USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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= 0.738 K(o=0.74,f=-4.7!) USER MOD Single : A 11 SER OG : rot -68:sc= 1.28 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 18.725 29.811 17.659 1.00 0.00 N ATOM 34 CA CYS A 3 19.497 28.921 18.521 1.00 0.00 C ATOM 35 C CYS A 3 19.626 29.457 19.964 1.00 0.00 C ATOM 36 O CYS A 3 19.930 30.634 20.180 1.00 0.00 O ATOM 37 CB CYS A 3 20.859 28.678 17.869 1.00 0.00 C ATOM 38 SG CYS A 3 21.954 27.604 18.825 1.00 0.00 S ATOM 0 HA CYS A 3 18.968 27.973 18.619 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.705 28.237 16.884 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.353 29.638 17.715 1.00 0.00 H new ATOM 43 N ASN A 4 19.428 28.589 20.959 1.00 0.00 N ATOM 44 CA ASN A 4 19.624 28.854 22.390 1.00 0.00 C ATOM 45 C ASN A 4 21.095 28.668 22.823 1.00 0.00 C ATOM 46 O ASN A 4 21.421 27.731 23.559 1.00 0.00 O ATOM 47 CB ASN A 4 18.689 27.934 23.198 1.00 0.00 C ATOM 48 CG ASN A 4 17.243 28.369 23.193 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.788 29.067 24.090 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.466 27.918 22.242 1.00 0.00 N ATOM 0 H ASN A 4 19.111 27.636 20.782 1.00 0.00 H new ATOM 0 HA ASN A 4 19.378 29.897 22.587 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.755 26.923 22.796 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.041 27.891 24.229 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.472 28.147 22.244 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.854 27.337 21.499 1.00 0.00 H new ATOM 57 N LEU A 5 22.004 29.540 22.375 1.00 0.00 N ATOM 58 CA LEU A 5 23.426 29.425 22.719 1.00 0.00 C ATOM 59 C LEU A 5 23.665 29.513 24.237 1.00 0.00 C ATOM 60 O LEU A 5 24.411 28.698 24.775 1.00 0.00 O ATOM 61 CB LEU A 5 24.247 30.477 21.949 1.00 0.00 C ATOM 62 CG LEU A 5 25.771 30.384 22.182 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.358 29.023 21.789 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.489 31.448 21.355 1.00 0.00 C ATOM 0 H LEU A 5 21.781 30.333 21.774 1.00 0.00 H new ATOM 0 HA LEU A 5 23.766 28.435 22.414 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.046 30.369 20.883 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.906 31.471 22.239 1.00 0.00 H new ATOM 0 HG LEU A 5 25.922 30.531 23.251 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.432 29.022 21.977 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.886 28.239 22.380 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.175 28.840 20.730 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.563 31.377 21.524 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.277 31.291 20.297 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.140 32.437 21.652 1.00 0.00 H new ATOM 76 N ARG A 6 22.995 30.431 24.949 1.00 0.00 N ATOM 77 CA ARG A 6 23.154 30.616 26.407 1.00 0.00 C ATOM 78 C ARG A 6 22.653 29.424 27.231 1.00 0.00 C ATOM 79 O ARG A 6 23.409 28.891 28.048 1.00 0.00 O ATOM 80 CB ARG A 6 22.488 31.926 26.837 1.00 0.00 C ATOM 81 CG ARG A 6 23.328 33.125 26.369 1.00 0.00 C ATOM 82 CD ARG A 6 22.670 34.462 26.701 1.00 0.00 C ATOM 83 NE ARG A 6 21.469 34.665 25.876 1.00 0.00 N ATOM 84 CZ ARG A 6 21.184 35.690 25.096 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.900 36.776 25.059 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 20.151 35.648 24.315 1.00 0.00 N ATOM 0 H ARG A 6 22.322 31.073 24.530 1.00 0.00 H new ATOM 0 HA ARG A 6 24.223 30.674 26.614 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.485 31.988 26.415 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.380 31.949 27.921 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.311 33.081 26.837 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.484 33.058 25.292 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.402 34.489 27.757 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.377 35.274 26.531 1.00 0.00 H new ATOM 0 HE ARG A 6 20.771 33.922 25.911 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.726 36.863 25.652 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.636 37.540 24.437 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.555 34.820 24.302 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.934 36.443 23.713 1.00 0.00 H new ATOM 100 N ARG A 7 21.420 28.945 26.988 1.00 0.00 N ATOM 101 CA ARG A 7 20.880 27.738 27.660 1.00 0.00 C ATOM 102 C ARG A 7 21.628 26.450 27.287 1.00 0.00 C ATOM 103 O ARG A 7 21.537 25.462 28.019 1.00 0.00 O ATOM 104 CB ARG A 7 19.363 27.582 27.433 1.00 0.00 C ATOM 105 CG ARG A 7 18.532 28.714 28.063 1.00 0.00 C ATOM 106 CD ARG A 7 17.031 28.389 28.128 1.00 0.00 C ATOM 107 NE ARG A 7 16.417 28.121 26.808 1.00 0.00 N ATOM 108 CZ ARG A 7 15.462 27.246 26.535 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.987 26.391 27.391 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.945 27.198 25.349 1.00 0.00 N ATOM 0 H ARG A 7 20.772 29.375 26.328 1.00 0.00 H new ATOM 0 HA ARG A 7 21.048 27.898 28.725 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.165 27.549 26.362 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.037 26.628 27.847 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.900 28.911 29.070 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.676 29.628 27.487 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.885 27.519 28.769 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.509 29.222 28.598 1.00 0.00 H new ATOM 0 HE ARG A 7 16.768 28.670 26.023 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.352 26.366 28.343 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.249 25.745 27.111 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.274 27.835 24.623 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.209 26.523 25.140 1.00 0.00 H new ATOM 124 N CYS A 8 22.373 26.442 26.184 1.00 0.00 N ATOM 125 CA CYS A 8 23.293 25.367 25.814 1.00 0.00 C ATOM 126 C CYS A 8 24.651 25.470 26.533 1.00 0.00 C ATOM 127 O CYS A 8 25.032 24.539 27.241 1.00 0.00 O ATOM 128 CB CYS A 8 23.456 25.411 24.301 1.00 0.00 C ATOM 129 SG CYS A 8 24.625 24.238 23.586 1.00 0.00 S ATOM 0 H CYS A 8 22.354 27.203 25.505 1.00 0.00 H new ATOM 0 HA CYS A 8 22.878 24.410 26.130 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.480 25.240 23.847 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.767 26.417 24.020 1.00 0.00 H new ATOM 134 N GLU A 9 25.350 26.603 26.414 1.00 0.00 N ATOM 135 CA GLU A 9 26.689 26.846 26.976 1.00 0.00 C ATOM 136 C GLU A 9 26.772 26.548 28.478 1.00 0.00 C ATOM 137 O GLU A 9 27.726 25.909 28.917 1.00 0.00 O ATOM 138 CB GLU A 9 27.100 28.308 26.703 1.00 0.00 C ATOM 139 CG GLU A 9 27.774 28.516 25.333 1.00 0.00 C ATOM 140 CD GLU A 9 29.302 28.385 25.431 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.783 27.397 26.029 1.00 0.00 O ATOM 142 OE2 GLU A 9 30.037 29.295 24.976 1.00 0.00 O1- ATOM 0 H GLU A 9 24.988 27.409 25.905 1.00 0.00 H new ATOM 0 HA GLU A 9 27.377 26.159 26.484 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.215 28.942 26.763 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.782 28.637 27.487 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.390 27.784 24.623 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.516 29.502 24.946 1.00 0.00 H new ATOM 149 N LEU A 10 25.754 26.929 29.260 1.00 0.00 N ATOM 150 CA LEU A 10 25.716 26.645 30.703 1.00 0.00 C ATOM 151 C LEU A 10 25.721 25.135 31.004 1.00 0.00 C ATOM 152 O LEU A 10 26.323 24.697 31.984 1.00 0.00 O ATOM 153 CB LEU A 10 24.553 27.430 31.344 1.00 0.00 C ATOM 154 CG LEU A 10 23.132 26.849 31.226 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.829 25.853 32.347 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.094 27.969 31.342 1.00 0.00 C ATOM 0 H LEU A 10 24.940 27.438 28.916 1.00 0.00 H new ATOM 0 HA LEU A 10 26.635 26.998 31.172 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.777 27.550 32.404 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.543 28.428 30.905 1.00 0.00 H new ATOM 0 HG LEU A 10 23.081 26.349 30.259 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.817 25.467 32.227 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.540 25.028 32.303 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.914 26.354 33.311 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.093 27.547 31.257 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.199 28.464 32.308 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.251 28.695 30.544 1.00 0.00 H new ATOM 168 N SER A 11 25.112 24.319 30.138 1.00 0.00 N ATOM 169 CA SER A 11 25.156 22.852 30.254 1.00 0.00 C ATOM 170 C SER A 11 26.533 22.290 29.908 1.00 0.00 C ATOM 171 O SER A 11 27.090 21.483 30.652 1.00 0.00 O ATOM 172 CB SER A 11 24.073 22.197 29.395 1.00 0.00 C ATOM 173 OG SER A 11 24.393 22.079 28.024 1.00 0.00 O ATOM 0 H SER A 11 24.575 24.653 29.338 1.00 0.00 H new ATOM 0 HA SER A 11 24.959 22.611 31.298 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.866 21.203 29.792 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.154 22.776 29.490 1.00 0.00 H new ATOM 0 HG SER A 11 24.420 22.970 27.617 1.00 0.00 H new ATOM 179 N CYS A 12 27.140 22.791 28.831 1.00 0.00 N ATOM 180 CA CYS A 12 28.493 22.424 28.417 1.00 0.00 C ATOM 181 C CYS A 12 29.517 22.789 29.508 1.00 0.00 C ATOM 182 O CYS A 12 30.487 22.057 29.724 1.00 0.00 O ATOM 183 CB CYS A 12 28.804 23.090 27.067 1.00 0.00 C ATOM 184 SG CYS A 12 27.507 22.933 25.811 1.00 0.00 S ATOM 0 H CYS A 12 26.698 23.473 28.214 1.00 0.00 H new ATOM 0 HA CYS A 12 28.561 21.344 28.284 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.995 24.149 27.238 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.724 22.660 26.672 1.00 0.00 H new ATOM 189 N ARG A 13 29.233 23.840 30.293 1.00 0.00 N ATOM 190 CA ARG A 13 30.027 24.247 31.469 1.00 0.00 C ATOM 191 C ARG A 13 30.057 23.171 32.562 1.00 0.00 C ATOM 192 O ARG A 13 31.103 22.971 33.179 1.00 0.00 O ATOM 193 CB ARG A 13 29.492 25.580 32.040 1.00 0.00 C ATOM 194 CG ARG A 13 30.598 26.492 32.605 1.00 0.00 C ATOM 195 CD ARG A 13 31.072 27.549 31.593 1.00 0.00 C ATOM 196 NE ARG A 13 31.478 26.952 30.309 1.00 0.00 N ATOM 197 CZ ARG A 13 30.960 27.180 29.117 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.155 28.155 28.824 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 31.228 26.397 28.126 1.00 0.00 N ATOM 0 H ARG A 13 28.429 24.445 30.127 1.00 0.00 H new ATOM 0 HA ARG A 13 31.054 24.383 31.130 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.957 26.114 31.255 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.770 25.365 32.828 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.228 26.992 33.500 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.447 25.880 32.909 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.271 28.268 31.420 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.911 28.102 32.015 1.00 0.00 H new ATOM 0 HE ARG A 13 32.249 26.285 30.346 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.876 28.820 29.545 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.801 28.256 27.873 1.00 0.00 H new ATOM 0 HH21 ARG A 13 31.844 25.595 28.261 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.824 26.580 27.208 1.00 0.00 H new ATOM 213 N SER A 14 28.966 22.417 32.749 1.00 0.00 N ATOM 214 CA SER A 14 28.913 21.261 33.664 1.00 0.00 C ATOM 215 C SER A 14 29.856 20.135 33.216 1.00 0.00 C ATOM 216 O SER A 14 30.487 19.476 34.047 1.00 0.00 O ATOM 217 CB SER A 14 27.471 20.738 33.782 1.00 0.00 C ATOM 218 OG SER A 14 27.382 19.605 34.637 1.00 0.00 O ATOM 0 H SER A 14 28.085 22.591 32.266 1.00 0.00 H new ATOM 0 HA SER A 14 29.250 21.601 34.643 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.828 21.531 34.164 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.099 20.475 32.792 1.00 0.00 H new ATOM 0 HG SER A 14 26.450 19.305 34.686 1.00 0.00 H new ATOM 224 N LEU A 15 29.990 19.926 31.903 1.00 0.00 N ATOM 225 CA LEU A 15 30.935 18.969 31.313 1.00 0.00 C ATOM 226 C LEU A 15 32.386 19.503 31.295 1.00 0.00 C ATOM 227 O LEU A 15 33.335 18.731 31.152 1.00 0.00 O ATOM 228 CB LEU A 15 30.502 18.612 29.876 1.00 0.00 C ATOM 229 CG LEU A 15 29.004 18.474 29.569 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.805 18.066 28.110 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.303 17.448 30.461 1.00 0.00 C ATOM 0 H LEU A 15 29.436 20.425 31.207 1.00 0.00 H new ATOM 0 HA LEU A 15 30.918 18.079 31.942 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.907 19.374 29.210 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.982 17.670 29.611 1.00 0.00 H new ATOM 0 HG LEU A 15 28.559 19.449 29.767 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.740 17.970 27.901 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.236 18.826 27.458 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.297 17.111 27.929 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.247 17.396 30.196 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.761 16.469 30.319 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.401 17.746 31.505 1.00 0.00 H new ATOM 243 N GLY A 16 32.562 20.824 31.411 1.00 0.00 N ATOM 244 CA GLY A 16 33.850 21.519 31.341 1.00 0.00 C ATOM 245 C GLY A 16 34.340 21.817 29.920 1.00 0.00 C ATOM 246 O GLY A 16 35.555 21.883 29.717 1.00 0.00 O ATOM 0 H GLY A 16 31.780 21.462 31.562 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.771 22.459 31.888 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.601 20.916 31.851 1.00 0.00 H new ATOM 250 N LEU A 17 33.431 21.965 28.945 1.00 0.00 N ATOM 251 CA LEU A 17 33.715 22.266 27.531 1.00 0.00 C ATOM 252 C LEU A 17 32.766 23.330 26.947 1.00 0.00 C ATOM 253 O LEU A 17 31.798 23.732 27.589 1.00 0.00 O ATOM 254 CB LEU A 17 33.724 20.977 26.679 1.00 0.00 C ATOM 255 CG LEU A 17 32.624 19.940 26.980 1.00 0.00 C ATOM 256 CD1 LEU A 17 31.955 19.418 25.715 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.234 18.714 27.659 1.00 0.00 C ATOM 0 H LEU A 17 32.432 21.874 29.127 1.00 0.00 H new ATOM 0 HA LEU A 17 34.715 22.699 27.495 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.645 21.262 25.630 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.692 20.492 26.805 1.00 0.00 H new ATOM 0 HG LEU A 17 31.895 20.451 27.609 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.188 18.691 25.982 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.496 20.248 25.177 1.00 0.00 H new ATOM 0 HD13 LEU A 17 32.701 18.941 25.079 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.450 17.986 27.868 1.00 0.00 H new ATOM 0 HD22 LEU A 17 33.978 18.266 27.001 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.709 19.014 28.593 1.00 0.00 H new ATOM 269 N LEU A 18 33.052 23.811 25.734 1.00 0.00 N ATOM 270 CA LEU A 18 32.265 24.830 25.025 1.00 0.00 C ATOM 271 C LEU A 18 31.003 24.281 24.351 1.00 0.00 C ATOM 272 O LEU A 18 30.951 23.127 23.923 1.00 0.00 O ATOM 273 CB LEU A 18 33.152 25.538 23.982 1.00 0.00 C ATOM 274 CG LEU A 18 34.135 26.529 24.624 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.290 26.830 23.672 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.456 27.847 24.984 1.00 0.00 C ATOM 0 H LEU A 18 33.861 23.494 25.200 1.00 0.00 H new ATOM 0 HA LEU A 18 31.922 25.536 25.781 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.710 24.791 23.417 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.519 26.068 23.271 1.00 0.00 H new ATOM 0 HG LEU A 18 34.506 26.059 25.535 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.976 27.534 24.143 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.820 25.906 23.440 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.899 27.265 22.752 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.185 28.520 25.435 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.049 28.305 24.082 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.649 27.659 25.692 1.00 0.00 H new ATOM 288 N GLY A 19 30.007 25.158 24.217 1.00 0.00 N ATOM 289 CA GLY A 19 28.798 24.965 23.410 1.00 0.00 C ATOM 290 C GLY A 19 28.862 25.711 22.069 1.00 0.00 C ATOM 291 O GLY A 19 29.466 26.786 21.983 1.00 0.00 O ATOM 0 H GLY A 19 30.020 26.063 24.688 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.655 23.901 23.224 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.930 25.309 23.973 1.00 0.00 H new ATOM 295 N LYS A 20 28.244 25.149 21.021 1.00 0.00 N ATOM 296 CA LYS A 20 28.265 25.662 19.638 1.00 0.00 C ATOM 297 C LYS A 20 26.901 25.482 18.953 1.00 0.00 C ATOM 298 O LYS A 20 26.335 24.391 19.001 1.00 0.00 O ATOM 299 CB LYS A 20 29.362 24.894 18.872 1.00 0.00 C ATOM 300 CG LYS A 20 29.937 25.669 17.677 1.00 0.00 C ATOM 301 CD LYS A 20 31.206 26.444 18.064 1.00 0.00 C ATOM 302 CE LYS A 20 32.394 25.485 18.237 1.00 0.00 C ATOM 303 NZ LYS A 20 33.627 26.187 18.657 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.695 24.294 21.113 1.00 0.00 H new ATOM 0 HA LYS A 20 28.477 26.731 19.643 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.172 24.652 19.560 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.951 23.949 18.517 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.166 24.975 16.869 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.187 26.363 17.298 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.436 27.182 17.296 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.036 26.992 18.991 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.141 24.726 18.977 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.577 24.964 17.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 34.400 25.499 18.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.886 26.893 17.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.463 26.663 19.567 1.00 0.00 H new ATOM 317 N CYS A 21 26.366 26.517 18.301 1.00 0.00 N ATOM 318 CA CYS A 21 25.150 26.405 17.490 1.00 0.00 C ATOM 319 C CYS A 21 25.424 25.705 16.151 1.00 0.00 C ATOM 320 O CYS A 21 26.333 26.099 15.414 1.00 0.00 O ATOM 321 CB CYS A 21 24.550 27.791 17.259 1.00 0.00 C ATOM 322 SG CYS A 21 23.773 28.515 18.724 1.00 0.00 S ATOM 0 H CYS A 21 26.763 27.456 18.320 1.00 0.00 H new ATOM 0 HA CYS A 21 24.434 25.791 18.037 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.335 28.461 16.909 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.809 27.726 16.463 1.00 0.00 H new ATOM 327 N ILE A 22 24.602 24.704 15.817 1.00 0.00 N ATOM 328 CA ILE A 22 24.686 23.898 14.586 1.00 0.00 C ATOM 329 C ILE A 22 23.310 23.962 13.905 1.00 0.00 C ATOM 330 O ILE A 22 22.505 23.024 13.945 1.00 0.00 O ATOM 331 CB ILE A 22 25.210 22.470 14.883 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.483 22.519 15.770 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.468 21.744 13.549 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.219 21.189 15.965 1.00 0.00 C ATOM 0 H ILE A 22 23.829 24.419 16.418 1.00 0.00 H new ATOM 0 HA ILE A 22 25.422 24.296 13.887 1.00 0.00 H new ATOM 0 HB ILE A 22 24.460 21.914 15.445 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.179 23.235 15.333 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.203 22.904 16.751 1.00 0.00 H new ATOM 0 HG21 ILE A 22 25.837 20.738 13.748 1.00 0.00 H new ATOM 0 HG22 ILE A 22 24.539 21.684 12.982 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.211 22.296 12.972 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.090 21.345 16.601 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.550 20.469 16.436 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.541 20.806 14.997 1.00 0.00 H new ATOM 346 N GLY A 23 23.008 25.124 13.328 1.00 0.00 N ATOM 347 CA GLY A 23 21.657 25.487 12.896 1.00 0.00 C ATOM 348 C GLY A 23 20.816 25.940 14.100 1.00 0.00 C ATOM 349 O GLY A 23 21.347 26.512 15.052 1.00 0.00 O ATOM 0 H GLY A 23 23.702 25.849 13.145 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.707 26.287 12.157 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.181 24.634 12.412 1.00 0.00 H new ATOM 353 N GLU A 24 19.510 25.688 14.090 1.00 0.00 N ATOM 354 CA GLU A 24 18.547 26.178 15.096 1.00 0.00 C ATOM 355 C GLU A 24 18.660 25.554 16.514 1.00 0.00 C ATOM 356 O GLU A 24 17.857 25.870 17.397 1.00 0.00 O ATOM 357 CB GLU A 24 17.125 26.084 14.517 1.00 0.00 C ATOM 358 CG GLU A 24 16.605 24.664 14.241 1.00 0.00 C ATOM 359 CD GLU A 24 16.788 24.208 12.784 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.858 24.444 12.181 1.00 0.00 O ATOM 361 OE2 GLU A 24 15.864 23.574 12.214 1.00 0.00 O1- ATOM 0 H GLU A 24 19.071 25.122 13.364 1.00 0.00 H new ATOM 0 HA GLU A 24 18.808 27.219 15.286 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.439 26.573 15.208 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.095 26.649 13.585 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.121 23.964 14.898 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.546 24.619 14.496 1.00 0.00 H new ATOM 368 N GLU A 25 19.644 24.687 16.769 1.00 0.00 N ATOM 369 CA GLU A 25 19.943 24.084 18.079 1.00 0.00 C ATOM 370 C GLU A 25 21.462 23.967 18.318 1.00 0.00 C ATOM 371 O GLU A 25 22.261 23.832 17.384 1.00 0.00 O ATOM 372 CB GLU A 25 19.283 22.694 18.220 1.00 0.00 C ATOM 373 CG GLU A 25 17.742 22.669 18.226 1.00 0.00 C ATOM 374 CD GLU A 25 17.103 23.405 19.411 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.733 23.564 20.490 1.00 0.00 O ATOM 376 OE2 GLU A 25 15.921 23.820 19.321 1.00 0.00 O1- ATOM 0 H GLU A 25 20.283 24.370 16.040 1.00 0.00 H new ATOM 0 HA GLU A 25 19.526 24.749 18.835 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.633 22.064 17.402 1.00 0.00 H new ATOM 0 HB3 GLU A 25 19.636 22.239 19.145 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.379 23.114 17.299 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.407 21.632 18.234 1.00 0.00 H new ATOM 383 N CYS A 26 21.877 23.991 19.585 1.00 0.00 N ATOM 384 CA CYS A 26 23.275 23.937 20.012 1.00 0.00 C ATOM 385 C CYS A 26 23.679 22.572 20.602 1.00 0.00 C ATOM 386 O CYS A 26 22.837 21.806 21.083 1.00 0.00 O ATOM 387 CB CYS A 26 23.501 25.123 20.957 1.00 0.00 C ATOM 388 SG CYS A 26 25.058 25.221 21.872 1.00 0.00 S ATOM 0 H CYS A 26 21.227 24.051 20.369 1.00 0.00 H new ATOM 0 HA CYS A 26 23.939 24.029 19.152 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.405 26.036 20.370 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.689 25.125 21.685 1.00 0.00 H new ATOM 393 N LYS A 27 24.985 22.278 20.541 1.00 0.00 N ATOM 394 CA LYS A 27 25.642 21.042 20.993 1.00 0.00 C ATOM 395 C LYS A 27 27.022 21.368 21.586 1.00 0.00 C ATOM 396 O LYS A 27 27.691 22.294 21.127 1.00 0.00 O ATOM 397 CB LYS A 27 25.713 20.107 19.770 1.00 0.00 C ATOM 398 CG LYS A 27 26.453 18.780 19.991 1.00 0.00 C ATOM 399 CD LYS A 27 26.445 17.927 18.712 1.00 0.00 C ATOM 400 CE LYS A 27 25.126 17.170 18.522 1.00 0.00 C ATOM 401 NZ LYS A 27 24.952 16.738 17.118 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.655 22.940 20.149 1.00 0.00 H new ATOM 0 HA LYS A 27 25.088 20.545 21.790 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.696 19.886 19.445 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.199 20.642 18.954 1.00 0.00 H new ATOM 0 HG2 LYS A 27 27.481 18.979 20.294 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.982 18.228 20.804 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.619 18.570 17.849 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.268 17.213 18.749 1.00 0.00 H new ATOM 0 HE2 LYS A 27 25.106 16.300 19.178 1.00 0.00 H new ATOM 0 HE3 LYS A 27 24.292 17.808 18.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.051 16.229 17.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.947 17.572 16.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.736 16.110 16.848 1.00 0.00 H new ATOM 415 N CYS A 28 27.460 20.625 22.604 1.00 0.00 N ATOM 416 CA CYS A 28 28.774 20.808 23.236 1.00 0.00 C ATOM 417 C CYS A 28 29.902 20.083 22.474 1.00 0.00 C ATOM 418 O CYS A 28 29.661 19.034 21.867 1.00 0.00 O ATOM 419 CB CYS A 28 28.714 20.396 24.715 1.00 0.00 C ATOM 420 SG CYS A 28 27.252 20.926 25.646 1.00 0.00 S ATOM 0 H CYS A 28 26.910 19.872 23.019 1.00 0.00 H new ATOM 0 HA CYS A 28 29.022 21.868 23.189 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.777 19.309 24.769 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.598 20.791 25.215 1.00 0.00 H new ATOM 425 N VAL A 29 31.136 20.602 22.539 1.00 0.00 N ATOM 426 CA VAL A 29 32.342 20.056 21.882 1.00 0.00 C ATOM 427 C VAL A 29 33.594 20.251 22.745 1.00 0.00 C ATOM 428 O VAL A 29 33.872 21.359 23.206 1.00 0.00 O ATOM 429 CB VAL A 29 32.597 20.687 20.494 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.708 20.070 19.414 1.00 0.00 C ATOM 431 CG2 VAL A 29 32.393 22.209 20.456 1.00 0.00 C ATOM 0 H VAL A 29 31.334 21.449 23.072 1.00 0.00 H new ATOM 0 HA VAL A 29 32.147 18.991 21.753 1.00 0.00 H new ATOM 0 HB VAL A 29 33.647 20.473 20.295 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.920 20.542 18.455 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.909 19.001 19.344 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.661 20.226 19.672 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.590 22.578 19.449 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.366 22.445 20.734 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.078 22.685 21.158 1.00 0.00 H new ATOM 441 N TYR A 30 34.374 19.178 22.939 1.00 0.00 N ATOM 442 CA TYR A 30 35.664 19.183 23.658 1.00 0.00 C ATOM 443 C TYR A 30 36.702 20.090 22.990 1.00 0.00 C ATOM 444 O TYR A 30 36.898 19.999 21.754 1.00 0.00 O ATOM 445 CB TYR A 30 36.220 17.753 23.773 1.00 0.00 C ATOM 446 CG TYR A 30 35.583 16.866 24.824 1.00 0.00 C ATOM 447 CD1 TYR A 30 34.505 16.021 24.491 1.00 0.00 C ATOM 448 CD2 TYR A 30 36.124 16.833 26.126 1.00 0.00 C ATOM 449 CE1 TYR A 30 33.995 15.116 25.444 1.00 0.00 C ATOM 450 CE2 TYR A 30 35.606 15.940 27.085 1.00 0.00 C ATOM 451 CZ TYR A 30 34.554 15.062 26.740 1.00 0.00 C ATOM 452 OH TYR A 30 34.112 14.139 27.636 1.00 0.00 O ATOM 453 OXT TYR A 30 37.358 20.884 23.709 1.00 0.00 O1- ATOM 0 H TYR A 30 34.121 18.253 22.591 1.00 0.00 H new ATOM 0 HA TYR A 30 35.470 19.583 24.653 1.00 0.00 H new ATOM 0 HB2 TYR A 30 36.113 17.266 22.804 1.00 0.00 H new ATOM 0 HB3 TYR A 30 37.288 17.817 23.981 1.00 0.00 H new ATOM 0 HD1 TYR A 30 34.069 16.067 23.504 1.00 0.00 H new ATOM 0 HD2 TYR A 30 36.937 17.494 26.389 1.00 0.00 H new ATOM 0 HE1 TYR A 30 33.176 14.463 25.183 1.00 0.00 H new ATOM 0 HE2 TYR A 30 36.014 15.927 28.085 1.00 0.00 H new ATOM 0 HH TYR A 30 34.603 14.239 28.478 1.00 0.00 H new