5.074 7.566 -4.053 1.00 0.00 H new ATOM 0 HA ILE A 20 4.004 10.152 -3.262 1.00 0.00 H new ATOM 0 HB ILE A 20 4.104 10.487 -5.822 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.048 8.224 -5.911 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.347 7.801 -5.942 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.541 10.846 -5.782 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.766 11.412 -4.283 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.656 9.870 -4.298 1.00 0.00 H new ATOM 0 HD11 ILE A 20 5.236 8.023 -8.211 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.003 9.268 -7.899 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.729 9.698 -7.868 1.00 0.00 H new ATOM 279 N GLY A 21 1.607 9.485 -3.522 1.00 0.00 N ATOM 280 CA GLY A 21 0.197 9.254 -3.778 1.00 0.00 C ATOM 281 C GLY A 21 -0.141 7.780 -3.903 1.00 0.00 C ATOM 282 O GLY A 21 -1.160 7.419 -4.491 1.00 0.00 O ATOM 0 H GLY A 21 1.809 9.992 -2.661 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.391 9.690 -2.971 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.091 9.768 -4.695 1.00 0.00 H new ATOM 286 N GLU A 22 0.715 6.927 -3.348 1.00 0.00 N ATOM 287 CA GLU A 22 0.500 5.485 -3.400 1.00 0.00 C ATOM 288 C GLU A 22 1.057 4.807 -2.153 1.00 0.00 C ATOM 289 O GLU A 22 1.591 5.466 -1.261 1.00 0.00 O ATOM 290 CB GLU A 22 1.154 4.896 -4.651 1.00 0.00 C ATOM 291 CG GLU A 22 0.638 5.497 -5.947 1.00 0.00 C ATOM 292 CD GLU A 22 0.725 4.530 -7.113 1.00 0.00 C ATOM 293 OE1 GLU A 22 1.824 4.396 -7.691 1.00 0.00 O ATOM 294 OE2 GLU A 22 -0.305 3.908 -7.447 1.00 0.00 O ATOM 0 H GLU A 22 1.563 7.209 -2.857 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.574 5.304 -3.441 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.232 5.048 -4.593 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.985 3.819 -4.667 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.399 5.806 -5.813 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.211 6.395 -6.180 1.00 0.00 H new ATOM 301 N PHE A 23 0.928 3.485 -2.097 1.00 0.00 N ATOM 302 CA PHE A 23 1.418 2.718 -0.960 1.00 0.00 C ATOM 303 C PHE A 23 2.706 1.981 -1.311 1.00 0.00 C ATOM 304 O PHE A 23 2.988 1.725 -2.483 1.00 0.00 O ATOM 305 CB PHE A 23 0.359 1.721 -0.495 1.00 0.00 C ATOM 306 CG PHE A 23 -0.090 0.786 -1.577 1.00 0.00 C ATOM 307 CD1 PHE A 23 0.646 -0.348 -1.875 1.00 0.00 C ATOM 308 CD2 PHE A 23 -1.245 1.041 -2.294 1.00 0.00 C ATOM 309 CE1 PHE A 23 0.236 -1.214 -2.871 1.00 0.00 C ATOM 310 CE2 PHE A 23 -1.662 0.181 -3.292 1.00 0.00 C ATOM 311 CZ PHE A 23 -0.920 -0.949 -3.581 1.00 0.00 C ATOM 0 H PHE A 23 0.488 2.924 -2.826 1.00 0.00 H new ATOM 0 HA PHE A 23 1.630 3.417 -0.151 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.758 1.139 0.336 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.504 2.268 -0.116 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.550 -0.558 -1.323 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.828 1.923 -2.071 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.818 -2.096 -3.094 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.566 0.391 -3.845 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.243 -1.624 -4.360 1.00 0.00 H new ATOM 321 N GLN A 24 3.484 1.641 -0.289 1.00 0.00 N ATOM 322 CA GLN A 24 4.743 0.932 -0.489 1.00 0.00 C ATOM 323 C GLN A 24 4.750 -0.388 0.276 1.00 0.00 C ATOM 324 O GLN A 24 5.194 -0.452 1.422 1.00 0.00 O ATOM 325 CB GLN A 24 5.920 1.801 -0.040 1.00 0.00 C ATOM 326 CG GLN A 24 7.144 1.674 -0.932 1.00 0.00 C ATOM 327 CD GLN A 24 8.107 0.605 -0.451 1.00 0.00 C ATOM 328 OE1 GLN A 24 7.779 -0.582 -0.440 1.00 0.00 O ATOM 329 NE2 GLN A 24 9.303 1.022 -0.052 1.00 0.00 N ATOM 0 H GLN A 24 3.265 1.845 0.686 1.00 0.00 H new ATOM 0 HA GLN A 24 4.845 0.717 -1.553 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.603 2.844 -0.018 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.194 1.529 0.979 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.826 1.441 -1.948 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.661 2.633 -0.972 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.532 2.016 -0.078 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.993 0.349 0.281 1.00 0.00 H new ATOM 338 N CYS A 25 4.252 -1.440 -0.367 1.00 0.00 N ATOM 339 CA CYS A 25 4.199 -2.759 0.252 1.00 0.00 C ATOM 340 C CYS A 25 5.475 -3.546 -0.035 1.00 0.00 C ATOM 341 O CYS A 25 5.704 -3.987 -1.161 1.00 0.00 O ATOM 342 CB CYS A 25 2.981 -3.533 -0.259 1.00 0.00 C ATOM 343 SG CYS A 25 1.611 -3.646 0.939 1.00 0.00 S ATOM 0 H CYS A 25 3.880 -1.404 -1.316 1.00 0.00 H new ATOM 0 HA CYS A 25 4.112 -2.626 1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.616 -3.055 -1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.294 -4.541 -0.533 1.00 0.00 H new ATOM 348 N ILE A 26 6.303 -3.716 0.992 1.00 0.00 N ATOM 349 CA ILE A 26 7.556 -4.449 0.850 1.00 0.00 C ATOM 350 C ILE A 26 7.363 -5.930 1.159 1.00 0.00 C ATOM 351 O ILE A 26 7.395 -6.340 2.320 1.00 0.00 O ATOM 352 CB ILE A 26 8.647 -3.881 1.776 1.00 0.00 C ATOM 353 CG1 ILE A 26 8.710 -2.357 1.654 1.00 0.00 C ATOM 354 CG2 ILE A 26 9.997 -4.500 1.447 1.00 0.00 C ATOM 355 CD1 ILE A 26 9.611 -1.705 2.680 1.00 0.00 C ATOM 0 H ILE A 26 6.129 -3.356 1.930 1.00 0.00 H new ATOM 0 HA ILE A 26 7.874 -4.335 -0.186 1.00 0.00 H new ATOM 0 HB ILE A 26 8.395 -4.134 2.806 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.060 -2.095 0.656 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.704 -1.951 1.756 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.758 -4.088 2.110 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.944 -5.580 1.582 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.258 -4.276 0.413 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.607 -0.625 2.534 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.249 -1.937 3.682 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.627 -2.083 2.565 1.00 0.00 H new ATOM 367 N CYS A 27 7.162 -6.726 0.115 1.00 0.00 N ATOM 368 CA CYS A 27 6.961 -8.159 0.270 1.00 0.00 C ATOM 369 C CYS A 27 8.254 -8.854 0.684 1.00 0.00 C ATOM 370 O CYS A 27 9.311 -8.229 0.763 1.00 0.00 O ATOM 371 CB CYS A 27 6.442 -8.757 -1.036 1.00 0.00 C ATOM 372 SG CYS A 27 5.097 -7.803 -1.812 1.00 0.00 S ATOM 0 H CYS A 27 7.134 -6.400 -0.851 1.00 0.00 H new ATOM 0 HA CYS A 27 6.224 -8.316 1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.270 -8.836 -1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.089 -9.770 -0.844 1.00 0.00 H new ATOM 377 N MET A 28 8.160 -10.154 0.948 1.00 0.00 N ATOM 378 CA MET A 28 9.318 -10.941 1.353 1.00 0.00 C ATOM 379 C MET A 28 10.290 -11.119 0.189 1.00 0.00 C ATOM 380 O MET A 28 9.979 -10.762 -0.948 1.00 0.00 O ATOM 381 CB MET A 28 8.867 -12.307 1.879 1.00 0.00 C ATOM 382 CG MET A 28 9.085 -12.486 3.372 1.00 0.00 C ATOM 383 SD MET A 28 9.383 -14.205 3.829 1.00 0.00 S ATOM 384 CE MET A 28 11.096 -14.127 4.343 1.00 0.00 C ATOM 0 H MET A 28 7.291 -10.685 0.888 1.00 0.00 H new ATOM 0 HA MET A 28 9.835 -10.406 2.149 1.00 0.00 H new ATOM 0 HB2 MET A 28 7.809 -12.441 1.656 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.407 -13.089 1.345 1.00 0.00 H new ATOM 0 HG2 MET A 28 9.933 -11.878 3.687 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.211 -12.117 3.910 1.00 0.00 H new ATOM 0 HE1 MET A 28 11.240 -14.751 5.225 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.735 -14.487 3.536 1.00 0.00 H new ATOM 0 HE3 MET A 28 11.358 -13.096 4.581 1.00 0.00 H new ATOM 394 N PRO A 29 11.485 -11.675 0.457 1.00 0.00 N ATOM 395 CA PRO A 29 12.499 -11.897 -0.576 1.00 0.00 C ATOM 396 C PRO A 29 12.170 -13.091 -1.464 1.00 0.00 C ATOM 397 O PRO A 29 12.378 -14.241 -1.078 1.00 0.00 O ATOM 398 CB PRO A 29 13.763 -12.165 0.235 1.00 0.00 C ATOM 399 CG PRO A 29 13.273 -12.774 1.501 1.00 0.00 C ATOM 400 CD PRO A 29 11.940 -12.131 1.786 1.00 0.00 C ATOM 0 HA PRO A 29 12.582 -11.053 -1.260 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.438 -12.838 -0.294 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.315 -11.244 0.425 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.171 -13.854 1.400 1.00 0.00 H new ATOM 0 HG3 PRO A 29 13.974 -12.595 2.316 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.239 -12.839 2.229 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.037 -11.299 2.484 1.00 0.00 H new ATOM 408 N GLY A 30 11.654 -12.810 -2.656 1.00 0.00 N ATOM 409 CA GLY A 30 11.302 -13.870 -3.581 1.00 0.00 C ATOM 410 C GLY A 30 9.806 -14.107 -3.649 1.00 0.00 C ATOM 411 O GLY A 30 9.358 -15.210 -3.960 1.00 0.00 O ATOM 0 H GLY A 30 11.473 -11.866 -2.998 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.672 -13.619 -4.575 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.799 -14.792 -3.279 1.00 0.00 H new ATOM 415 N TYR A 31 9.030 -13.068 -3.355 1.00 0.00 N ATOM 416 CA TYR A 31 7.575 -13.167 -3.382 1.00 0.00 C ATOM 417 C TYR A 31 7.008 -12.494 -4.627 1.00 0.00 C ATOM 418 O TYR A 31 7.754 -12.032 -5.491 1.00 0.00 O ATOM 419 CB TYR A 31 6.979 -12.530 -2.126 1.00 0.00 C ATOM 420 CG TYR A 31 6.776 -13.506 -0.988 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.810 -14.329 -0.561 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.551 -13.602 -0.342 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.628 -15.223 0.477 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.360 -14.493 0.698 1.00 0.00 C ATOM 425 CZ TYR A 31 6.402 -15.301 1.103 1.00 0.00 C ATOM 426 OH TYR A 31 6.217 -16.188 2.138 1.00 0.00 O ATOM 0 H TYR A 31 9.385 -12.148 -3.095 1.00 0.00 H new ATOM 0 HA TYR A 31 7.306 -14.223 -3.409 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.634 -11.726 -1.791 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.021 -12.076 -2.379 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.772 -14.269 -1.048 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.734 -12.970 -0.657 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.442 -15.857 0.796 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.401 -14.556 1.190 1.00 0.00 H new ATOM 0 HH TYR A 31 5.298 -16.117 2.470 1.00 0.00 H new ATOM 436 N GLU A 32 5.683 -12.440 -4.713 1.00 0.00 N ATOM 437 CA GLU A 32 5.014 -11.823 -5.853 1.00 0.00 C ATOM 438 C GLU A 32 3.718 -11.146 -5.421 1.00 0.00 C ATOM 439 O GLU A 32 3.344 -11.188 -4.249 1.00 0.00 O ATOM 440 CB GLU A 32 4.723 -12.870 -6.929 1.00 0.00 C ATOM 441 CG GLU A 32 5.972 -13.530 -7.489 1.00 0.00 C ATOM 442 CD GLU A 32 5.810 -13.951 -8.937 1.00 0.00 C ATOM 443 OE1 GLU A 32 6.008 -13.101 -9.830 1.00 0.00 O ATOM 444 OE2 GLU A 32 5.482 -15.133 -9.178 1.00 0.00 O ATOM 0 H GLU A 32 5.051 -12.816 -4.007 1.00 0.00 H new ATOM 0 HA GLU A 32 5.679 -11.064 -6.266 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.073 -13.638 -6.510 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.175 -12.398 -7.744 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.811 -12.839 -7.407 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.218 -14.404 -6.886 1.00 0.00 H new ATOM 451 N GLY A 33 3.035 -10.522 -6.376 1.00 0.00 N ATOM 452 CA GLY A 33 1.788 -9.844 -6.074 1.00 0.00 C ATOM 453 C GLY A 33 1.974 -8.356 -5.858 1.00 0.00 C ATOM 454 O GLY A 33 3.098 -7.883 -5.686 1.00 0.00 O ATOM 0 H GLY A 33 3.323 -10.474 -7.353 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.084 -10.004 -6.891 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.345 -10.285 -5.181 1.00 0.00 H new ATOM 458 N VAL A 34 0.870 -7.616 -5.865 1.00 0.00 N ATOM 459 CA VAL A 34 0.918 -6.172 -5.667 1.00 0.00 C ATOM 460 C VAL A 34 0.801 -5.816 -4.189 1.00 0.00 C ATOM 461 O VAL A 34 1.528 -4.959 -3.687 1.00 0.00 O ATOM 462 CB VAL A 34 -0.205 -5.460 -6.444 1.00 0.00 C ATOM 463 CG1 VAL A 34 -0.022 -3.951 -6.385 1.00 0.00 C ATOM 464 CG2 VAL A 34 -0.246 -5.944 -7.885 1.00 0.00 C ATOM 0 H VAL A 34 -0.068 -7.992 -6.005 1.00 0.00 H new ATOM 0 HA VAL A 34 1.883 -5.833 -6.045 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.158 -5.705 -5.975 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.825 -3.465 -6.940 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.048 -3.622 -5.346 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.938 -3.683 -6.827 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.045 -5.430 -8.419 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.708 -5.731 -8.368 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.430 -7.018 -7.903 1.00 0.00 H new ATOM 474 N TYR A 35 -0.118 -6.481 -3.496 1.00 0.00 N ATOM 475 CA TYR A 35 -0.330 -6.236 -2.074 1.00 0.00 C ATOM 476 C TYR A 35 0.339 -7.316 -1.229 1.00 0.00 C ATOM 477 O TYR A 35 -0.108 -7.618 -0.123 1.00 0.00 O ATOM 478 CB TYR A 35 -1.827 -6.184 -1.762 1.00 0.00 C ATOM 479 CG TYR A 35 -2.420 -4.795 -1.845 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.760 -3.702 -1.297 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.639 -4.577 -2.474 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.300 -2.431 -1.373 1.00 0.00 C ATOM 483 CE2 TYR A 35 -4.186 -3.311 -2.554 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.512 -2.241 -2.002 1.00 0.00 C ATOM 485 OH TYR A 35 -4.052 -0.978 -2.079 1.00 0.00 O ATOM 0 H TYR A 35 -0.728 -7.194 -3.896 1.00 0.00 H new ATOM 0 HA TYR A 35 0.120 -5.275 -1.826 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.356 -6.837 -2.456 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.994 -6.581 -0.761 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.810 -3.847 -0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.169 -5.412 -2.908 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.775 -1.592 -0.942 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.136 -3.160 -3.046 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.332 -0.319 -2.160 1.00 0.00 H new ATOM 495 N CYS A 36 1.414 -7.896 -1.757 1.00 0.00 N ATOM 496 CA CYS A 36 2.145 -8.944 -1.051 1.00 0.00 C ATOM 497 C CYS A 36 1.206 -10.063 -0.612 1.00 0.00 C ATOM 498 O CYS A 36 0.785 -10.117 0.543 1.00 0.00 O ATOM 499 CB CYS A 36 2.865 -8.362 0.166 1.00 0.00 C ATOM 500 SG CYS A 36 4.062 -7.050 -0.237 1.00 0.00 S ATOM 0 H CYS A 36 1.798 -7.658 -2.671 1.00 0.00 H new ATOM 0 HA CYS A 36 2.883 -9.361 -1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.123 -7.962 0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.385 -9.166 0.686 1.00 0.00 H new ATOM 505 N GLU A 37 0.882 -10.955 -1.542 1.00 0.00 N ATOM 506 CA GLU A 37 -0.007 -12.072 -1.251 1.00 0.00 C ATOM 507 C GLU A 37 0.292 -13.258 -2.162 1.00 0.00 C ATOM 508 O GLU A 37 0.352 -14.401 -1.709 1.00 0.00 O ATOM 509 CB GLU A 37 -1.468 -11.641 -1.410 1.00 0.00 C ATOM 510 CG GLU A 37 -2.466 -12.760 -1.163 1.00 0.00 C ATOM 511 CD GLU A 37 -2.422 -13.277 0.261 1.00 0.00 C ATOM 512 OE1 GLU A 37 -1.418 -13.924 0.628 1.00 0.00 O ATOM 513 OE2 GLU A 37 -3.391 -13.035 1.011 1.00 0.00 O ATOM 0 H GLU A 37 1.222 -10.926 -2.503 1.00 0.00 H new ATOM 0 HA GLU A 37 0.162 -12.382 -0.220 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.674 -10.824 -0.719 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.615 -11.251 -2.417 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.471 -12.401 -1.384 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.263 -13.581 -1.850 1.00 0.00 H new ATOM 520 N ILE A 38 0.479 -12.980 -3.448 1.00 0.00 N ATOM 521 CA ILE A 38 0.772 -14.024 -4.422 1.00 0.00 C ATOM 522 C ILE A 38 2.275 -14.250 -4.549 1.00 0.00 C ATOM 523 O ILE A 38 3.020 -14.089 -3.582 1.00 0.00 O ATOM 524 CB ILE A 38 0.200 -13.678 -5.810 1.00 0.00 C ATOM 525 CG1 ILE A 38 -1.247 -13.197 -5.687 1.00 0.00 C ATOM 526 CG2 ILE A 38 0.287 -14.884 -6.734 1.00 0.00 C ATOM 527 CD1 ILE A 38 -2.167 -14.210 -5.042 1.00 0.00 C ATOM 0 H ILE A 38 0.433 -12.039 -3.840 1.00 0.00 H new ATOM 0 HA ILE A 38 0.297 -14.935 -4.059 1.00 0.00 H new ATOM 0 HB ILE A 38 0.794 -12.871 -6.240 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.267 -12.276 -5.104 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.626 -12.954 -6.680 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.121 -14.624 -7.711 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.329 -15.184 -6.844 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.285 -15.709 -6.310 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.176 -13.802 -4.987 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.177 -15.123 -5.637 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.812 -14.436 -4.036 1.00 0.00 H new