USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 222 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 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= 1.78 (180deg=1.68) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot -152:sc= 1.26 USER MOD Single : A 31 ASN : amide:sc= -0.249 X(o=-0.25,f=0) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 15.915 25.591 18.963 1.00 0.00 N ATOM 34 CA CYS A 3 17.034 26.248 19.646 1.00 0.00 C ATOM 35 C CYS A 3 17.495 27.532 18.928 1.00 0.00 C ATOM 36 O CYS A 3 17.279 27.696 17.726 1.00 0.00 O ATOM 37 CB CYS A 3 18.151 25.207 19.796 1.00 0.00 C ATOM 38 SG CYS A 3 19.714 25.735 20.551 1.00 0.00 S ATOM 0 HA CYS A 3 16.722 26.595 20.631 1.00 0.00 H new ATOM 0 HB2 CYS A 3 17.758 24.379 20.386 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.376 24.813 18.805 1.00 0.00 H new ATOM 43 N ASN A 4 18.162 28.441 19.650 1.00 0.00 N ATOM 44 CA ASN A 4 18.705 29.701 19.131 1.00 0.00 C ATOM 45 C ASN A 4 20.169 29.816 19.574 1.00 0.00 C ATOM 46 O ASN A 4 20.464 30.017 20.756 1.00 0.00 O ATOM 47 CB ASN A 4 17.861 30.898 19.607 1.00 0.00 C ATOM 48 CG ASN A 4 16.370 30.633 19.638 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.760 30.627 20.700 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.744 30.395 18.515 1.00 0.00 N ATOM 0 H ASN A 4 18.344 28.314 20.646 1.00 0.00 H new ATOM 0 HA ASN A 4 18.664 29.709 18.042 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.189 31.185 20.606 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.054 31.748 18.952 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.742 30.203 18.520 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.257 30.401 17.634 1.00 0.00 H new ATOM 57 N LEU A 5 21.088 29.631 18.631 1.00 0.00 N ATOM 58 CA LEU A 5 22.527 29.467 18.874 1.00 0.00 C ATOM 59 C LEU A 5 23.149 30.652 19.631 1.00 0.00 C ATOM 60 O LEU A 5 23.873 30.444 20.605 1.00 0.00 O ATOM 61 CB LEU A 5 23.209 29.229 17.516 1.00 0.00 C ATOM 62 CG LEU A 5 24.366 28.219 17.537 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.837 28.027 16.100 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.562 28.662 18.379 1.00 0.00 C ATOM 0 H LEU A 5 20.848 29.589 17.640 1.00 0.00 H new ATOM 0 HA LEU A 5 22.682 28.610 19.529 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.458 28.883 16.805 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.585 30.182 17.144 1.00 0.00 H new ATOM 0 HG LEU A 5 23.988 27.302 17.990 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.661 27.313 16.079 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.013 27.648 15.495 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.174 28.982 15.697 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.336 27.896 18.343 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.959 29.597 17.984 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.245 28.810 19.411 1.00 0.00 H new ATOM 76 N ARG A 6 22.798 31.891 19.263 1.00 0.00 N ATOM 77 CA ARG A 6 23.321 33.114 19.900 1.00 0.00 C ATOM 78 C ARG A 6 22.940 33.200 21.376 1.00 0.00 C ATOM 79 O ARG A 6 23.779 33.538 22.211 1.00 0.00 O ATOM 80 CB ARG A 6 22.825 34.343 19.118 1.00 0.00 C ATOM 81 CG ARG A 6 23.419 35.649 19.664 1.00 0.00 C ATOM 82 CD ARG A 6 23.099 36.858 18.781 1.00 0.00 C ATOM 83 NE ARG A 6 21.651 37.130 18.665 1.00 0.00 N ATOM 84 CZ ARG A 6 21.112 38.198 18.108 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.800 39.222 17.698 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.828 38.267 17.945 1.00 0.00 N ATOM 0 H ARG A 6 22.137 32.078 18.509 1.00 0.00 H new ATOM 0 HA ARG A 6 24.410 33.084 19.869 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.091 34.235 18.066 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.737 34.390 19.168 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.035 35.826 20.669 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.500 35.543 19.750 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.596 37.739 19.189 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.511 36.692 17.786 1.00 0.00 H new ATOM 0 HE ARG A 6 21.013 36.432 19.048 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.815 39.228 17.800 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.325 40.019 17.275 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.233 37.495 18.247 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.412 39.093 17.514 1.00 0.00 H new ATOM 100 N ARG A 7 21.686 32.864 21.707 1.00 0.00 N ATOM 101 CA ARG A 7 21.188 32.826 23.093 1.00 0.00 C ATOM 102 C ARG A 7 21.763 31.637 23.865 1.00 0.00 C ATOM 103 O ARG A 7 22.156 31.806 25.013 1.00 0.00 O ATOM 104 CB ARG A 7 19.648 32.839 23.090 1.00 0.00 C ATOM 105 CG ARG A 7 19.010 32.894 24.493 1.00 0.00 C ATOM 106 CD ARG A 7 19.484 34.063 25.371 1.00 0.00 C ATOM 107 NE ARG A 7 19.091 35.384 24.837 1.00 0.00 N ATOM 108 CZ ARG A 7 19.404 36.550 25.372 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.148 36.676 26.428 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 18.978 37.654 24.849 1.00 0.00 N ATOM 0 H ARG A 7 20.981 32.608 21.016 1.00 0.00 H new ATOM 0 HA ARG A 7 21.531 33.717 23.618 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.305 33.698 22.514 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.290 31.947 22.576 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.927 32.957 24.382 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.224 31.959 25.011 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.074 33.946 26.374 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.569 34.023 25.464 1.00 0.00 H new ATOM 0 HE ARG A 7 18.531 35.396 23.984 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.524 35.847 26.889 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.357 37.604 26.797 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.393 37.630 24.014 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.227 38.548 25.272 1.00 0.00 H new ATOM 124 N CYS A 8 21.888 30.474 23.225 1.00 0.00 N ATOM 125 CA CYS A 8 22.560 29.300 23.788 1.00 0.00 C ATOM 126 C CYS A 8 24.009 29.616 24.198 1.00 0.00 C ATOM 127 O CYS A 8 24.410 29.327 25.322 1.00 0.00 O ATOM 128 CB CYS A 8 22.486 28.167 22.756 1.00 0.00 C ATOM 129 SG CYS A 8 23.368 26.645 23.182 1.00 0.00 S ATOM 0 H CYS A 8 21.520 30.318 22.287 1.00 0.00 H new ATOM 0 HA CYS A 8 22.056 28.989 24.703 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.437 27.921 22.591 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.879 28.538 21.810 1.00 0.00 H new ATOM 134 N GLU A 9 24.772 30.295 23.336 1.00 0.00 N ATOM 135 CA GLU A 9 26.112 30.806 23.660 1.00 0.00 C ATOM 136 C GLU A 9 26.115 31.730 24.885 1.00 0.00 C ATOM 137 O GLU A 9 26.930 31.516 25.778 1.00 0.00 O ATOM 138 CB GLU A 9 26.712 31.516 22.436 1.00 0.00 C ATOM 139 CG GLU A 9 27.399 30.542 21.469 1.00 0.00 C ATOM 140 CD GLU A 9 28.903 30.447 21.735 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.711 30.621 20.785 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.292 30.212 22.902 1.00 0.00 O1- ATOM 0 H GLU A 9 24.476 30.509 22.384 1.00 0.00 H new ATOM 0 HA GLU A 9 26.733 29.949 23.921 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.923 32.051 21.908 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.434 32.261 22.770 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.949 29.554 21.567 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.231 30.869 20.443 1.00 0.00 H new ATOM 149 N LEU A 10 25.189 32.694 24.992 1.00 0.00 N ATOM 150 CA LEU A 10 25.100 33.600 26.150 1.00 0.00 C ATOM 151 C LEU A 10 24.759 32.850 27.445 1.00 0.00 C ATOM 152 O LEU A 10 25.350 33.137 28.493 1.00 0.00 O ATOM 153 CB LEU A 10 24.071 34.715 25.880 1.00 0.00 C ATOM 154 CG LEU A 10 24.459 35.713 24.775 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.270 36.615 24.443 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.639 36.599 25.177 1.00 0.00 C ATOM 0 H LEU A 10 24.480 32.869 24.279 1.00 0.00 H new ATOM 0 HA LEU A 10 26.083 34.050 26.289 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.121 34.253 25.612 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.907 35.268 26.805 1.00 0.00 H new ATOM 0 HG LEU A 10 24.752 35.122 23.908 1.00 0.00 H new ATOM 0 HD11 LEU A 10 23.554 37.318 23.660 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.436 36.005 24.097 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.971 37.166 25.335 1.00 0.00 H new ATOM 0 HD21 LEU A 10 25.873 37.285 24.363 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.379 37.169 26.069 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.508 35.975 25.386 1.00 0.00 H new ATOM 168 N SER A 11 23.857 31.868 27.383 1.00 0.00 N ATOM 169 CA SER A 11 23.514 31.024 28.531 1.00 0.00 C ATOM 170 C SER A 11 24.666 30.116 28.964 1.00 0.00 C ATOM 171 O SER A 11 24.919 29.992 30.165 1.00 0.00 O ATOM 172 CB SER A 11 22.266 30.179 28.258 1.00 0.00 C ATOM 173 OG SER A 11 21.119 30.996 28.119 1.00 0.00 O ATOM 0 H SER A 11 23.342 31.635 26.534 1.00 0.00 H new ATOM 0 HA SER A 11 23.306 31.712 29.350 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.411 29.593 27.351 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.116 29.472 29.074 1.00 0.00 H new ATOM 0 HG SER A 11 20.336 30.433 27.944 1.00 0.00 H new ATOM 179 N CYS A 12 25.406 29.520 28.024 1.00 0.00 N ATOM 180 CA CYS A 12 26.599 28.732 28.340 1.00 0.00 C ATOM 181 C CYS A 12 27.753 29.610 28.852 1.00 0.00 C ATOM 182 O CYS A 12 28.464 29.192 29.766 1.00 0.00 O ATOM 183 CB CYS A 12 27.042 27.925 27.119 1.00 0.00 C ATOM 184 SG CYS A 12 25.837 26.719 26.500 1.00 0.00 S ATOM 0 H CYS A 12 25.195 29.570 27.027 1.00 0.00 H new ATOM 0 HA CYS A 12 26.333 28.046 29.144 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.281 28.620 26.314 1.00 0.00 H new ATOM 0 HB3 CYS A 12 27.962 27.397 27.369 1.00 0.00 H new ATOM 189 N ARG A 13 27.913 30.844 28.346 1.00 0.00 N ATOM 190 CA ARG A 13 28.957 31.786 28.788 1.00 0.00 C ATOM 191 C ARG A 13 28.896 32.062 30.289 1.00 0.00 C ATOM 192 O ARG A 13 29.945 32.113 30.934 1.00 0.00 O ATOM 193 CB ARG A 13 28.834 33.097 27.985 1.00 0.00 C ATOM 194 CG ARG A 13 30.114 33.941 27.995 1.00 0.00 C ATOM 195 CD ARG A 13 31.268 33.322 27.190 1.00 0.00 C ATOM 196 NE ARG A 13 31.023 33.396 25.738 1.00 0.00 N ATOM 197 CZ ARG A 13 30.571 32.457 24.929 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.238 31.257 25.293 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.416 32.679 23.665 1.00 0.00 N ATOM 0 H ARG A 13 27.315 31.221 27.610 1.00 0.00 H new ATOM 0 HA ARG A 13 29.927 31.327 28.598 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.573 32.859 26.954 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.015 33.689 28.393 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.891 34.929 27.592 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.437 34.083 29.026 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.197 33.840 27.429 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.399 32.281 27.484 1.00 0.00 H new ATOM 0 HE ARG A 13 31.231 34.294 25.300 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.318 30.980 26.272 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.896 30.590 24.601 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.645 33.594 23.276 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.065 31.939 23.057 1.00 0.00 H new ATOM 213 N SER A 14 27.686 32.134 30.854 1.00 0.00 N ATOM 214 CA SER A 14 27.462 32.276 32.297 1.00 0.00 C ATOM 215 C SER A 14 27.906 31.044 33.098 1.00 0.00 C ATOM 216 O SER A 14 28.373 31.195 34.223 1.00 0.00 O ATOM 217 CB SER A 14 25.984 32.576 32.563 1.00 0.00 C ATOM 218 OG SER A 14 25.765 32.801 33.943 1.00 0.00 O ATOM 0 H SER A 14 26.822 32.095 30.314 1.00 0.00 H new ATOM 0 HA SER A 14 28.080 33.107 32.637 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.676 33.452 31.992 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.370 31.742 32.223 1.00 0.00 H new ATOM 0 HG SER A 14 24.816 32.993 34.097 1.00 0.00 H new ATOM 224 N LEU A 15 27.841 29.840 32.516 1.00 0.00 N ATOM 225 CA LEU A 15 28.380 28.600 33.098 1.00 0.00 C ATOM 226 C LEU A 15 29.912 28.461 32.934 1.00 0.00 C ATOM 227 O LEU A 15 30.511 27.554 33.519 1.00 0.00 O ATOM 228 CB LEU A 15 27.660 27.379 32.482 1.00 0.00 C ATOM 229 CG LEU A 15 26.121 27.399 32.514 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.575 26.112 31.893 1.00 0.00 C ATOM 231 CD2 LEU A 15 25.568 27.523 33.931 1.00 0.00 C ATOM 0 H LEU A 15 27.403 29.695 31.606 1.00 0.00 H new ATOM 0 HA LEU A 15 28.191 28.645 34.171 1.00 0.00 H new ATOM 0 HB2 LEU A 15 27.978 27.284 31.444 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.000 26.484 33.003 1.00 0.00 H new ATOM 0 HG LEU A 15 25.804 28.274 31.946 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.485 26.130 31.918 1.00 0.00 H new ATOM 0 HD12 LEU A 15 25.913 26.034 30.860 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.937 25.253 32.459 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.479 27.532 33.897 1.00 0.00 H new ATOM 0 HD22 LEU A 15 25.905 26.676 34.529 1.00 0.00 H new ATOM 0 HD23 LEU A 15 25.925 28.449 34.381 1.00 0.00 H new ATOM 243 N GLY A 16 30.544 29.328 32.131 1.00 0.00 N ATOM 244 CA GLY A 16 31.965 29.280 31.758 1.00 0.00 C ATOM 245 C GLY A 16 32.228 28.488 30.471 1.00 0.00 C ATOM 246 O GLY A 16 33.367 28.109 30.195 1.00 0.00 O ATOM 0 H GLY A 16 30.058 30.117 31.705 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.335 30.298 31.632 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.533 28.833 32.574 1.00 0.00 H new ATOM 250 N LEU A 17 31.170 28.205 29.707 1.00 0.00 N ATOM 251 CA LEU A 17 31.153 27.278 28.578 1.00 0.00 C ATOM 252 C LEU A 17 30.834 27.975 27.238 1.00 0.00 C ATOM 253 O LEU A 17 30.421 29.138 27.215 1.00 0.00 O ATOM 254 CB LEU A 17 30.130 26.157 28.878 1.00 0.00 C ATOM 255 CG LEU A 17 30.212 25.479 30.253 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.192 24.347 30.368 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.593 24.914 30.592 1.00 0.00 C ATOM 0 H LEU A 17 30.260 28.637 29.868 1.00 0.00 H new ATOM 0 HA LEU A 17 32.152 26.857 28.463 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.129 26.575 28.767 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.240 25.387 28.115 1.00 0.00 H new ATOM 0 HG LEU A 17 29.996 26.275 30.966 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.272 23.884 31.352 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.187 24.748 30.236 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.389 23.600 29.599 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.565 24.453 31.579 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.872 24.166 29.850 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.327 25.720 30.589 1.00 0.00 H new ATOM 269 N LEU A 18 30.986 27.254 26.123 1.00 0.00 N ATOM 270 CA LEU A 18 30.511 27.673 24.793 1.00 0.00 C ATOM 271 C LEU A 18 29.227 26.933 24.425 1.00 0.00 C ATOM 272 O LEU A 18 29.087 25.759 24.755 1.00 0.00 O ATOM 273 CB LEU A 18 31.544 27.416 23.689 1.00 0.00 C ATOM 274 CG LEU A 18 32.963 27.945 23.956 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.842 27.668 22.736 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.991 29.445 24.249 1.00 0.00 C ATOM 0 H LEU A 18 31.450 26.346 26.115 1.00 0.00 H new ATOM 0 HA LEU A 18 30.333 28.746 24.859 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.605 26.341 23.519 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.178 27.865 22.765 1.00 0.00 H new ATOM 0 HG LEU A 18 33.337 27.428 24.840 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.849 28.041 22.921 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.881 26.594 22.552 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.423 28.170 21.864 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.018 29.761 24.429 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.588 29.990 23.395 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.387 29.655 25.131 1.00 0.00 H new ATOM 288 N GLY A 19 28.313 27.591 23.715 1.00 0.00 N ATOM 289 CA GLY A 19 27.040 26.998 23.293 1.00 0.00 C ATOM 290 C GLY A 19 27.010 26.540 21.835 1.00 0.00 C ATOM 291 O GLY A 19 27.628 27.161 20.966 1.00 0.00 O ATOM 0 H GLY A 19 28.433 28.558 23.413 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.821 26.144 23.934 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.244 27.726 23.449 1.00 0.00 H new ATOM 295 N LYS A 20 26.261 25.464 21.573 1.00 0.00 N ATOM 296 CA LYS A 20 25.862 24.972 20.244 1.00 0.00 C ATOM 297 C LYS A 20 24.439 24.404 20.325 1.00 0.00 C ATOM 298 O LYS A 20 24.061 23.807 21.332 1.00 0.00 O ATOM 299 CB LYS A 20 26.838 23.903 19.706 1.00 0.00 C ATOM 300 CG LYS A 20 28.197 24.449 19.225 1.00 0.00 C ATOM 301 CD LYS A 20 29.345 24.227 20.218 1.00 0.00 C ATOM 302 CE LYS A 20 30.630 24.873 19.684 1.00 0.00 C ATOM 303 NZ LYS A 20 31.817 24.435 20.450 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.895 24.878 22.323 1.00 0.00 H new ATOM 0 HA LYS A 20 25.890 25.809 19.546 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.015 23.167 20.490 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.360 23.379 18.878 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.453 23.975 18.278 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.100 25.517 19.031 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.088 24.656 21.187 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.502 23.160 20.373 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.759 24.615 18.633 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.542 25.958 19.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.602 25.096 20.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.589 24.420 21.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.095 23.481 20.144 1.00 0.00 H new ATOM 317 N CYS A 21 23.644 24.568 19.270 1.00 0.00 N ATOM 318 CA CYS A 21 22.357 23.879 19.141 1.00 0.00 C ATOM 319 C CYS A 21 22.578 22.476 18.561 1.00 0.00 C ATOM 320 O CYS A 21 23.197 22.349 17.500 1.00 0.00 O ATOM 321 CB CYS A 21 21.405 24.695 18.258 1.00 0.00 C ATOM 322 SG CYS A 21 20.870 26.273 18.964 1.00 0.00 S ATOM 0 H CYS A 21 23.869 25.178 18.484 1.00 0.00 H new ATOM 0 HA CYS A 21 21.900 23.779 20.126 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.895 24.889 17.304 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.523 24.091 18.046 1.00 0.00 H new ATOM 327 N ILE A 22 22.073 21.440 19.234 1.00 0.00 N ATOM 328 CA ILE A 22 22.242 20.018 18.901 1.00 0.00 C ATOM 329 C ILE A 22 20.887 19.315 19.063 1.00 0.00 C ATOM 330 O ILE A 22 20.277 19.409 20.129 1.00 0.00 O ATOM 331 CB ILE A 22 23.313 19.390 19.831 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.699 20.068 19.736 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.441 17.873 19.606 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.430 19.909 18.396 1.00 0.00 C ATOM 0 H ILE A 22 21.505 21.574 20.070 1.00 0.00 H new ATOM 0 HA ILE A 22 22.581 19.903 17.872 1.00 0.00 H new ATOM 0 HB ILE A 22 22.950 19.568 20.843 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.576 21.132 19.937 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.334 19.665 20.525 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.201 17.469 20.275 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.484 17.393 19.811 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.729 17.682 18.572 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.390 20.423 18.442 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.595 18.850 18.195 1.00 0.00 H new ATOM 0 HD13 ILE A 22 24.825 20.340 17.598 1.00 0.00 H new ATOM 346 N GLY A 23 20.382 18.625 18.035 1.00 0.00 N ATOM 347 CA GLY A 23 19.054 17.986 18.088 1.00 0.00 C ATOM 348 C GLY A 23 17.927 18.947 18.516 1.00 0.00 C ATOM 349 O GLY A 23 17.134 18.630 19.409 1.00 0.00 O ATOM 0 H GLY A 23 20.872 18.492 17.150 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.818 17.575 17.106 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.090 17.148 18.784 1.00 0.00 H new ATOM 353 N GLU A 24 17.919 20.158 17.949 1.00 0.00 N ATOM 354 CA GLU A 24 17.016 21.277 18.256 1.00 0.00 C ATOM 355 C GLU A 24 16.983 21.757 19.727 1.00 0.00 C ATOM 356 O GLU A 24 16.036 22.428 20.146 1.00 0.00 O ATOM 357 CB GLU A 24 15.628 21.029 17.633 1.00 0.00 C ATOM 358 CG GLU A 24 15.644 20.529 16.173 1.00 0.00 C ATOM 359 CD GLU A 24 16.194 21.537 15.151 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.374 21.947 15.251 1.00 0.00 O ATOM 361 OE2 GLU A 24 15.466 21.892 14.185 1.00 0.00 O1- ATOM 0 H GLU A 24 18.585 20.400 17.216 1.00 0.00 H new ATOM 0 HA GLU A 24 17.455 22.151 17.774 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.098 20.299 18.245 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.057 21.956 17.677 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.242 19.619 16.122 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.628 20.259 15.885 1.00 0.00 H new ATOM 368 N GLU A 25 18.031 21.479 20.515 1.00 0.00 N ATOM 369 CA GLU A 25 18.204 21.970 21.892 1.00 0.00 C ATOM 370 C GLU A 25 19.652 22.410 22.184 1.00 0.00 C ATOM 371 O GLU A 25 20.611 21.839 21.666 1.00 0.00 O ATOM 372 CB GLU A 25 17.701 20.912 22.892 1.00 0.00 C ATOM 373 CG GLU A 25 17.842 21.372 24.352 1.00 0.00 C ATOM 374 CD GLU A 25 17.081 20.480 25.334 1.00 0.00 C ATOM 375 OE1 GLU A 25 15.847 20.317 25.167 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.709 19.956 26.287 1.00 0.00 O1- ATOM 0 H GLU A 25 18.804 20.890 20.205 1.00 0.00 H new ATOM 0 HA GLU A 25 17.598 22.869 22.010 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.655 20.688 22.684 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.260 19.987 22.750 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.898 21.384 24.623 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.478 22.395 24.442 1.00 0.00 H new ATOM 383 N CYS A 26 19.827 23.430 23.027 1.00 0.00 N ATOM 384 CA CYS A 26 21.137 23.922 23.446 1.00 0.00 C ATOM 385 C CYS A 26 21.951 22.876 24.237 1.00 0.00 C ATOM 386 O CYS A 26 21.435 22.217 25.150 1.00 0.00 O ATOM 387 CB CYS A 26 20.930 25.201 24.264 1.00 0.00 C ATOM 388 SG CYS A 26 22.441 25.995 24.869 1.00 0.00 S ATOM 0 H CYS A 26 19.050 23.944 23.443 1.00 0.00 H new ATOM 0 HA CYS A 26 21.729 24.133 22.555 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.384 25.918 23.651 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.297 24.965 25.120 1.00 0.00 H new ATOM 393 N LYS A 27 23.246 22.771 23.916 1.00 0.00 N ATOM 394 CA LYS A 27 24.265 21.966 24.606 1.00 0.00 C ATOM 395 C LYS A 27 25.551 22.793 24.728 1.00 0.00 C ATOM 396 O LYS A 27 25.997 23.400 23.754 1.00 0.00 O ATOM 397 CB LYS A 27 24.467 20.654 23.817 1.00 0.00 C ATOM 398 CG LYS A 27 25.583 19.718 24.313 1.00 0.00 C ATOM 399 CD LYS A 27 25.313 19.054 25.668 1.00 0.00 C ATOM 400 CE LYS A 27 24.259 17.943 25.578 1.00 0.00 C ATOM 401 NZ LYS A 27 24.118 17.223 26.866 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.636 23.276 23.120 1.00 0.00 H new ATOM 0 HA LYS A 27 23.955 21.700 25.617 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.528 20.101 23.829 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.673 20.910 22.778 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.741 18.938 23.568 1.00 0.00 H new ATOM 0 HG3 LYS A 27 26.510 20.287 24.382 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.242 18.638 26.057 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.980 19.810 26.379 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.299 18.373 25.293 1.00 0.00 H new ATOM 0 HE3 LYS A 27 24.538 17.238 24.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.398 16.479 26.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 25.029 16.792 27.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 23.828 17.892 27.608 1.00 0.00 H new ATOM 415 N CYS A 28 26.146 22.817 25.919 1.00 0.00 N ATOM 416 CA CYS A 28 27.353 23.591 26.199 1.00 0.00 C ATOM 417 C CYS A 28 28.617 22.718 26.094 1.00 0.00 C ATOM 418 O CYS A 28 28.880 21.905 26.987 1.00 0.00 O ATOM 419 CB CYS A 28 27.236 24.241 27.583 1.00 0.00 C ATOM 420 SG CYS A 28 25.763 25.249 27.902 1.00 0.00 S ATOM 0 H CYS A 28 25.800 22.295 26.724 1.00 0.00 H new ATOM 0 HA CYS A 28 27.448 24.376 25.449 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.273 23.450 28.332 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.114 24.868 27.737 1.00 0.00 H new ATOM 425 N VAL A 29 29.404 22.880 25.025 1.00 0.00 N ATOM 426 CA VAL A 29 30.646 22.129 24.750 1.00 0.00 C ATOM 427 C VAL A 29 31.694 22.999 24.053 1.00 0.00 C ATOM 428 O VAL A 29 31.386 23.762 23.134 1.00 0.00 O ATOM 429 CB VAL A 29 30.415 20.830 23.942 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.729 19.748 24.779 1.00 0.00 C ATOM 431 CG2 VAL A 29 29.630 21.034 22.641 1.00 0.00 C ATOM 0 H VAL A 29 29.191 23.562 24.297 1.00 0.00 H new ATOM 0 HA VAL A 29 31.024 21.835 25.729 1.00 0.00 H new ATOM 0 HB VAL A 29 31.418 20.502 23.669 1.00 0.00 H new ATOM 0 HG11 VAL A 29 29.587 18.854 24.172 1.00 0.00 H new ATOM 0 HG12 VAL A 29 30.351 19.506 25.641 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.760 20.112 25.121 1.00 0.00 H new ATOM 0 HG21 VAL A 29 29.511 20.076 22.134 1.00 0.00 H new ATOM 0 HG22 VAL A 29 28.648 21.448 22.870 1.00 0.00 H new ATOM 0 HG23 VAL A 29 30.172 21.723 21.993 1.00 0.00 H new ATOM 441 N TYR A 30 32.962 22.842 24.445 1.00 0.00 N ATOM 442 CA TYR A 30 34.092 23.517 23.793 1.00 0.00 C ATOM 443 C TYR A 30 34.375 22.943 22.387 1.00 0.00 C ATOM 444 O TYR A 30 34.869 23.668 21.526 1.00 0.00 O ATOM 445 CB TYR A 30 35.338 23.448 24.698 1.00 0.00 C ATOM 446 CG TYR A 30 35.192 24.091 26.075 1.00 0.00 C ATOM 447 CD1 TYR A 30 35.093 23.291 27.231 1.00 0.00 C ATOM 448 CD2 TYR A 30 35.163 25.496 26.206 1.00 0.00 C ATOM 449 CE1 TYR A 30 34.984 23.887 28.504 1.00 0.00 C ATOM 450 CE2 TYR A 30 35.026 26.097 27.478 1.00 0.00 C ATOM 451 CZ TYR A 30 34.951 25.292 28.636 1.00 0.00 C ATOM 452 OH TYR A 30 34.851 25.849 29.873 1.00 0.00 O ATOM 0 H TYR A 30 33.236 22.243 25.224 1.00 0.00 H new ATOM 0 HA TYR A 30 33.826 24.564 23.649 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.609 22.401 24.833 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.168 23.928 24.179 1.00 0.00 H new ATOM 0 HD1 TYR A 30 35.101 22.215 27.141 1.00 0.00 H new ATOM 0 HD2 TYR A 30 35.246 26.117 25.327 1.00 0.00 H new ATOM 0 HE1 TYR A 30 34.925 23.264 29.384 1.00 0.00 H new ATOM 0 HE2 TYR A 30 34.979 27.172 27.564 1.00 0.00 H new ATOM 0 HH TYR A 30 34.413 26.723 29.804 1.00 0.00 H new ATOM 462 N ASN A 31 34.004 21.677 22.138 1.00 0.00 N ATOM 463 CA ASN A 31 34.130 20.946 20.871 1.00 0.00 C ATOM 464 C ASN A 31 33.306 21.538 19.718 1.00 0.00 C ATOM 465 O ASN A 31 32.095 21.772 19.909 1.00 0.00 O ATOM 466 CB ASN A 31 33.730 19.480 21.170 1.00 0.00 C ATOM 467 CG ASN A 31 33.948 18.516 20.019 1.00 0.00 C ATOM 468 OD1 ASN A 31 33.149 17.627 19.749 1.00 0.00 O ATOM 469 ND2 ASN A 31 35.037 18.642 19.309 1.00 0.00 N ATOM 470 OXT ASN A 31 33.867 21.769 18.623 1.00 0.00 O1- ATOM 0 H ASN A 31 33.581 21.101 22.865 1.00 0.00 H new ATOM 0 HA ASN A 31 35.157 21.020 20.515 1.00 0.00 H new ATOM 0 HB2 ASN A 31 34.299 19.131 22.031 1.00 0.00 H new ATOM 0 HB3 ASN A 31 32.678 19.455 21.452 1.00 0.00 H new ATOM 0 HD21 ASN A 31 35.218 18.003 18.535 1.00 0.00 H new ATOM 0 HD22 ASN A 31 35.706 19.380 19.528 1.00 0.00 H new