USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 211 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 6 ASN : amide:sc= 0.751 K(o=0.75,f=-6.7!) USER MOD Single : A 13 SER OG : rot 91:sc= 1.27 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= -0.075 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 31.487 19.369 17.925 1.00 0.00 N ATOM 62 CA ASN A 6 30.529 19.283 16.825 1.00 0.00 C ATOM 63 C ASN A 6 29.291 20.137 17.114 1.00 0.00 C ATOM 64 O ASN A 6 29.070 20.606 18.232 1.00 0.00 O ATOM 65 CB ASN A 6 30.128 17.805 16.620 1.00 0.00 C ATOM 66 CG ASN A 6 29.596 17.534 15.225 1.00 0.00 C ATOM 67 OD1 ASN A 6 28.418 17.664 14.969 1.00 0.00 O ATOM 68 ND2 ASN A 6 30.443 17.227 14.279 1.00 0.00 N ATOM 0 HA ASN A 6 30.993 19.665 15.916 1.00 0.00 H new ATOM 0 HB2 ASN A 6 30.993 17.168 16.805 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.369 17.533 17.354 1.00 0.00 H new ATOM 0 HD21 ASN A 6 30.114 17.096 13.322 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.434 17.118 14.497 1.00 0.00 H new ATOM 75 N LEU A 7 28.466 20.327 16.088 1.00 0.00 N ATOM 76 CA LEU A 7 27.246 21.099 16.147 1.00 0.00 C ATOM 77 C LEU A 7 26.076 20.429 15.449 1.00 0.00 C ATOM 78 O LEU A 7 24.977 20.557 15.960 1.00 0.00 O ATOM 79 CB LEU A 7 27.587 22.452 15.551 1.00 0.00 C ATOM 80 CG LEU A 7 26.543 23.446 15.978 1.00 0.00 C ATOM 81 CD1 LEU A 7 27.186 24.829 16.109 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.427 23.632 14.946 1.00 0.00 C ATOM 0 H LEU A 7 28.642 19.931 15.165 1.00 0.00 H new ATOM 0 HA LEU A 7 26.902 21.196 17.177 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.573 22.774 15.885 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.624 22.387 14.464 1.00 0.00 H new ATOM 0 HG LEU A 7 26.131 23.058 16.909 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.432 25.553 16.419 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.981 24.792 16.854 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.604 25.129 15.148 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.707 24.362 15.316 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.854 23.987 14.008 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.924 22.680 14.778 1.00 0.00 H new ATOM 94 N ARG A 8 26.287 19.645 14.397 1.00 0.00 N ATOM 95 CA ARG A 8 25.274 18.699 13.909 1.00 0.00 C ATOM 96 C ARG A 8 24.860 17.738 15.029 1.00 0.00 C ATOM 97 O ARG A 8 23.705 17.736 15.426 1.00 0.00 O ATOM 98 CB ARG A 8 25.782 17.966 12.653 1.00 0.00 C ATOM 99 CG ARG A 8 24.725 17.026 12.047 1.00 0.00 C ATOM 100 CD ARG A 8 25.273 16.383 10.773 1.00 0.00 C ATOM 101 NE ARG A 8 24.273 15.528 10.108 1.00 0.00 N ATOM 102 CZ ARG A 8 24.089 15.377 8.808 1.00 0.00 C ATOM 103 NH1 ARG A 8 24.653 16.104 7.891 1.00 0.00 N ATOM 104 NH2 ARG A 8 23.295 14.448 8.373 1.00 0.00 N ATOM 0 H ARG A 8 27.154 19.642 13.859 1.00 0.00 H new ATOM 0 HA ARG A 8 24.379 19.247 13.613 1.00 0.00 H new ATOM 0 HB2 ARG A 8 26.081 18.700 11.905 1.00 0.00 H new ATOM 0 HB3 ARG A 8 26.671 17.390 12.908 1.00 0.00 H new ATOM 0 HG2 ARG A 8 24.455 16.254 12.768 1.00 0.00 H new ATOM 0 HG3 ARG A 8 23.816 17.583 11.822 1.00 0.00 H new ATOM 0 HD2 ARG A 8 25.597 17.163 10.084 1.00 0.00 H new ATOM 0 HD3 ARG A 8 26.153 15.788 11.018 1.00 0.00 H new ATOM 0 HE ARG A 8 23.655 14.994 10.719 1.00 0.00 H new ATOM 0 HH11 ARG A 8 25.290 16.855 8.156 1.00 0.00 H new ATOM 0 HH12 ARG A 8 24.459 15.924 6.906 1.00 0.00 H new ATOM 0 HH21 ARG A 8 22.815 13.837 9.034 1.00 0.00 H new ATOM 0 HH22 ARG A 8 23.151 14.329 7.370 1.00 0.00 H new ATOM 118 N ALA A 9 25.808 17.031 15.643 1.00 0.00 N ATOM 119 CA ALA A 9 25.618 16.139 16.779 1.00 0.00 C ATOM 120 C ALA A 9 25.121 16.886 18.027 1.00 0.00 C ATOM 121 O ALA A 9 24.377 16.317 18.830 1.00 0.00 O ATOM 122 CB ALA A 9 26.956 15.432 17.027 1.00 0.00 C ATOM 0 H ALA A 9 26.782 17.070 15.342 1.00 0.00 H new ATOM 0 HA ALA A 9 24.840 15.409 16.557 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.857 14.752 17.873 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.239 14.867 16.139 1.00 0.00 H new ATOM 0 HB3 ALA A 9 27.724 16.174 17.246 1.00 0.00 H new ATOM 128 N CYS A 10 25.441 18.180 18.163 1.00 0.00 N ATOM 129 CA CYS A 10 24.842 19.024 19.193 1.00 0.00 C ATOM 130 C CYS A 10 23.365 19.286 18.897 1.00 0.00 C ATOM 131 O CYS A 10 22.523 19.020 19.743 1.00 0.00 O ATOM 132 CB CYS A 10 25.594 20.345 19.288 1.00 0.00 C ATOM 133 SG CYS A 10 25.166 21.328 20.744 1.00 0.00 S ATOM 0 H CYS A 10 26.115 18.662 17.568 1.00 0.00 H new ATOM 0 HA CYS A 10 24.913 18.499 20.146 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.665 20.142 19.301 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.391 20.933 18.393 1.00 0.00 H new ATOM 138 N GLU A 11 23.035 19.727 17.681 1.00 0.00 N ATOM 139 CA GLU A 11 21.665 19.871 17.199 1.00 0.00 C ATOM 140 C GLU A 11 20.855 18.573 17.403 1.00 0.00 C ATOM 141 O GLU A 11 19.753 18.634 17.946 1.00 0.00 O ATOM 142 CB GLU A 11 21.639 20.320 15.727 1.00 0.00 C ATOM 143 CG GLU A 11 22.052 21.791 15.543 1.00 0.00 C ATOM 144 CD GLU A 11 20.848 22.725 15.387 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.875 22.590 16.164 1.00 0.00 O ATOM 146 OE2 GLU A 11 20.844 23.581 14.464 1.00 0.00 O ATOM 0 H GLU A 11 23.733 20.000 16.989 1.00 0.00 H new ATOM 0 HA GLU A 11 21.187 20.650 17.793 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.308 19.685 15.147 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.636 20.177 15.326 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.645 22.108 16.401 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.691 21.878 14.664 1.00 0.00 H new ATOM 153 N LEU A 12 21.436 17.397 17.102 1.00 0.00 N ATOM 154 CA LEU A 12 20.819 16.087 17.339 1.00 0.00 C ATOM 155 C LEU A 12 20.542 15.857 18.834 1.00 0.00 C ATOM 156 O LEU A 12 19.505 15.306 19.208 1.00 0.00 O ATOM 157 CB LEU A 12 21.719 14.923 16.839 1.00 0.00 C ATOM 158 CG LEU A 12 22.221 14.876 15.378 1.00 0.00 C ATOM 159 CD1 LEU A 12 22.771 13.482 15.084 1.00 0.00 C ATOM 160 CD2 LEU A 12 21.117 15.195 14.369 1.00 0.00 C ATOM 0 H LEU A 12 22.363 17.334 16.680 1.00 0.00 H new ATOM 0 HA LEU A 12 19.883 16.094 16.781 1.00 0.00 H new ATOM 0 HB2 LEU A 12 22.600 14.903 17.480 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.173 13.997 17.019 1.00 0.00 H new ATOM 0 HG LEU A 12 22.995 15.636 15.273 1.00 0.00 H new ATOM 0 HD11 LEU A 12 23.127 13.441 14.055 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.596 13.266 15.762 1.00 0.00 H new ATOM 0 HD13 LEU A 12 21.983 12.743 15.225 1.00 0.00 H new ATOM 0 HD21 LEU A 12 21.523 15.148 13.359 1.00 0.00 H new ATOM 0 HD22 LEU A 12 20.311 14.469 14.470 1.00 0.00 H new ATOM 0 HD23 LEU A 12 20.729 16.196 14.558 1.00 0.00 H new ATOM 172 N SER A 13 21.477 16.274 19.691 1.00 0.00 N ATOM 173 CA SER A 13 21.425 16.092 21.149 1.00 0.00 C ATOM 174 C SER A 13 20.580 17.146 21.873 1.00 0.00 C ATOM 175 O SER A 13 20.201 16.957 23.033 1.00 0.00 O ATOM 176 CB SER A 13 22.840 16.090 21.732 1.00 0.00 C ATOM 177 OG SER A 13 23.642 15.125 21.071 1.00 0.00 O ATOM 0 H SER A 13 22.318 16.763 19.383 1.00 0.00 H new ATOM 0 HA SER A 13 20.940 15.130 21.313 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.286 17.079 21.625 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.801 15.871 22.799 1.00 0.00 H new ATOM 0 HG SER A 13 24.099 15.544 20.312 1.00 0.00 H new ATOM 183 N CYS A 14 20.269 18.250 21.191 1.00 0.00 N ATOM 184 CA CYS A 14 19.379 19.308 21.650 1.00 0.00 C ATOM 185 C CYS A 14 17.947 19.124 21.139 1.00 0.00 C ATOM 186 O CYS A 14 17.011 19.464 21.865 1.00 0.00 O ATOM 187 CB CYS A 14 19.984 20.662 21.282 1.00 0.00 C ATOM 188 SG CYS A 14 21.557 20.970 22.125 1.00 0.00 S ATOM 0 H CYS A 14 20.650 18.435 20.263 1.00 0.00 H new ATOM 0 HA CYS A 14 19.291 19.260 22.735 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.138 20.707 20.204 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.278 21.453 21.536 1.00 0.00 H new ATOM 193 N ARG A 15 17.757 18.446 19.995 1.00 0.00 N ATOM 194 CA ARG A 15 16.459 17.930 19.536 1.00 0.00 C ATOM 195 C ARG A 15 15.786 17.052 20.604 1.00 0.00 C ATOM 196 O ARG A 15 14.559 16.989 20.673 1.00 0.00 O ATOM 197 CB ARG A 15 16.665 17.117 18.236 1.00 0.00 C ATOM 198 CG ARG A 15 15.476 17.224 17.263 1.00 0.00 C ATOM 199 CD ARG A 15 15.752 18.183 16.092 1.00 0.00 C ATOM 200 NE ARG A 15 16.129 19.534 16.553 1.00 0.00 N ATOM 201 CZ ARG A 15 17.111 20.291 16.097 1.00 0.00 C ATOM 202 NH1 ARG A 15 17.769 20.028 15.004 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.469 21.356 16.741 1.00 0.00 N ATOM 0 H ARG A 15 18.519 18.237 19.350 1.00 0.00 H new ATOM 0 HA ARG A 15 15.801 18.778 19.347 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.569 17.465 17.736 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.825 16.069 18.491 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.243 16.234 16.870 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.596 17.566 17.807 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.551 17.776 15.473 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.864 18.250 15.463 1.00 0.00 H new ATOM 0 HE ARG A 15 15.568 19.927 17.309 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.534 19.202 14.454 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.519 20.648 14.699 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.992 21.614 17.605 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.228 21.937 16.384 1.00 0.00 H new ATOM 217 N SER A 16 16.595 16.461 21.483 1.00 0.00 N ATOM 218 CA SER A 16 16.177 15.673 22.645 1.00 0.00 C ATOM 219 C SER A 16 15.352 16.475 23.661 1.00 0.00 C ATOM 220 O SER A 16 14.458 15.902 24.281 1.00 0.00 O ATOM 221 CB SER A 16 17.403 15.095 23.368 1.00 0.00 C ATOM 222 OG SER A 16 18.305 14.480 22.465 1.00 0.00 O ATOM 0 H SER A 16 17.610 16.521 21.401 1.00 0.00 H new ATOM 0 HA SER A 16 15.543 14.879 22.251 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.915 15.891 23.908 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.077 14.366 24.110 1.00 0.00 H new ATOM 0 HG SER A 16 19.073 14.126 22.960 1.00 0.00 H new ATOM 228 N LEU A 17 15.593 17.791 23.815 1.00 0.00 N ATOM 229 CA LEU A 17 14.794 18.696 24.643 1.00 0.00 C ATOM 230 C LEU A 17 13.853 19.572 23.795 1.00 0.00 C ATOM 231 O LEU A 17 13.148 20.428 24.324 1.00 0.00 O ATOM 232 CB LEU A 17 15.578 19.422 25.745 1.00 0.00 C ATOM 233 CG LEU A 17 17.021 19.767 25.450 1.00 0.00 C ATOM 234 CD1 LEU A 17 17.558 20.699 26.547 1.00 0.00 C ATOM 235 CD2 LEU A 17 17.959 18.598 25.348 1.00 0.00 C ATOM 0 H LEU A 17 16.371 18.260 23.352 1.00 0.00 H new ATOM 0 HA LEU A 17 14.131 18.066 25.236 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.051 20.346 25.983 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.555 18.802 26.641 1.00 0.00 H new ATOM 0 HG LEU A 17 16.998 20.235 24.466 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.598 20.948 26.336 1.00 0.00 H new ATOM 0 HD12 LEU A 17 16.964 21.612 26.572 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.494 20.198 27.513 1.00 0.00 H new ATOM 0 HD21 LEU A 17 18.966 18.957 25.135 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.961 18.050 26.290 1.00 0.00 H new ATOM 0 HD23 LEU A 17 17.631 17.938 24.545 1.00 0.00 H new ATOM 247 N GLY A 18 13.832 19.364 22.475 1.00 0.00 N ATOM 248 CA GLY A 18 13.169 20.229 21.510 1.00 0.00 C ATOM 249 C GLY A 18 13.935 21.525 21.190 1.00 0.00 C ATOM 250 O GLY A 18 13.357 22.426 20.583 1.00 0.00 O ATOM 0 H GLY A 18 14.291 18.563 22.041 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.017 19.673 20.585 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.181 20.489 21.891 1.00 0.00 H new ATOM 254 N LEU A 19 15.210 21.640 21.596 1.00 0.00 N ATOM 255 CA LEU A 19 16.032 22.861 21.506 1.00 0.00 C ATOM 256 C LEU A 19 16.797 22.985 20.183 1.00 0.00 C ATOM 257 O LEU A 19 16.830 22.073 19.359 1.00 0.00 O ATOM 258 CB LEU A 19 17.027 22.919 22.689 1.00 0.00 C ATOM 259 CG LEU A 19 16.485 23.050 24.118 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.158 24.039 25.068 1.00 0.00 C ATOM 261 CD2 LEU A 19 14.989 23.388 24.203 1.00 0.00 C ATOM 0 H LEU A 19 15.716 20.858 22.011 1.00 0.00 H new ATOM 0 HA LEU A 19 15.339 23.702 21.550 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.635 22.015 22.651 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.696 23.761 22.514 1.00 0.00 H new ATOM 0 HG LEU A 19 16.718 22.037 24.447 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.658 24.012 26.036 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.206 23.767 25.193 1.00 0.00 H new ATOM 0 HD13 LEU A 19 17.091 25.045 24.653 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.691 23.461 25.249 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.802 24.339 23.705 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.410 22.603 23.716 1.00 0.00 H new ATOM 273 N LEU A 20 17.481 24.114 20.056 1.00 0.00 N ATOM 274 CA LEU A 20 18.445 24.433 18.999 1.00 0.00 C ATOM 275 C LEU A 20 19.869 24.161 19.523 1.00 0.00 C ATOM 276 O LEU A 20 20.206 24.623 20.610 1.00 0.00 O ATOM 277 CB LEU A 20 18.283 25.918 18.623 1.00 0.00 C ATOM 278 CG LEU A 20 19.194 26.407 17.481 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.687 25.915 16.130 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.220 27.934 17.447 1.00 0.00 C ATOM 0 H LEU A 20 17.376 24.878 20.723 1.00 0.00 H new ATOM 0 HA LEU A 20 18.271 23.817 18.116 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.245 26.094 18.339 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.479 26.524 19.508 1.00 0.00 H new ATOM 0 HG LEU A 20 20.193 26.011 17.665 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.348 26.274 15.341 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.671 24.825 16.122 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.679 26.294 15.960 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.867 28.269 16.636 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.210 28.312 17.285 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.601 28.313 18.395 1.00 0.00 H new ATOM 292 N GLY A 21 20.704 23.448 18.763 1.00 0.00 N ATOM 293 CA GLY A 21 22.093 23.177 19.137 1.00 0.00 C ATOM 294 C GLY A 21 23.062 24.260 18.671 1.00 0.00 C ATOM 295 O GLY A 21 23.056 24.675 17.508 1.00 0.00 O ATOM 0 H GLY A 21 20.434 23.041 17.868 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.159 23.081 20.221 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.397 22.220 18.713 1.00 0.00 H new ATOM 299 N LYS A 22 23.944 24.680 19.580 1.00 0.00 N ATOM 300 CA LYS A 22 25.133 25.523 19.364 1.00 0.00 C ATOM 301 C LYS A 22 26.359 24.905 20.026 1.00 0.00 C ATOM 302 O LYS A 22 26.252 24.285 21.078 1.00 0.00 O ATOM 303 CB LYS A 22 24.938 26.908 20.006 1.00 0.00 C ATOM 304 CG LYS A 22 23.771 27.740 19.480 1.00 0.00 C ATOM 305 CD LYS A 22 23.902 28.089 17.996 1.00 0.00 C ATOM 306 CE LYS A 22 22.879 29.182 17.669 1.00 0.00 C ATOM 307 NZ LYS A 22 23.089 29.769 16.329 1.00 0.00 N ATOM 0 H LYS A 22 23.843 24.423 20.562 1.00 0.00 H new ATOM 0 HA LYS A 22 25.273 25.607 18.286 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.804 26.772 21.079 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.855 27.481 19.869 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.842 27.192 19.637 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.700 28.661 20.059 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.912 28.435 17.775 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.725 27.207 17.381 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.874 28.764 17.726 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.940 29.969 18.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 22.373 30.503 16.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 24.037 30.193 16.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 23.005 29.025 15.607 1.00 0.00 H new ATOM 321 N CYS A 23 27.539 25.198 19.485 1.00 0.00 N ATOM 322 CA CYS A 23 28.782 25.080 20.259 1.00 0.00 C ATOM 323 C CYS A 23 29.213 26.441 20.846 1.00 0.00 C ATOM 324 O CYS A 23 29.441 27.391 20.090 1.00 0.00 O ATOM 325 CB CYS A 23 29.901 24.434 19.445 1.00 0.00 C ATOM 326 SG CYS A 23 31.451 24.409 20.386 1.00 0.00 S ATOM 0 H CYS A 23 27.665 25.516 18.524 1.00 0.00 H new ATOM 0 HA CYS A 23 28.577 24.415 21.098 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.619 23.417 19.174 1.00 0.00 H new ATOM 0 HB3 CYS A 23 30.044 24.984 18.515 1.00 0.00 H new ATOM 0 HG CYS A 23 32.384 23.853 19.671 1.00 0.00 H new ATOM 331 N ILE A 24 29.332 26.515 22.177 1.00 0.00 N ATOM 332 CA ILE A 24 29.748 27.708 22.931 1.00 0.00 C ATOM 333 C ILE A 24 30.787 27.301 23.987 1.00 0.00 C ATOM 334 O ILE A 24 30.541 26.417 24.814 1.00 0.00 O ATOM 335 CB ILE A 24 28.540 28.417 23.580 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.461 28.758 22.526 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.000 29.692 24.311 1.00 0.00 C ATOM 338 CD1 ILE A 24 26.233 29.474 23.090 1.00 0.00 C ATOM 0 H ILE A 24 29.135 25.718 22.782 1.00 0.00 H new ATOM 0 HA ILE A 24 30.198 28.422 22.242 1.00 0.00 H new ATOM 0 HB ILE A 24 28.096 27.735 24.306 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.909 29.384 21.754 1.00 0.00 H new ATOM 0 HG13 ILE A 24 27.139 27.836 22.042 1.00 0.00 H new ATOM 0 HG21 ILE A 24 28.139 30.182 24.764 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.717 29.427 25.088 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.470 30.370 23.599 1.00 0.00 H new ATOM 0 HD11 ILE A 24 25.527 29.675 22.284 1.00 0.00 H new ATOM 0 HD12 ILE A 24 25.757 28.843 23.840 1.00 0.00 H new ATOM 0 HD13 ILE A 24 26.539 30.415 23.548 1.00 0.00 H new ATOM 350 N GLY A 25 31.943 27.956 23.977 1.00 0.00 N ATOM 351 CA GLY A 25 33.087 27.622 24.835 1.00 0.00 C ATOM 352 C GLY A 25 33.666 26.217 24.597 1.00 0.00 C ATOM 353 O GLY A 25 34.099 25.569 25.555 1.00 0.00 O ATOM 0 H GLY A 25 32.120 28.750 23.362 1.00 0.00 H new ATOM 0 HA2 GLY A 25 33.874 28.359 24.675 1.00 0.00 H new ATOM 0 HA3 GLY A 25 32.781 27.704 25.878 1.00 0.00 H new ATOM 357 N GLU A 26 33.673 25.734 23.342 1.00 0.00 N ATOM 358 CA GLU A 26 34.122 24.389 22.908 1.00 0.00 C ATOM 359 C GLU A 26 33.274 23.229 23.462 1.00 0.00 C ATOM 360 O GLU A 26 33.701 22.066 23.474 1.00 0.00 O ATOM 361 CB GLU A 26 35.641 24.226 23.127 1.00 0.00 C ATOM 362 CG GLU A 26 36.466 25.336 22.438 1.00 0.00 C ATOM 363 CD GLU A 26 37.945 25.312 22.836 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.250 25.075 24.035 1.00 0.00 O ATOM 365 OE2 GLU A 26 38.813 25.595 21.999 1.00 0.00 O ATOM 0 H GLU A 26 33.349 26.298 22.557 1.00 0.00 H new ATOM 0 HA GLU A 26 33.945 24.324 21.834 1.00 0.00 H new ATOM 0 HB2 GLU A 26 35.852 24.233 24.196 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.957 23.255 22.746 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.384 25.225 21.357 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.042 26.308 22.692 1.00 0.00 H new ATOM 372 N GLU A 27 32.056 23.531 23.929 1.00 0.00 N ATOM 373 CA GLU A 27 31.060 22.614 24.484 1.00 0.00 C ATOM 374 C GLU A 27 29.681 22.811 23.824 1.00 0.00 C ATOM 375 O GLU A 27 29.339 23.910 23.387 1.00 0.00 O ATOM 376 CB GLU A 27 30.980 22.812 26.007 1.00 0.00 C ATOM 377 CG GLU A 27 32.181 22.220 26.759 1.00 0.00 C ATOM 378 CD GLU A 27 32.150 20.690 26.775 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.186 20.103 27.325 1.00 0.00 O ATOM 380 OE2 GLU A 27 33.081 20.055 26.228 1.00 0.00 O ATOM 0 H GLU A 27 31.719 24.494 23.927 1.00 0.00 H new ATOM 0 HA GLU A 27 31.368 21.590 24.272 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.913 23.878 26.225 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.064 22.352 26.379 1.00 0.00 H new ATOM 0 HG2 GLU A 27 33.105 22.559 26.291 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.187 22.593 27.783 1.00 0.00 H new ATOM 387 N CYS A 28 28.884 21.742 23.766 1.00 0.00 N ATOM 388 CA CYS A 28 27.533 21.761 23.216 1.00 0.00 C ATOM 389 C CYS A 28 26.535 22.397 24.200 1.00 0.00 C ATOM 390 O CYS A 28 26.526 22.058 25.385 1.00 0.00 O ATOM 391 CB CYS A 28 27.141 20.319 22.844 1.00 0.00 C ATOM 392 SG CYS A 28 25.415 20.091 22.342 1.00 0.00 S ATOM 0 H CYS A 28 29.168 20.823 24.107 1.00 0.00 H new ATOM 0 HA CYS A 28 27.506 22.381 22.320 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.786 19.983 22.032 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.342 19.673 23.699 1.00 0.00 H new ATOM 397 N LYS A 29 25.688 23.293 23.685 1.00 0.00 N ATOM 398 CA LYS A 29 24.599 23.970 24.393 1.00 0.00 C ATOM 399 C LYS A 29 23.300 23.892 23.583 1.00 0.00 C ATOM 400 O LYS A 29 23.310 24.105 22.370 1.00 0.00 O ATOM 401 CB LYS A 29 24.975 25.438 24.648 1.00 0.00 C ATOM 402 CG LYS A 29 26.164 25.668 25.598 1.00 0.00 C ATOM 403 CD LYS A 29 25.929 25.084 26.999 1.00 0.00 C ATOM 404 CE LYS A 29 27.103 25.411 27.930 1.00 0.00 C ATOM 405 NZ LYS A 29 27.000 24.638 29.188 1.00 0.00 N ATOM 0 H LYS A 29 25.748 23.581 22.708 1.00 0.00 H new ATOM 0 HA LYS A 29 24.440 23.470 25.349 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.203 25.907 23.691 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.104 25.951 25.055 1.00 0.00 H new ATOM 0 HG2 LYS A 29 27.059 25.219 25.168 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.354 26.738 25.683 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.006 25.487 27.416 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.803 24.003 26.931 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.045 25.181 27.431 1.00 0.00 H new ATOM 0 HE3 LYS A 29 27.112 26.478 28.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 27.803 24.872 29.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 26.110 24.877 29.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 27.014 23.621 28.972 1.00 0.00 H new ATOM 419 N CYS A 30 22.182 23.676 24.262 1.00 0.00 N ATOM 420 CA CYS A 30 20.847 23.700 23.742 1.00 0.00 C ATOM 421 C CYS A 30 20.257 25.030 24.174 1.00 0.00 C ATOM 422 O CYS A 30 20.181 25.342 25.368 1.00 0.00 O ATOM 423 CB CYS A 30 20.152 22.466 24.300 1.00 0.00 C ATOM 424 SG CYS A 30 21.045 20.903 24.094 1.00 0.00 S ATOM 0 H CYS A 30 22.200 23.466 25.260 1.00 0.00 H new ATOM 0 HA CYS A 30 20.755 23.648 22.657 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.971 22.623 25.363 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.177 22.373 23.821 1.00 0.00 H new ATOM 429 N VAL A 31 19.833 25.837 23.203 1.00 0.00 N ATOM 430 CA VAL A 31 19.099 27.071 23.456 1.00 0.00 C ATOM 431 C VAL A 31 17.644 26.933 23.019 1.00 0.00 C ATOM 432 O VAL A 31 17.354 26.212 22.059 1.00 0.00 O ATOM 433 CB VAL A 31 19.729 28.321 22.831 1.00 0.00 C ATOM 434 CG1 VAL A 31 21.154 28.553 23.349 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.743 28.236 21.300 1.00 0.00 C ATOM 0 H VAL A 31 19.991 25.650 22.213 1.00 0.00 H new ATOM 0 HA VAL A 31 19.148 27.222 24.534 1.00 0.00 H new ATOM 0 HB VAL A 31 19.109 29.167 23.128 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.569 29.447 22.884 1.00 0.00 H new ATOM 0 HG12 VAL A 31 21.131 28.683 24.431 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.776 27.693 23.100 1.00 0.00 H new ATOM 0 HG21 VAL A 31 20.196 29.138 20.890 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.321 27.366 20.989 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.721 28.143 20.931 1.00 0.00 H new ATOM 445 N PRO A 32 16.705 27.551 23.742 1.00 0.00 N ATOM 446 CA PRO A 32 15.297 27.273 23.565 1.00 0.00 C ATOM 447 C PRO A 32 14.799 27.628 22.163 1.00 0.00 C ATOM 448 O PRO A 32 15.044 28.733 21.660 1.00 0.00 O ATOM 449 CB PRO A 32 14.534 27.961 24.700 1.00 0.00 C ATOM 450 CG PRO A 32 15.589 28.784 25.442 1.00 0.00 C ATOM 451 CD PRO A 32 16.920 28.157 25.034 1.00 0.00 C ATOM 0 HA PRO A 32 15.113 26.201 23.630 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.738 28.597 24.312 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.066 27.231 25.361 1.00 0.00 H new ATOM 0 HG2 PRO A 32 15.543 29.836 25.160 1.00 0.00 H new ATOM 0 HG3 PRO A 32 15.442 28.737 26.521 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.705 28.911 24.984 1.00 0.00 H new ATOM 0 HD3 PRO A 32 17.239 27.413 25.764 1.00 0.00 H new ATOM 459 N TYR A 33 14.077 26.676 21.579 1.00 0.00 N ATOM 460 CA TYR A 33 12.980 27.051 20.661 1.00 0.00 C ATOM 461 C TYR A 33 11.981 27.926 21.426 1.00 0.00 C ATOM 462 O TYR A 33 11.484 27.459 22.482 1.00 0.00 O ATOM 463 CB TYR A 33 12.294 25.807 20.083 1.00 0.00 C ATOM 464 CG TYR A 33 12.946 25.065 18.923 1.00 0.00 C ATOM 465 CD1 TYR A 33 14.325 25.127 18.632 1.00 0.00 C ATOM 466 CD2 TYR A 33 12.111 24.229 18.143 1.00 0.00 C ATOM 467 CE1 TYR A 33 14.859 24.318 17.598 1.00 0.00 C ATOM 468 CE2 TYR A 33 12.644 23.402 17.145 1.00 0.00 C ATOM 469 CZ TYR A 33 14.029 23.432 16.880 1.00 0.00 C ATOM 470 OH TYR A 33 14.543 22.599 15.934 1.00 0.00 O ATOM 471 OXT TYR A 33 11.738 29.082 21.014 1.00 0.00 O ATOM 0 H TYR A 33 14.214 25.674 21.710 1.00 0.00 H new ATOM 0 HA TYR A 33 13.385 27.611 19.818 1.00 0.00 H new ATOM 0 HB2 TYR A 33 12.168 25.094 20.898 1.00 0.00 H new ATOM 0 HB3 TYR A 33 11.295 26.103 19.762 1.00 0.00 H new ATOM 0 HD1 TYR A 33 14.970 25.787 19.194 1.00 0.00 H new ATOM 0 HD2 TYR A 33 11.046 24.229 18.320 1.00 0.00 H new ATOM 0 HE1 TYR A 33 15.910 24.380 17.358 1.00 0.00 H new ATOM 0 HE2 TYR A 33 11.998 22.745 16.582 1.00 0.00 H new ATOM 0 HH TYR A 33 13.822 22.061 15.545 1.00 0.00 H new