USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 223 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 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 91:sc= 1.26 USER MOD Single : A 14 SER OG : rot -91:sc= 1.28 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 157:sc= 1.43 (180deg=0.945) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 19.248 31.712 15.183 1.00 0.00 N ATOM 34 CA CYS A 3 20.515 32.299 14.725 1.00 0.00 C ATOM 35 C CYS A 3 20.366 33.098 13.416 1.00 0.00 C ATOM 36 O CYS A 3 19.532 32.768 12.567 1.00 0.00 O ATOM 37 CB CYS A 3 21.559 31.185 14.584 1.00 0.00 C ATOM 38 SG CYS A 3 21.182 29.931 13.326 1.00 0.00 S ATOM 0 HA CYS A 3 20.845 33.020 15.473 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.521 31.638 14.346 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.670 30.688 15.548 1.00 0.00 H new ATOM 43 N ASN A 4 21.213 34.112 13.210 1.00 0.00 N ATOM 44 CA ASN A 4 21.312 34.889 11.967 1.00 0.00 C ATOM 45 C ASN A 4 22.766 34.907 11.472 1.00 0.00 C ATOM 46 O ASN A 4 23.666 35.292 12.216 1.00 0.00 O ATOM 47 CB ASN A 4 20.767 36.312 12.197 1.00 0.00 C ATOM 48 CG ASN A 4 19.283 36.334 12.502 1.00 0.00 C ATOM 49 OD1 ASN A 4 18.854 36.205 13.640 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.448 36.489 11.504 1.00 0.00 N ATOM 0 H ASN A 4 21.869 34.425 13.925 1.00 0.00 H new ATOM 0 HA ASN A 4 20.706 34.421 11.191 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.309 36.774 13.022 1.00 0.00 H new ATOM 0 HB3 ASN A 4 20.959 36.917 11.311 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.443 36.502 11.677 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.803 36.597 10.554 1.00 0.00 H new ATOM 57 N LEU A 5 23.019 34.515 10.221 1.00 0.00 N ATOM 58 CA LEU A 5 24.376 34.442 9.664 1.00 0.00 C ATOM 59 C LEU A 5 25.080 35.806 9.655 1.00 0.00 C ATOM 60 O LEU A 5 26.245 35.876 10.038 1.00 0.00 O ATOM 61 CB LEU A 5 24.312 33.816 8.263 1.00 0.00 C ATOM 62 CG LEU A 5 25.666 33.719 7.526 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.688 32.867 8.284 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.454 33.088 6.149 1.00 0.00 C ATOM 0 H LEU A 5 22.290 34.239 9.564 1.00 0.00 H new ATOM 0 HA LEU A 5 24.983 33.807 10.309 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.890 32.815 8.348 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.624 34.401 7.652 1.00 0.00 H new ATOM 0 HG LEU A 5 26.056 34.734 7.446 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.621 32.832 7.722 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.871 33.306 9.265 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.300 31.856 8.406 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.410 33.020 5.629 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.033 32.090 6.267 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.768 33.704 5.568 1.00 0.00 H new ATOM 76 N ARG A 6 24.378 36.896 9.314 1.00 0.00 N ATOM 77 CA ARG A 6 24.954 38.255 9.309 1.00 0.00 C ATOM 78 C ARG A 6 25.477 38.668 10.689 1.00 0.00 C ATOM 79 O ARG A 6 26.607 39.153 10.793 1.00 0.00 O ATOM 80 CB ARG A 6 23.910 39.263 8.803 1.00 0.00 C ATOM 81 CG ARG A 6 23.628 39.104 7.302 1.00 0.00 C ATOM 82 CD ARG A 6 22.456 40.001 6.901 1.00 0.00 C ATOM 83 NE ARG A 6 22.168 39.898 5.462 1.00 0.00 N ATOM 84 CZ ARG A 6 20.987 40.042 4.889 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.897 40.281 5.552 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 20.853 39.952 3.603 1.00 0.00 N ATOM 0 H ARG A 6 23.398 36.864 9.034 1.00 0.00 H new ATOM 0 HA ARG A 6 25.810 38.250 8.634 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.982 39.133 9.361 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.261 40.276 8.999 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.515 39.368 6.725 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.397 38.064 7.074 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.570 39.722 7.472 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.685 41.036 7.154 1.00 0.00 H new ATOM 0 HE ARG A 6 22.957 39.696 4.848 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.926 40.367 6.568 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.011 40.383 5.057 1.00 0.00 H new ATOM 0 HH21 ARG A 6 21.667 39.767 3.017 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.933 40.066 3.177 1.00 0.00 H new ATOM 100 N ARG A 7 24.688 38.388 11.736 1.00 0.00 N ATOM 101 CA ARG A 7 25.038 38.566 13.157 1.00 0.00 C ATOM 102 C ARG A 7 26.173 37.645 13.587 1.00 0.00 C ATOM 103 O ARG A 7 27.092 38.089 14.275 1.00 0.00 O ATOM 104 CB ARG A 7 23.788 38.289 14.013 1.00 0.00 C ATOM 105 CG ARG A 7 23.983 38.533 15.518 1.00 0.00 C ATOM 106 CD ARG A 7 22.754 38.033 16.286 1.00 0.00 C ATOM 107 NE ARG A 7 22.964 38.092 17.741 1.00 0.00 N ATOM 108 CZ ARG A 7 22.457 37.260 18.633 1.00 0.00 C ATOM 109 NH1 ARG A 7 21.606 36.322 18.339 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 22.793 37.341 19.881 1.00 0.00 N ATOM 0 H ARG A 7 23.747 38.015 11.613 1.00 0.00 H new ATOM 0 HA ARG A 7 25.382 39.590 13.299 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.972 38.919 13.658 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.481 37.254 13.862 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.877 38.016 15.867 1.00 0.00 H new ATOM 0 HG3 ARG A 7 24.135 39.596 15.707 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.887 38.636 16.018 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.532 37.007 15.991 1.00 0.00 H new ATOM 0 HE ARG A 7 23.555 38.845 18.093 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.295 36.199 17.375 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.249 35.709 19.072 1.00 0.00 H new ATOM 0 HH21 ARG A 7 23.456 38.053 20.185 1.00 0.00 H new ATOM 0 HH22 ARG A 7 22.394 36.692 20.560 1.00 0.00 H new ATOM 124 N CYS A 8 26.128 36.378 13.188 1.00 0.00 N ATOM 125 CA CYS A 8 27.154 35.403 13.541 1.00 0.00 C ATOM 126 C CYS A 8 28.519 35.777 12.938 1.00 0.00 C ATOM 127 O CYS A 8 29.543 35.744 13.618 1.00 0.00 O ATOM 128 CB CYS A 8 26.672 34.022 13.088 1.00 0.00 C ATOM 129 SG CYS A 8 27.835 32.683 13.428 1.00 0.00 S ATOM 0 H CYS A 8 25.378 35.998 12.610 1.00 0.00 H new ATOM 0 HA CYS A 8 27.306 35.392 14.620 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.726 33.800 13.581 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.474 34.052 12.017 1.00 0.00 H new ATOM 134 N GLU A 9 28.521 36.244 11.691 1.00 0.00 N ATOM 135 CA GLU A 9 29.702 36.766 11.006 1.00 0.00 C ATOM 136 C GLU A 9 30.276 37.989 11.722 1.00 0.00 C ATOM 137 O GLU A 9 31.451 37.983 12.076 1.00 0.00 O ATOM 138 CB GLU A 9 29.333 37.086 9.551 1.00 0.00 C ATOM 139 CG GLU A 9 29.314 35.812 8.694 1.00 0.00 C ATOM 140 CD GLU A 9 30.700 35.531 8.111 1.00 0.00 C ATOM 141 OE1 GLU A 9 31.710 35.708 8.819 1.00 0.00 O ATOM 142 OE2 GLU A 9 30.806 35.225 6.899 1.00 0.00 O1- ATOM 0 H GLU A 9 27.680 36.271 11.114 1.00 0.00 H new ATOM 0 HA GLU A 9 30.485 36.008 11.019 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.355 37.566 9.517 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.050 37.795 9.138 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.990 34.965 9.300 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.590 35.922 7.887 1.00 0.00 H new ATOM 149 N LEU A 10 29.447 38.991 12.040 1.00 0.00 N ATOM 150 CA LEU A 10 29.849 40.165 12.821 1.00 0.00 C ATOM 151 C LEU A 10 30.485 39.756 14.163 1.00 0.00 C ATOM 152 O LEU A 10 31.552 40.260 14.526 1.00 0.00 O ATOM 153 CB LEU A 10 28.587 41.036 13.008 1.00 0.00 C ATOM 154 CG LEU A 10 28.742 42.248 13.943 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.518 43.376 13.271 1.00 0.00 C ATOM 156 CD2 LEU A 10 27.371 42.787 14.355 1.00 0.00 C ATOM 0 H LEU A 10 28.467 39.008 11.758 1.00 0.00 H new ATOM 0 HA LEU A 10 30.618 40.735 12.300 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.268 41.395 12.029 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.786 40.404 13.393 1.00 0.00 H new ATOM 0 HG LEU A 10 29.292 41.906 14.820 1.00 0.00 H new ATOM 0 HD11 LEU A 10 29.609 44.216 13.960 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.512 43.022 12.998 1.00 0.00 H new ATOM 0 HD13 LEU A 10 28.989 43.698 12.374 1.00 0.00 H new ATOM 0 HD21 LEU A 10 27.501 43.644 15.016 1.00 0.00 H new ATOM 0 HD22 LEU A 10 26.819 43.094 13.467 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.815 42.007 14.876 1.00 0.00 H new ATOM 168 N SER A 11 29.863 38.790 14.847 1.00 0.00 N ATOM 169 CA SER A 11 30.291 38.268 16.150 1.00 0.00 C ATOM 170 C SER A 11 31.664 37.589 16.077 1.00 0.00 C ATOM 171 O SER A 11 32.499 37.791 16.960 1.00 0.00 O ATOM 172 CB SER A 11 29.258 37.269 16.698 1.00 0.00 C ATOM 173 OG SER A 11 27.954 37.827 16.768 1.00 0.00 O ATOM 0 H SER A 11 29.020 38.335 14.498 1.00 0.00 H new ATOM 0 HA SER A 11 30.370 39.123 16.822 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.239 36.384 16.062 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.564 36.941 17.691 1.00 0.00 H new ATOM 0 HG SER A 11 27.478 37.652 15.929 1.00 0.00 H new ATOM 179 N CYS A 12 31.944 36.819 15.019 1.00 0.00 N ATOM 180 CA CYS A 12 33.218 36.107 14.851 1.00 0.00 C ATOM 181 C CYS A 12 34.324 37.022 14.322 1.00 0.00 C ATOM 182 O CYS A 12 35.469 36.942 14.773 1.00 0.00 O ATOM 183 CB CYS A 12 33.012 34.916 13.915 1.00 0.00 C ATOM 184 SG CYS A 12 31.936 33.633 14.603 1.00 0.00 S ATOM 0 H CYS A 12 31.290 36.671 14.251 1.00 0.00 H new ATOM 0 HA CYS A 12 33.542 35.755 15.830 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.586 35.271 12.977 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.982 34.478 13.679 1.00 0.00 H new ATOM 189 N ARG A 13 33.986 37.955 13.423 1.00 0.00 N ATOM 190 CA ARG A 13 34.930 38.884 12.789 1.00 0.00 C ATOM 191 C ARG A 13 35.574 39.855 13.783 1.00 0.00 C ATOM 192 O ARG A 13 36.638 40.401 13.505 1.00 0.00 O ATOM 193 CB ARG A 13 34.181 39.569 11.640 1.00 0.00 C ATOM 194 CG ARG A 13 34.038 38.623 10.432 1.00 0.00 C ATOM 195 CD ARG A 13 33.151 39.224 9.335 1.00 0.00 C ATOM 196 NE ARG A 13 32.826 38.221 8.299 1.00 0.00 N ATOM 197 CZ ARG A 13 32.919 38.332 6.985 1.00 0.00 C ATOM 198 NH1 ARG A 13 33.342 39.405 6.381 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 32.581 37.352 6.208 1.00 0.00 N ATOM 0 H ARG A 13 33.025 38.088 13.109 1.00 0.00 H new ATOM 0 HA ARG A 13 35.788 38.343 12.389 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.194 39.882 11.980 1.00 0.00 H new ATOM 0 HB3 ARG A 13 34.715 40.470 11.339 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.025 38.406 10.022 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.614 37.675 10.762 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.230 39.605 9.777 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.660 40.072 8.877 1.00 0.00 H new ATOM 0 HE ARG A 13 32.485 37.324 8.644 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.624 40.220 6.926 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.392 39.431 5.363 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.237 36.479 6.608 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.659 37.453 5.196 1.00 0.00 H new ATOM 213 N SER A 14 35.003 39.994 14.982 1.00 0.00 N ATOM 214 CA SER A 14 35.625 40.682 16.128 1.00 0.00 C ATOM 215 C SER A 14 36.928 40.000 16.590 1.00 0.00 C ATOM 216 O SER A 14 37.852 40.666 17.054 1.00 0.00 O ATOM 217 CB SER A 14 34.630 40.731 17.293 1.00 0.00 C ATOM 218 OG SER A 14 34.427 39.444 17.856 1.00 0.00 O ATOM 0 H SER A 14 34.076 39.625 15.193 1.00 0.00 H new ATOM 0 HA SER A 14 35.884 41.690 15.804 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.999 41.411 18.060 1.00 0.00 H new ATOM 0 HB3 SER A 14 33.678 41.131 16.944 1.00 0.00 H new ATOM 0 HG SER A 14 33.673 39.006 17.408 1.00 0.00 H new ATOM 224 N LEU A 15 37.024 38.673 16.442 1.00 0.00 N ATOM 225 CA LEU A 15 38.210 37.871 16.770 1.00 0.00 C ATOM 226 C LEU A 15 39.231 37.885 15.626 1.00 0.00 C ATOM 227 O LEU A 15 40.437 37.874 15.879 1.00 0.00 O ATOM 228 CB LEU A 15 37.785 36.418 17.073 1.00 0.00 C ATOM 229 CG LEU A 15 36.631 36.232 18.075 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.367 34.739 18.271 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.947 36.856 19.434 1.00 0.00 C ATOM 0 H LEU A 15 36.255 38.110 16.079 1.00 0.00 H new ATOM 0 HA LEU A 15 38.684 38.310 17.648 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.501 35.943 16.134 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.655 35.881 17.451 1.00 0.00 H new ATOM 0 HG LEU A 15 35.754 36.733 17.665 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.550 34.604 18.980 1.00 0.00 H new ATOM 0 HD12 LEU A 15 36.096 34.289 17.316 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.266 34.258 18.657 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.106 36.701 20.110 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.838 36.388 19.851 1.00 0.00 H new ATOM 0 HD23 LEU A 15 37.122 37.925 19.312 1.00 0.00 H new ATOM 243 N GLY A 16 38.749 37.925 14.378 1.00 0.00 N ATOM 244 CA GLY A 16 39.543 37.854 13.140 1.00 0.00 C ATOM 245 C GLY A 16 39.183 36.684 12.206 1.00 0.00 C ATOM 246 O GLY A 16 39.708 36.613 11.094 1.00 0.00 O ATOM 0 H GLY A 16 37.750 38.012 14.192 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.420 38.788 12.592 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.597 37.777 13.406 1.00 0.00 H new ATOM 250 N LEU A 17 38.271 35.806 12.634 1.00 0.00 N ATOM 251 CA LEU A 17 37.763 34.632 11.905 1.00 0.00 C ATOM 252 C LEU A 17 36.294 34.832 11.490 1.00 0.00 C ATOM 253 O LEU A 17 35.599 35.679 12.043 1.00 0.00 O ATOM 254 CB LEU A 17 37.991 33.317 12.692 1.00 0.00 C ATOM 255 CG LEU A 17 37.876 33.297 14.230 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.680 31.854 14.705 1.00 0.00 C ATOM 257 CD2 LEU A 17 39.128 33.805 14.960 1.00 0.00 C ATOM 0 H LEU A 17 37.839 35.898 13.554 1.00 0.00 H new ATOM 0 HA LEU A 17 38.342 34.534 10.986 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.282 32.584 12.307 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.989 32.959 12.439 1.00 0.00 H new ATOM 0 HG LEU A 17 37.039 33.955 14.463 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.598 31.837 15.792 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.769 31.447 14.266 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.533 31.250 14.396 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.965 33.758 16.037 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.982 33.182 14.695 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.327 34.836 14.667 1.00 0.00 H new ATOM 269 N LEU A 18 35.829 34.076 10.496 1.00 0.00 N ATOM 270 CA LEU A 18 34.459 34.181 9.977 1.00 0.00 C ATOM 271 C LEU A 18 33.475 33.356 10.828 1.00 0.00 C ATOM 272 O LEU A 18 33.895 32.532 11.645 1.00 0.00 O ATOM 273 CB LEU A 18 34.433 33.783 8.488 1.00 0.00 C ATOM 274 CG LEU A 18 34.794 34.933 7.531 1.00 0.00 C ATOM 275 CD1 LEU A 18 36.235 35.426 7.667 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.583 34.478 6.088 1.00 0.00 C ATOM 0 H LEU A 18 36.392 33.369 10.023 1.00 0.00 H new ATOM 0 HA LEU A 18 34.127 35.217 10.049 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.129 32.959 8.330 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.439 33.413 8.238 1.00 0.00 H new ATOM 0 HG LEU A 18 34.140 35.763 7.799 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.411 36.236 6.959 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.402 35.788 8.682 1.00 0.00 H new ATOM 0 HD13 LEU A 18 36.922 34.606 7.457 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.838 35.292 5.409 1.00 0.00 H new ATOM 0 HD22 LEU A 18 35.221 33.619 5.881 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.539 34.199 5.943 1.00 0.00 H new ATOM 288 N GLY A 19 32.173 33.583 10.638 1.00 0.00 N ATOM 289 CA GLY A 19 31.076 32.907 11.344 1.00 0.00 C ATOM 290 C GLY A 19 30.189 32.023 10.459 1.00 0.00 C ATOM 291 O GLY A 19 30.092 32.220 9.243 1.00 0.00 O ATOM 0 H GLY A 19 31.838 34.269 9.962 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.499 32.293 12.139 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.451 33.661 11.822 1.00 0.00 H new ATOM 295 N LYS A 20 29.520 31.050 11.095 1.00 0.00 N ATOM 296 CA LYS A 20 28.548 30.104 10.531 1.00 0.00 C ATOM 297 C LYS A 20 27.596 29.594 11.628 1.00 0.00 C ATOM 298 O LYS A 20 28.049 29.243 12.717 1.00 0.00 O ATOM 299 CB LYS A 20 29.354 28.941 9.921 1.00 0.00 C ATOM 300 CG LYS A 20 28.526 27.964 9.082 1.00 0.00 C ATOM 301 CD LYS A 20 27.936 28.647 7.846 1.00 0.00 C ATOM 302 CE LYS A 20 27.372 27.587 6.891 1.00 0.00 C ATOM 303 NZ LYS A 20 26.837 28.189 5.647 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.655 30.893 12.094 1.00 0.00 H new ATOM 0 HA LYS A 20 27.933 30.584 9.770 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.147 29.353 9.297 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.837 28.389 10.727 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.152 27.127 8.773 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.721 27.552 9.690 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.148 29.340 8.142 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.703 29.234 7.341 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.155 26.872 6.640 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.581 27.030 7.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.466 27.439 5.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.072 28.853 5.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.597 28.699 5.153 1.00 0.00 H new ATOM 317 N CYS A 21 26.285 29.508 11.379 1.00 0.00 N ATOM 318 CA CYS A 21 25.374 28.829 12.314 1.00 0.00 C ATOM 319 C CYS A 21 25.374 27.305 12.088 1.00 0.00 C ATOM 320 O CYS A 21 25.343 26.862 10.938 1.00 0.00 O ATOM 321 CB CYS A 21 23.963 29.423 12.222 1.00 0.00 C ATOM 322 SG CYS A 21 22.785 28.688 13.389 1.00 0.00 S ATOM 0 H CYS A 21 25.833 29.894 10.550 1.00 0.00 H new ATOM 0 HA CYS A 21 25.736 28.998 13.328 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.018 30.497 12.403 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.587 29.289 11.208 1.00 0.00 H new ATOM 327 N ILE A 22 25.396 26.502 13.161 1.00 0.00 N ATOM 328 CA ILE A 22 25.396 25.022 13.093 1.00 0.00 C ATOM 329 C ILE A 22 24.019 24.381 13.378 1.00 0.00 C ATOM 330 O ILE A 22 23.732 23.277 12.902 1.00 0.00 O ATOM 331 CB ILE A 22 26.529 24.462 13.987 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.769 22.962 13.706 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.259 24.703 15.481 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.088 22.431 14.280 1.00 0.00 C ATOM 0 H ILE A 22 25.415 26.860 14.116 1.00 0.00 H new ATOM 0 HA ILE A 22 25.599 24.738 12.061 1.00 0.00 H new ATOM 0 HB ILE A 22 27.437 25.008 13.731 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.943 22.386 14.124 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.759 22.797 12.629 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.080 24.294 16.070 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.177 25.774 15.668 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.328 24.213 15.766 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.187 21.372 14.043 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.922 22.980 13.843 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.093 22.563 15.362 1.00 0.00 H new ATOM 346 N GLY A 23 23.163 25.080 14.129 1.00 0.00 N ATOM 347 CA GLY A 23 21.820 24.642 14.524 1.00 0.00 C ATOM 348 C GLY A 23 21.282 25.489 15.682 1.00 0.00 C ATOM 349 O GLY A 23 21.487 25.134 16.846 1.00 0.00 O ATOM 0 H GLY A 23 23.396 26.004 14.493 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.145 24.715 13.671 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.848 23.593 14.819 1.00 0.00 H new ATOM 353 N GLU A 24 20.672 26.638 15.364 1.00 0.00 N ATOM 354 CA GLU A 24 20.271 27.705 16.311 1.00 0.00 C ATOM 355 C GLU A 24 21.390 28.122 17.287 1.00 0.00 C ATOM 356 O GLU A 24 21.156 28.383 18.471 1.00 0.00 O ATOM 357 CB GLU A 24 18.949 27.394 17.035 1.00 0.00 C ATOM 358 CG GLU A 24 17.777 26.925 16.160 1.00 0.00 C ATOM 359 CD GLU A 24 17.599 27.649 14.821 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.064 27.006 13.885 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.993 28.825 14.654 1.00 0.00 O1- ATOM 0 H GLU A 24 20.431 26.866 14.400 1.00 0.00 H new ATOM 0 HA GLU A 24 20.087 28.580 15.688 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.144 26.626 17.783 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.636 28.290 17.571 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.903 25.861 15.960 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.856 27.034 16.733 1.00 0.00 H new ATOM 368 N LYS A 25 22.635 28.140 16.791 1.00 0.00 N ATOM 369 CA LYS A 25 23.865 28.441 17.541 1.00 0.00 C ATOM 370 C LYS A 25 24.960 28.852 16.559 1.00 0.00 C ATOM 371 O LYS A 25 25.226 28.134 15.595 1.00 0.00 O ATOM 372 CB LYS A 25 24.254 27.190 18.358 1.00 0.00 C ATOM 373 CG LYS A 25 25.108 27.436 19.610 1.00 0.00 C ATOM 374 CD LYS A 25 26.530 27.930 19.339 1.00 0.00 C ATOM 375 CE LYS A 25 27.327 28.006 20.641 1.00 0.00 C ATOM 376 NZ LYS A 25 28.700 28.499 20.396 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.822 27.936 15.809 1.00 0.00 H new ATOM 0 HA LYS A 25 23.717 29.269 18.234 1.00 0.00 H new ATOM 0 HB2 LYS A 25 23.339 26.681 18.662 1.00 0.00 H new ATOM 0 HB3 LYS A 25 24.795 26.508 17.703 1.00 0.00 H new ATOM 0 HG2 LYS A 25 24.600 28.167 20.239 1.00 0.00 H new ATOM 0 HG3 LYS A 25 25.165 26.509 20.180 1.00 0.00 H new ATOM 0 HD2 LYS A 25 27.028 27.258 18.640 1.00 0.00 H new ATOM 0 HD3 LYS A 25 26.497 28.913 18.868 1.00 0.00 H new ATOM 0 HE2 LYS A 25 26.820 28.667 21.344 1.00 0.00 H new ATOM 0 HE3 LYS A 25 27.368 27.020 21.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 29.084 28.907 21.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 29.303 27.709 20.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 28.680 29.228 19.655 1.00 0.00 H new ATOM 390 N CYS A 26 25.589 29.998 16.790 1.00 0.00 N ATOM 391 CA CYS A 26 26.724 30.521 16.022 1.00 0.00 C ATOM 392 C CYS A 26 28.078 29.945 16.465 1.00 0.00 C ATOM 393 O CYS A 26 28.416 29.955 17.652 1.00 0.00 O ATOM 394 CB CYS A 26 26.727 32.051 16.156 1.00 0.00 C ATOM 395 SG CYS A 26 28.158 32.860 15.425 1.00 0.00 S ATOM 0 H CYS A 26 25.313 30.619 17.550 1.00 0.00 H new ATOM 0 HA CYS A 26 26.598 30.215 14.983 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.824 32.446 15.690 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.679 32.311 17.214 1.00 0.00 H new ATOM 400 N GLU A 27 28.880 29.488 15.508 1.00 0.00 N ATOM 401 CA GLU A 27 30.288 29.119 15.668 1.00 0.00 C ATOM 402 C GLU A 27 31.184 29.883 14.683 1.00 0.00 C ATOM 403 O GLU A 27 30.717 30.439 13.688 1.00 0.00 O ATOM 404 CB GLU A 27 30.462 27.605 15.464 1.00 0.00 C ATOM 405 CG GLU A 27 29.783 26.785 16.562 1.00 0.00 C ATOM 406 CD GLU A 27 30.481 26.853 17.935 1.00 0.00 C ATOM 407 OE1 GLU A 27 31.653 27.305 18.037 1.00 0.00 O ATOM 408 OE2 GLU A 27 29.861 26.450 18.951 1.00 0.00 O1- ATOM 0 H GLU A 27 28.552 29.357 14.551 1.00 0.00 H new ATOM 0 HA GLU A 27 30.591 29.388 16.680 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.049 27.322 14.496 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.525 27.365 15.440 1.00 0.00 H new ATOM 0 HG2 GLU A 27 28.755 27.131 16.673 1.00 0.00 H new ATOM 0 HG3 GLU A 27 29.736 25.744 16.244 1.00 0.00 H new ATOM 415 N CYS A 28 32.481 29.881 14.972 1.00 0.00 N ATOM 416 CA CYS A 28 33.492 30.605 14.206 1.00 0.00 C ATOM 417 C CYS A 28 34.517 29.642 13.566 1.00 0.00 C ATOM 418 O CYS A 28 34.793 28.567 14.117 1.00 0.00 O ATOM 419 CB CYS A 28 34.170 31.653 15.096 1.00 0.00 C ATOM 420 SG CYS A 28 33.076 32.736 16.028 1.00 0.00 S ATOM 0 H CYS A 28 32.868 29.365 15.762 1.00 0.00 H new ATOM 0 HA CYS A 28 33.000 31.123 13.383 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.820 31.134 15.801 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.811 32.272 14.468 1.00 0.00 H new ATOM 425 N VAL A 29 35.050 29.997 12.389 1.00 0.00 N ATOM 426 CA VAL A 29 35.927 29.128 11.585 1.00 0.00 C ATOM 427 C VAL A 29 37.423 29.475 11.714 1.00 0.00 C ATOM 428 O VAL A 29 37.855 30.483 11.146 1.00 0.00 O ATOM 429 CB VAL A 29 35.477 29.083 10.112 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.159 28.294 10.002 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.258 30.449 9.435 1.00 0.00 C ATOM 0 H VAL A 29 34.883 30.908 11.961 1.00 0.00 H new ATOM 0 HA VAL A 29 35.821 28.126 12.001 1.00 0.00 H new ATOM 0 HB VAL A 29 36.307 28.608 9.589 1.00 0.00 H new ATOM 0 HG11 VAL A 29 33.840 28.262 8.960 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.312 27.278 10.366 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.391 28.783 10.602 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.944 30.297 8.402 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.487 31.002 9.972 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.189 31.016 9.451 1.00 0.00 H new ATOM 441 N PRO A 30 38.256 28.676 12.410 1.00 0.00 N ATOM 442 CA PRO A 30 39.691 28.934 12.603 1.00 0.00 C ATOM 443 C PRO A 30 40.544 28.588 11.372 1.00 0.00 C ATOM 444 O PRO A 30 41.584 27.939 11.468 1.00 0.00 O ATOM 445 CB PRO A 30 40.048 28.146 13.857 1.00 0.00 C ATOM 446 CG PRO A 30 39.172 26.915 13.718 1.00 0.00 C ATOM 447 CD PRO A 30 37.875 27.497 13.180 1.00 0.00 C ATOM 0 HA PRO A 30 39.907 29.995 12.729 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.107 27.891 13.891 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.826 28.704 14.766 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.604 26.184 13.034 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.026 26.410 14.673 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.352 26.774 12.554 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.199 27.763 13.993 1.00 0.00 H new ATOM 455 N TYR A 31 40.089 28.926 10.165 1.00 0.00 N ATOM 456 CA TYR A 31 40.748 28.631 8.883 1.00 0.00 C ATOM 457 C TYR A 31 42.113 29.300 8.719 1.00 0.00 C ATOM 458 O TYR A 31 43.023 28.637 8.196 1.00 0.00 O ATOM 459 CB TYR A 31 39.799 28.978 7.717 1.00 0.00 C ATOM 460 CG TYR A 31 38.484 28.203 7.626 1.00 0.00 C ATOM 461 CD1 TYR A 31 37.427 28.748 6.865 1.00 0.00 C ATOM 462 CD2 TYR A 31 38.322 26.924 8.212 1.00 0.00 C ATOM 463 CE1 TYR A 31 36.233 28.020 6.663 1.00 0.00 C ATOM 464 CE2 TYR A 31 37.122 26.201 8.033 1.00 0.00 C ATOM 465 CZ TYR A 31 36.081 26.741 7.244 1.00 0.00 C ATOM 466 OH TYR A 31 34.939 26.028 7.048 1.00 0.00 O ATOM 467 OXT TYR A 31 42.308 30.461 9.162 1.00 0.00 O1- ATOM 0 H TYR A 31 39.213 29.435 10.044 1.00 0.00 H new ATOM 0 HA TYR A 31 40.959 27.562 8.873 1.00 0.00 H new ATOM 0 HB2 TYR A 31 39.561 30.040 7.781 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.343 28.829 6.784 1.00 0.00 H new ATOM 0 HD1 TYR A 31 37.532 29.732 6.433 1.00 0.00 H new ATOM 0 HD2 TYR A 31 39.122 26.498 8.800 1.00 0.00 H new ATOM 0 HE1 TYR A 31 35.438 28.441 6.065 1.00 0.00 H new ATOM 0 HE2 TYR A 31 37.000 25.235 8.499 1.00 0.00 H new ATOM 0 HH TYR A 31 35.004 25.171 7.518 1.00 0.00 H new