USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 224 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 11 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 91:sc= 0.0718 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 81:sc= 0.19 USER MOD Single : A 21 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00148) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.197 X(o=-0.2,f=-0.078) USER MOD Single : A 35 LYS NZ :NH3+ 173:sc=-0.00348 (180deg=-0.0721) USER MOD Single : A 36 THR OG1 : rot 180:sc=-0.00236 USER MOD ----------------------------------------------------------------- ATOM 28 N GLU A 3 11.590 7.339 2.630 1.00 0.00 N ATOM 29 CA GLU A 3 11.406 6.526 1.431 1.00 0.00 C ATOM 30 C GLU A 3 9.995 6.795 0.901 1.00 0.00 C ATOM 31 O GLU A 3 8.998 6.437 1.530 1.00 0.00 O ATOM 32 CB GLU A 3 11.660 5.049 1.750 1.00 0.00 C ATOM 33 CG GLU A 3 11.550 4.097 0.543 1.00 0.00 C ATOM 34 CD GLU A 3 10.104 3.792 0.139 1.00 0.00 C ATOM 35 OE1 GLU A 3 9.383 3.227 0.991 1.00 0.00 O ATOM 36 OE2 GLU A 3 9.745 4.124 -1.011 1.00 0.00 O ATOM 0 HA GLU A 3 12.123 6.790 0.653 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.656 4.952 2.182 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.950 4.729 2.512 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.072 4.538 -0.307 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.058 3.162 0.779 1.00 0.00 H new ATOM 43 N SER A 4 9.946 7.500 -0.232 1.00 0.00 N ATOM 44 CA SER A 4 8.776 8.223 -0.721 1.00 0.00 C ATOM 45 C SER A 4 7.958 7.402 -1.728 1.00 0.00 C ATOM 46 O SER A 4 8.460 6.499 -2.398 1.00 0.00 O ATOM 47 CB SER A 4 9.234 9.566 -1.319 1.00 0.00 C ATOM 48 OG SER A 4 8.132 10.393 -1.636 1.00 0.00 O ATOM 0 H SER A 4 10.750 7.584 -0.854 1.00 0.00 H new ATOM 0 HA SER A 4 8.106 8.410 0.118 1.00 0.00 H new ATOM 0 HB2 SER A 4 9.883 10.079 -0.610 1.00 0.00 H new ATOM 0 HB3 SER A 4 9.824 9.384 -2.217 1.00 0.00 H new ATOM 0 HG SER A 4 7.916 10.960 -0.866 1.00 0.00 H new ATOM 54 N GLY A 5 6.676 7.766 -1.816 1.00 0.00 N ATOM 55 CA GLY A 5 5.633 7.202 -2.652 1.00 0.00 C ATOM 56 C GLY A 5 4.346 7.879 -2.172 1.00 0.00 C ATOM 57 O GLY A 5 4.023 7.654 -1.016 1.00 0.00 O ATOM 0 H GLY A 5 6.317 8.534 -1.249 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.818 7.404 -3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.577 6.119 -2.540 1.00 0.00 H new ATOM 61 N PRO A 6 3.641 8.726 -2.954 1.00 0.00 N ATOM 62 CA PRO A 6 2.523 9.573 -2.502 1.00 0.00 C ATOM 63 C PRO A 6 1.390 8.903 -1.698 1.00 0.00 C ATOM 64 O PRO A 6 0.585 9.594 -1.073 1.00 0.00 O ATOM 65 CB PRO A 6 2.004 10.284 -3.754 1.00 0.00 C ATOM 66 CG PRO A 6 3.278 10.422 -4.587 1.00 0.00 C ATOM 67 CD PRO A 6 4.008 9.104 -4.306 1.00 0.00 C ATOM 0 HA PRO A 6 2.917 10.254 -1.747 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.240 9.701 -4.268 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.562 11.252 -3.520 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.057 10.545 -5.647 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.869 11.285 -4.283 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.714 8.335 -5.020 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.087 9.228 -4.398 1.00 0.00 H new ATOM 75 N CYS A 7 1.381 7.566 -1.665 1.00 0.00 N ATOM 76 CA CYS A 7 0.786 6.706 -0.639 1.00 0.00 C ATOM 77 C CYS A 7 1.154 7.235 0.758 1.00 0.00 C ATOM 78 O CYS A 7 0.284 7.750 1.456 1.00 0.00 O ATOM 79 CB CYS A 7 1.258 5.263 -0.952 1.00 0.00 C ATOM 80 SG CYS A 7 0.058 3.928 -0.761 1.00 0.00 S ATOM 0 H CYS A 7 1.820 7.020 -2.406 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.304 6.706 -0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.620 5.244 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.111 5.042 -0.310 1.00 0.00 H new ATOM 85 N CYS A 8 2.447 7.257 1.103 1.00 0.00 N ATOM 86 CA CYS A 8 2.983 8.198 2.090 1.00 0.00 C ATOM 87 C CYS A 8 2.649 9.604 1.583 1.00 0.00 C ATOM 88 O CYS A 8 3.169 9.973 0.532 1.00 0.00 O ATOM 89 CB CYS A 8 4.519 8.140 2.199 1.00 0.00 C ATOM 90 SG CYS A 8 5.281 6.825 3.156 1.00 0.00 S ATOM 0 H CYS A 8 3.146 6.627 0.708 1.00 0.00 H new ATOM 0 HA CYS A 8 2.554 7.950 3.061 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.918 8.082 1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.854 9.088 2.620 1.00 0.00 H new ATOM 95 N ARG A 9 1.806 10.352 2.311 1.00 0.00 N ATOM 96 CA ARG A 9 1.209 11.655 1.953 1.00 0.00 C ATOM 97 C ARG A 9 1.932 12.341 0.794 1.00 0.00 C ATOM 98 O ARG A 9 1.476 12.372 -0.349 1.00 0.00 O ATOM 99 CB ARG A 9 1.184 12.584 3.182 1.00 0.00 C ATOM 100 CG ARG A 9 -0.124 12.510 3.960 1.00 0.00 C ATOM 101 CD ARG A 9 -0.446 11.111 4.495 1.00 0.00 C ATOM 102 NE ARG A 9 -1.664 11.125 5.320 1.00 0.00 N ATOM 103 CZ ARG A 9 -1.752 11.598 6.578 1.00 0.00 C ATOM 104 NH1 ARG A 9 -0.662 11.992 7.256 1.00 0.00 N ATOM 105 NH2 ARG A 9 -2.952 11.687 7.166 1.00 0.00 N ATOM 0 H ARG A 9 1.499 10.043 3.233 1.00 0.00 H new ATOM 0 HA ARG A 9 0.191 11.454 1.620 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.009 12.323 3.844 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.349 13.611 2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.078 13.207 4.797 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.939 12.839 3.315 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.576 10.421 3.661 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.393 10.743 5.086 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.514 10.744 4.904 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.258 11.937 6.819 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.754 12.347 8.208 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.790 11.398 6.661 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.028 12.044 8.118 1.00 0.00 H new ATOM 119 N ASN A 10 3.119 12.815 1.155 1.00 0.00 N ATOM 120 CA ASN A 10 4.237 13.184 0.304 1.00 0.00 C ATOM 121 C ASN A 10 5.528 12.443 0.706 1.00 0.00 C ATOM 122 O ASN A 10 6.520 12.509 -0.019 1.00 0.00 O ATOM 123 CB ASN A 10 4.445 14.697 0.447 1.00 0.00 C ATOM 124 CG ASN A 10 3.306 15.509 -0.176 1.00 0.00 C ATOM 125 OD1 ASN A 10 2.502 16.105 0.539 1.00 0.00 O ATOM 126 ND2 ASN A 10 3.228 15.528 -1.509 1.00 0.00 N ATOM 0 H ASN A 10 3.340 12.963 2.140 1.00 0.00 H new ATOM 0 HA ASN A 10 4.014 12.908 -0.727 1.00 0.00 H new ATOM 0 HB2 ASN A 10 4.531 14.950 1.504 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.387 14.977 -0.025 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.482 16.050 -1.969 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.914 15.021 -2.067 1.00 0.00 H new ATOM 133 N CYS A 11 5.534 11.804 1.887 1.00 0.00 N ATOM 134 CA CYS A 11 6.710 11.564 2.728 1.00 0.00 C ATOM 135 C CYS A 11 6.285 10.959 4.077 1.00 0.00 C ATOM 136 O CYS A 11 7.051 10.201 4.672 1.00 0.00 O ATOM 137 CB CYS A 11 7.462 12.894 2.956 1.00 0.00 C ATOM 138 SG CYS A 11 8.884 12.915 4.087 1.00 0.00 S ATOM 0 H CYS A 11 4.680 11.425 2.297 1.00 0.00 H new ATOM 0 HA CYS A 11 7.371 10.859 2.225 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.808 13.248 1.985 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.739 13.623 3.322 1.00 0.00 H new ATOM 0 HG CYS A 11 9.377 14.117 4.142 1.00 0.00 H new ATOM 143 N LYS A 12 5.078 11.300 4.566 1.00 0.00 N ATOM 144 CA LYS A 12 4.559 10.881 5.860 1.00 0.00 C ATOM 145 C LYS A 12 3.742 9.608 5.646 1.00 0.00 C ATOM 146 O LYS A 12 2.703 9.644 4.989 1.00 0.00 O ATOM 147 CB LYS A 12 3.693 11.987 6.497 1.00 0.00 C ATOM 148 CG LYS A 12 4.429 13.319 6.718 1.00 0.00 C ATOM 149 CD LYS A 12 5.524 13.215 7.792 1.00 0.00 C ATOM 150 CE LYS A 12 6.141 14.584 8.115 1.00 0.00 C ATOM 151 NZ LYS A 12 6.889 15.140 6.973 1.00 0.00 N ATOM 0 H LYS A 12 4.427 11.891 4.049 1.00 0.00 H new ATOM 0 HA LYS A 12 5.384 10.690 6.547 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.826 12.166 5.860 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.316 11.630 7.456 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.876 13.644 5.778 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.710 14.084 7.010 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.102 12.784 8.700 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.305 12.536 7.450 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.351 15.278 8.403 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.808 14.487 8.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.288 16.064 7.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.660 14.491 6.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.248 15.258 6.162 1.00 0.00 H new ATOM 165 N PHE A 13 4.219 8.492 6.214 1.00 0.00 N ATOM 166 CA PHE A 13 3.559 7.189 6.208 1.00 0.00 C ATOM 167 C PHE A 13 2.099 7.342 6.658 1.00 0.00 C ATOM 168 O PHE A 13 1.855 7.753 7.793 1.00 0.00 O ATOM 169 CB PHE A 13 4.330 6.192 7.089 1.00 0.00 C ATOM 170 CG PHE A 13 5.813 6.054 6.779 1.00 0.00 C ATOM 171 CD1 PHE A 13 6.246 5.203 5.739 1.00 0.00 C ATOM 172 CD2 PHE A 13 6.759 6.843 7.473 1.00 0.00 C ATOM 173 CE1 PHE A 13 7.595 5.215 5.332 1.00 0.00 C ATOM 174 CE2 PHE A 13 8.124 6.785 7.123 1.00 0.00 C ATOM 175 CZ PHE A 13 8.540 5.974 6.047 1.00 0.00 C ATOM 0 H PHE A 13 5.111 8.477 6.709 1.00 0.00 H new ATOM 0 HA PHE A 13 3.556 6.789 5.194 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.221 6.495 8.130 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.864 5.212 6.991 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.542 4.542 5.255 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.435 7.492 8.273 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.904 4.641 4.471 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.850 7.361 7.678 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.584 5.935 5.772 1.00 0.00 H new ATOM 185 N LEU A 14 1.141 7.082 5.751 1.00 0.00 N ATOM 186 CA LEU A 14 -0.266 7.430 5.925 1.00 0.00 C ATOM 187 C LEU A 14 -0.963 6.545 6.970 1.00 0.00 C ATOM 188 O LEU A 14 -0.323 5.936 7.829 1.00 0.00 O ATOM 189 CB LEU A 14 -0.966 7.504 4.541 1.00 0.00 C ATOM 190 CG LEU A 14 -1.127 6.244 3.671 1.00 0.00 C ATOM 191 CD1 LEU A 14 -1.420 4.935 4.413 1.00 0.00 C ATOM 192 CD2 LEU A 14 -2.271 6.540 2.674 1.00 0.00 C ATOM 0 H LEU A 14 1.334 6.616 4.864 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.343 8.428 6.355 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.965 7.907 4.708 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.422 8.237 3.946 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.162 6.062 3.199 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.512 4.122 3.693 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.605 4.718 5.104 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.352 5.033 4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.426 5.674 2.031 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.188 6.752 3.224 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.007 7.403 2.063 1.00 0.00 H new ATOM 204 N LYS A 15 -2.292 6.478 6.875 1.00 0.00 N ATOM 205 CA LYS A 15 -3.153 5.638 7.701 1.00 0.00 C ATOM 206 C LYS A 15 -3.003 4.162 7.275 1.00 0.00 C ATOM 207 O LYS A 15 -3.856 3.645 6.553 1.00 0.00 O ATOM 208 CB LYS A 15 -4.618 6.118 7.622 1.00 0.00 C ATOM 209 CG LYS A 15 -4.890 7.499 8.251 1.00 0.00 C ATOM 210 CD LYS A 15 -4.369 8.724 7.473 1.00 0.00 C ATOM 211 CE LYS A 15 -4.863 8.815 6.019 1.00 0.00 C ATOM 212 NZ LYS A 15 -6.333 8.863 5.931 1.00 0.00 N ATOM 0 H LYS A 15 -2.815 7.029 6.194 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.847 5.719 8.744 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.918 6.148 6.575 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.252 5.381 8.114 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.967 7.609 8.380 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.447 7.514 9.247 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.668 9.629 8.002 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.279 8.701 7.472 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.444 9.705 5.550 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.495 7.956 5.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.619 8.924 4.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.734 8.002 6.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.684 9.697 6.443 1.00 0.00 H new ATOM 226 N GLU A 16 -1.905 3.515 7.716 1.00 0.00 N ATOM 227 CA GLU A 16 -1.473 2.134 7.466 1.00 0.00 C ATOM 228 C GLU A 16 -2.600 1.194 7.022 1.00 0.00 C ATOM 229 O GLU A 16 -3.580 1.012 7.747 1.00 0.00 O ATOM 230 CB GLU A 16 -0.778 1.601 8.736 1.00 0.00 C ATOM 231 CG GLU A 16 -0.254 0.163 8.581 1.00 0.00 C ATOM 232 CD GLU A 16 0.508 -0.303 9.823 1.00 0.00 C ATOM 233 OE1 GLU A 16 1.668 0.136 9.981 1.00 0.00 O ATOM 234 OE2 GLU A 16 -0.081 -1.090 10.596 1.00 0.00 O ATOM 0 H GLU A 16 -1.236 3.999 8.315 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.781 2.156 6.624 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.053 2.258 8.991 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.480 1.637 9.569 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.091 -0.510 8.394 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.400 0.107 7.711 1.00 0.00 H new ATOM 241 N GLY A 17 -2.445 0.601 5.830 1.00 0.00 N ATOM 242 CA GLY A 17 -3.433 -0.257 5.201 1.00 0.00 C ATOM 243 C GLY A 17 -4.306 0.551 4.238 1.00 0.00 C ATOM 244 O GLY A 17 -5.531 0.496 4.339 1.00 0.00 O ATOM 0 H GLY A 17 -1.601 0.715 5.269 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.934 -1.062 4.661 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.057 -0.723 5.963 1.00 0.00 H new ATOM 248 N THR A 18 -3.679 1.283 3.297 1.00 0.00 N ATOM 249 CA THR A 18 -4.361 2.014 2.227 1.00 0.00 C ATOM 250 C THR A 18 -3.757 1.677 0.858 1.00 0.00 C ATOM 251 O THR A 18 -2.630 2.069 0.571 1.00 0.00 O ATOM 252 CB THR A 18 -4.295 3.522 2.476 1.00 0.00 C ATOM 253 OG1 THR A 18 -4.935 3.870 3.690 1.00 0.00 O ATOM 254 CG2 THR A 18 -4.918 4.303 1.311 1.00 0.00 C ATOM 0 H THR A 18 -2.664 1.381 3.264 1.00 0.00 H new ATOM 0 HA THR A 18 -5.406 1.705 2.226 1.00 0.00 H new ATOM 0 HB THR A 18 -3.242 3.792 2.551 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.329 3.696 4.441 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.857 5.372 1.516 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.377 4.078 0.392 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.963 4.015 1.197 1.00 0.00 H new ATOM 262 N ILE A 19 -4.540 1.010 0.000 1.00 0.00 N ATOM 263 CA ILE A 19 -4.180 0.526 -1.337 1.00 0.00 C ATOM 264 C ILE A 19 -3.496 1.616 -2.184 1.00 0.00 C ATOM 265 O ILE A 19 -4.043 2.701 -2.374 1.00 0.00 O ATOM 266 CB ILE A 19 -5.428 -0.035 -2.050 1.00 0.00 C ATOM 267 CG1 ILE A 19 -6.070 -1.203 -1.279 1.00 0.00 C ATOM 268 CG2 ILE A 19 -5.176 -0.365 -3.529 1.00 0.00 C ATOM 269 CD1 ILE A 19 -7.443 -1.645 -1.810 1.00 0.00 C ATOM 0 H ILE A 19 -5.505 0.780 0.238 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.453 -0.277 -1.217 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.162 0.770 -2.050 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.392 -2.056 -1.309 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.175 -0.916 -0.233 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.090 -0.755 -3.976 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.872 0.539 -4.057 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.387 -1.113 -3.606 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.818 -2.472 -1.206 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.141 -0.810 -1.754 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.346 -1.968 -2.847 1.00 0.00 H new ATOM 281 N CYS A 20 -2.320 1.276 -2.728 1.00 0.00 N ATOM 282 CA CYS A 20 -1.614 2.011 -3.782 1.00 0.00 C ATOM 283 C CYS A 20 -2.370 1.885 -5.112 1.00 0.00 C ATOM 284 O CYS A 20 -2.727 2.896 -5.717 1.00 0.00 O ATOM 285 CB CYS A 20 -0.161 1.520 -3.918 1.00 0.00 C ATOM 286 SG CYS A 20 0.843 2.330 -5.197 1.00 0.00 S ATOM 0 H CYS A 20 -1.813 0.442 -2.431 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.579 3.065 -3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.337 1.652 -2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.179 0.450 -4.123 1.00 0.00 H new ATOM 291 N LYS A 21 -2.601 0.639 -5.557 1.00 0.00 N ATOM 292 CA LYS A 21 -3.302 0.293 -6.793 1.00 0.00 C ATOM 293 C LYS A 21 -4.220 -0.922 -6.583 1.00 0.00 C ATOM 294 O LYS A 21 -3.825 -1.917 -5.974 1.00 0.00 O ATOM 295 CB LYS A 21 -2.296 0.064 -7.928 1.00 0.00 C ATOM 296 CG LYS A 21 -3.020 -0.078 -9.275 1.00 0.00 C ATOM 297 CD LYS A 21 -2.015 -0.038 -10.431 1.00 0.00 C ATOM 298 CE LYS A 21 -2.709 -0.055 -11.801 1.00 0.00 C ATOM 299 NZ LYS A 21 -3.435 -1.315 -12.047 1.00 0.00 N ATOM 0 H LYS A 21 -2.290 -0.184 -5.041 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.941 1.128 -7.080 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.595 0.897 -7.973 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.712 -0.834 -7.727 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.574 -1.016 -9.300 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.748 0.725 -9.390 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.402 0.859 -10.347 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.342 -0.892 -10.355 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.406 0.781 -11.863 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.965 0.092 -12.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.872 -1.285 -12.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.771 -2.114 -11.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.175 -1.436 -11.326 1.00 0.00 H new ATOM 419 N ASP A 29 -4.297 -6.220 -3.649 1.00 0.00 N ATOM 420 CA ASP A 29 -4.205 -4.768 -3.511 1.00 0.00 C ATOM 421 C ASP A 29 -3.013 -4.376 -2.619 1.00 0.00 C ATOM 422 O ASP A 29 -2.495 -5.219 -1.890 1.00 0.00 O ATOM 423 CB ASP A 29 -5.526 -4.205 -2.966 1.00 0.00 C ATOM 424 CG ASP A 29 -6.795 -4.822 -3.565 1.00 0.00 C ATOM 425 OD1 ASP A 29 -6.839 -4.962 -4.805 1.00 0.00 O ATOM 426 OD2 ASP A 29 -7.701 -5.150 -2.768 1.00 0.00 O ATOM 0 HA ASP A 29 -4.031 -4.332 -4.495 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.546 -4.350 -1.886 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.545 -3.130 -3.144 1.00 0.00 H new ATOM 431 N ASP A 30 -2.530 -3.127 -2.717 1.00 0.00 N ATOM 432 CA ASP A 30 -1.097 -2.844 -2.573 1.00 0.00 C ATOM 433 C ASP A 30 -0.836 -1.693 -1.599 1.00 0.00 C ATOM 434 O ASP A 30 -0.347 -0.627 -1.961 1.00 0.00 O ATOM 435 CB ASP A 30 -0.511 -2.570 -3.960 1.00 0.00 C ATOM 436 CG ASP A 30 -0.568 -3.799 -4.874 1.00 0.00 C ATOM 437 OD1 ASP A 30 0.239 -4.724 -4.635 1.00 0.00 O ATOM 438 OD2 ASP A 30 -1.423 -3.797 -5.787 1.00 0.00 O ATOM 0 H ASP A 30 -3.107 -2.305 -2.894 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.600 -3.712 -2.140 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.056 -1.749 -4.426 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.525 -2.246 -3.856 1.00 0.00 H new ATOM 443 N TYR A 31 -1.163 -1.945 -0.338 1.00 0.00 N ATOM 444 CA TYR A 31 -1.319 -0.947 0.717 1.00 0.00 C ATOM 445 C TYR A 31 0.005 -0.273 1.103 1.00 0.00 C ATOM 446 O TYR A 31 1.004 -0.961 1.312 1.00 0.00 O ATOM 447 CB TYR A 31 -1.982 -1.571 1.961 1.00 0.00 C ATOM 448 CG TYR A 31 -3.173 -2.483 1.692 1.00 0.00 C ATOM 449 CD1 TYR A 31 -2.956 -3.827 1.311 1.00 0.00 C ATOM 450 CD2 TYR A 31 -4.494 -1.985 1.753 1.00 0.00 C ATOM 451 CE1 TYR A 31 -4.032 -4.614 0.853 1.00 0.00 C ATOM 452 CE2 TYR A 31 -5.581 -2.816 1.418 1.00 0.00 C ATOM 453 CZ TYR A 31 -5.342 -4.100 0.886 1.00 0.00 C ATOM 454 OH TYR A 31 -6.383 -4.915 0.555 1.00 0.00 O ATOM 0 H TYR A 31 -1.335 -2.894 -0.006 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.966 -0.168 0.314 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.228 -2.141 2.504 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.307 -0.765 2.619 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.965 -4.251 1.371 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.671 -0.964 2.057 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.852 -5.610 0.477 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.593 -2.471 1.568 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.224 -4.417 0.627 1.00 0.00 H new ATOM 464 N CYS A 32 -0.014 1.062 1.281 1.00 0.00 N ATOM 465 CA CYS A 32 1.018 1.784 2.034 1.00 0.00 C ATOM 466 C CYS A 32 0.997 1.261 3.462 1.00 0.00 C ATOM 467 O CYS A 32 -0.063 0.970 4.028 1.00 0.00 O ATOM 468 CB CYS A 32 0.908 3.333 2.074 1.00 0.00 C ATOM 469 SG CYS A 32 -0.451 4.106 1.175 1.00 0.00 S ATOM 0 H CYS A 32 -0.746 1.665 0.906 1.00 0.00 H new ATOM 0 HA CYS A 32 1.949 1.593 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.833 3.636 3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.841 3.745 1.689 1.00 0.00 H new ATOM 474 N ASN A 33 2.202 1.179 4.015 1.00 0.00 N ATOM 475 CA ASN A 33 2.497 0.746 5.346 1.00 0.00 C ATOM 476 C ASN A 33 3.073 1.965 6.055 1.00 0.00 C ATOM 477 O ASN A 33 4.002 2.613 5.580 1.00 0.00 O ATOM 478 CB ASN A 33 3.478 -0.431 5.294 1.00 0.00 C ATOM 479 CG ASN A 33 2.878 -1.621 4.548 1.00 0.00 C ATOM 480 OD1 ASN A 33 1.762 -2.056 4.828 1.00 0.00 O ATOM 481 ND2 ASN A 33 3.631 -2.134 3.583 1.00 0.00 N ATOM 0 H ASN A 33 3.044 1.434 3.498 1.00 0.00 H new ATOM 0 HA ASN A 33 1.621 0.384 5.884 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.399 -0.118 4.803 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.744 -0.731 6.308 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.290 -2.924 3.036 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.551 -1.738 3.389 1.00 0.00 H new ATOM 488 N GLY A 34 2.509 2.234 7.224 1.00 0.00 N ATOM 489 CA GLY A 34 3.071 2.983 8.351 1.00 0.00 C ATOM 490 C GLY A 34 4.616 2.962 8.462 1.00 0.00 C ATOM 491 O GLY A 34 5.191 3.878 9.050 1.00 0.00 O ATOM 0 H GLY A 34 1.565 1.908 7.431 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.744 4.020 8.275 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.652 2.584 9.275 1.00 0.00 H new ATOM 495 N LYS A 35 5.278 1.928 7.910 1.00 0.00 N ATOM 496 CA LYS A 35 6.722 1.699 7.888 1.00 0.00 C ATOM 497 C LYS A 35 7.355 1.977 6.513 1.00 0.00 C ATOM 498 O LYS A 35 8.502 2.422 6.466 1.00 0.00 O ATOM 499 CB LYS A 35 7.012 0.246 8.307 1.00 0.00 C ATOM 500 CG LYS A 35 6.324 -0.183 9.614 1.00 0.00 C ATOM 501 CD LYS A 35 6.707 0.718 10.796 1.00 0.00 C ATOM 502 CE LYS A 35 6.017 0.292 12.101 1.00 0.00 C ATOM 503 NZ LYS A 35 6.417 -1.057 12.538 1.00 0.00 N ATOM 0 H LYS A 35 4.774 1.180 7.434 1.00 0.00 H new ATOM 0 HA LYS A 35 7.171 2.401 8.590 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.694 -0.422 7.506 1.00 0.00 H new ATOM 0 HB3 LYS A 35 8.089 0.120 8.418 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.243 -0.160 9.478 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.594 -1.214 9.843 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.788 0.693 10.934 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.439 1.749 10.566 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.256 1.010 12.885 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.936 0.320 11.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.018 -1.250 13.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 6.061 -1.761 11.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.454 -1.114 12.584 1.00 0.00 H new ATOM 517 N THR A 36 6.646 1.686 5.406 1.00 0.00 N ATOM 518 CA THR A 36 7.179 1.777 4.036 1.00 0.00 C ATOM 519 C THR A 36 6.135 2.177 2.980 1.00 0.00 C ATOM 520 O THR A 36 4.948 1.888 3.109 1.00 0.00 O ATOM 521 CB THR A 36 7.933 0.493 3.642 1.00 0.00 C ATOM 522 OG1 THR A 36 8.484 0.602 2.341 1.00 0.00 O ATOM 523 CG2 THR A 36 7.060 -0.767 3.712 1.00 0.00 C ATOM 0 H THR A 36 5.674 1.377 5.440 1.00 0.00 H new ATOM 0 HA THR A 36 7.893 2.600 4.052 1.00 0.00 H new ATOM 0 HB THR A 36 8.731 0.386 4.377 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.959 -0.225 2.116 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.651 -1.636 3.422 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.694 -0.900 4.730 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.214 -0.661 3.033 1.00 0.00 H new ATOM 531 N CYS A 37 6.623 2.827 1.909 1.00 0.00 N ATOM 532 CA CYS A 37 5.848 3.321 0.766 1.00 0.00 C ATOM 533 C CYS A 37 6.605 3.094 -0.547 1.00 0.00 C ATOM 534 O CYS A 37 6.778 4.020 -1.338 1.00 0.00 O ATOM 535 CB CYS A 37 5.501 4.805 0.957 1.00 0.00 C ATOM 536 SG CYS A 37 4.481 5.121 2.416 1.00 0.00 S ATOM 0 H CYS A 37 7.618 3.030 1.816 1.00 0.00 H new ATOM 0 HA CYS A 37 4.916 2.758 0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.424 5.379 1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.977 5.165 0.072 1.00 0.00 H new ATOM 541 N ASP A 38 7.016 1.843 -0.799 1.00 0.00 N ATOM 542 CA ASP A 38 7.541 1.400 -2.089 1.00 0.00 C ATOM 543 C ASP A 38 6.385 0.831 -2.938 1.00 0.00 C ATOM 544 O ASP A 38 6.534 -0.223 -3.554 1.00 0.00 O ATOM 545 CB ASP A 38 8.672 0.384 -1.820 1.00 0.00 C ATOM 546 CG ASP A 38 9.473 0.031 -3.077 1.00 0.00 C ATOM 547 OD1 ASP A 38 10.142 0.948 -3.602 1.00 0.00 O ATOM 548 OD2 ASP A 38 9.408 -1.147 -3.491 1.00 0.00 O ATOM 0 H ASP A 38 6.991 1.102 -0.098 1.00 0.00 H new ATOM 0 HA ASP A 38 7.968 2.222 -2.664 1.00 0.00 H new ATOM 0 HB2 ASP A 38 9.348 0.792 -1.068 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.243 -0.527 -1.402 1.00 0.00 H new ATOM 553 N CYS A 39 5.223 1.520 -2.937 1.00 0.00 N ATOM 554 CA CYS A 39 3.916 1.041 -3.402 1.00 0.00 C ATOM 555 C CYS A 39 3.747 -0.451 -3.050 1.00 0.00 C ATOM 556 O CYS A 39 3.739 -1.291 -3.949 1.00 0.00 O ATOM 557 CB CYS A 39 3.783 1.364 -4.902 1.00 0.00 C ATOM 558 SG CYS A 39 2.231 0.928 -5.745 1.00 0.00 S ATOM 0 H CYS A 39 5.176 2.478 -2.591 1.00 0.00 H new ATOM 0 HA CYS A 39 3.096 1.550 -2.896 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.939 2.436 -5.026 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.597 0.861 -5.424 1.00 0.00 H new ATOM 563 N PRO A 40 3.722 -0.795 -1.743 1.00 0.00 N ATOM 564 CA PRO A 40 4.126 -2.110 -1.249 1.00 0.00 C ATOM 565 C PRO A 40 3.328 -3.281 -1.831 1.00 0.00 C ATOM 566 O PRO A 40 2.106 -3.208 -1.954 1.00 0.00 O ATOM 567 CB PRO A 40 4.007 -2.055 0.277 1.00 0.00 C ATOM 568 CG PRO A 40 4.190 -0.569 0.585 1.00 0.00 C ATOM 569 CD PRO A 40 3.549 0.121 -0.620 1.00 0.00 C ATOM 0 HA PRO A 40 5.147 -2.310 -1.574 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.039 -2.422 0.619 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.769 -2.664 0.763 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.700 -0.288 1.517 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.243 -0.306 0.686 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.493 0.322 -0.439 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.026 1.080 -0.821 1.00 0.00 H new ATOM 577 N ARG A 41 4.040 -4.365 -2.170 1.00 0.00 N ATOM 578 CA ARG A 41 3.483 -5.595 -2.721 1.00 0.00 C ATOM 579 C ARG A 41 2.824 -6.420 -1.605 1.00 0.00 C ATOM 580 O ARG A 41 3.340 -6.497 -0.489 1.00 0.00 O ATOM 581 CB ARG A 41 4.588 -6.380 -3.454 1.00 0.00 C ATOM 582 CG ARG A 41 4.032 -7.598 -4.208 1.00 0.00 C ATOM 583 CD ARG A 41 5.136 -8.316 -4.995 1.00 0.00 C ATOM 584 NE ARG A 41 4.620 -9.523 -5.660 1.00 0.00 N ATOM 585 CZ ARG A 41 5.343 -10.374 -6.411 1.00 0.00 C ATOM 586 NH1 ARG A 41 6.649 -10.166 -6.639 1.00 0.00 N ATOM 587 NH2 ARG A 41 4.748 -11.451 -6.942 1.00 0.00 N ATOM 0 H ARG A 41 5.053 -4.404 -2.062 1.00 0.00 H new ATOM 0 HA ARG A 41 2.707 -5.360 -3.449 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.095 -5.720 -4.158 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.335 -6.711 -2.733 1.00 0.00 H new ATOM 0 HG2 ARG A 41 3.578 -8.291 -3.500 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.245 -7.278 -4.891 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.554 -7.639 -5.740 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.948 -8.589 -4.321 1.00 0.00 H new ATOM 0 HE ARG A 41 3.629 -9.733 -5.542 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.113 -9.350 -6.240 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.178 -10.824 -7.211 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.756 -11.620 -6.775 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.287 -12.102 -7.513 1.00 0.00 H new