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 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+ 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 18.062 28.934 17.361 1.00 0.00 N ATOM 34 CA CYS A 3 18.669 28.139 18.431 1.00 0.00 C ATOM 35 C CYS A 3 19.320 28.923 19.589 1.00 0.00 C ATOM 36 O CYS A 3 19.767 30.068 19.464 1.00 0.00 O ATOM 37 CB CYS A 3 19.669 27.167 17.803 1.00 0.00 C ATOM 38 SG CYS A 3 20.881 27.919 16.692 1.00 0.00 S ATOM 0 HA CYS A 3 17.843 27.620 18.918 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.203 26.653 18.603 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.115 26.408 17.250 1.00 0.00 H new ATOM 43 N ASN A 4 19.381 28.263 20.747 1.00 0.00 N ATOM 44 CA ASN A 4 19.856 28.788 22.028 1.00 0.00 C ATOM 45 C ASN A 4 21.389 28.919 22.114 1.00 0.00 C ATOM 46 O ASN A 4 22.133 28.133 21.519 1.00 0.00 O ATOM 47 CB ASN A 4 19.293 27.895 23.149 1.00 0.00 C ATOM 48 CG ASN A 4 17.782 27.999 23.258 1.00 0.00 C ATOM 49 OD1 ASN A 4 17.250 28.868 23.935 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.033 27.147 22.606 1.00 0.00 N ATOM 0 H ASN A 4 19.082 27.290 20.820 1.00 0.00 H new ATOM 0 HA ASN A 4 19.491 29.809 22.137 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.572 26.858 22.960 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.745 28.179 24.099 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.017 27.212 22.665 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.465 26.418 22.038 1.00 0.00 H new ATOM 57 N LEU A 5 21.867 29.893 22.899 1.00 0.00 N ATOM 58 CA LEU A 5 23.288 30.254 23.001 1.00 0.00 C ATOM 59 C LEU A 5 23.764 30.295 24.459 1.00 0.00 C ATOM 60 O LEU A 5 24.505 29.400 24.864 1.00 0.00 O ATOM 61 CB LEU A 5 23.542 31.527 22.165 1.00 0.00 C ATOM 62 CG LEU A 5 25.012 31.847 21.841 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.070 32.952 20.786 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.798 32.335 23.059 1.00 0.00 C ATOM 0 H LEU A 5 21.265 30.464 23.493 1.00 0.00 H new ATOM 0 HA LEU A 5 23.918 29.478 22.566 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.997 31.434 21.226 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.116 32.377 22.698 1.00 0.00 H new ATOM 0 HG LEU A 5 25.461 30.919 21.488 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.111 33.180 20.555 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.562 32.618 19.881 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.579 33.847 21.169 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.827 32.544 22.768 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.339 33.244 23.448 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.789 31.565 23.830 1.00 0.00 H new ATOM 76 N ARG A 6 23.293 31.234 25.291 1.00 0.00 N ATOM 77 CA ARG A 6 23.683 31.307 26.719 1.00 0.00 C ATOM 78 C ARG A 6 23.329 30.018 27.483 1.00 0.00 C ATOM 79 O ARG A 6 24.157 29.472 28.212 1.00 0.00 O ATOM 80 CB ARG A 6 23.045 32.525 27.396 1.00 0.00 C ATOM 81 CG ARG A 6 23.384 33.864 26.716 1.00 0.00 C ATOM 82 CD ARG A 6 22.871 35.069 27.516 1.00 0.00 C ATOM 83 NE ARG A 6 21.433 34.962 27.840 1.00 0.00 N ATOM 84 CZ ARG A 6 20.688 35.832 28.498 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.114 36.991 28.897 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.460 35.535 28.790 1.00 0.00 N ATOM 0 H ARG A 6 22.637 31.961 25.004 1.00 0.00 H new ATOM 0 HA ARG A 6 24.767 31.416 26.749 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.963 32.397 27.406 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.371 32.563 28.435 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.464 33.944 26.595 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.949 33.882 25.717 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.443 35.158 28.440 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.045 35.981 26.945 1.00 0.00 H new ATOM 0 HE ARG A 6 20.960 34.117 27.518 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.075 37.275 28.706 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.488 37.619 29.401 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.073 34.633 28.512 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.881 36.203 29.298 1.00 0.00 H new ATOM 100 N ARG A 7 22.125 29.473 27.256 1.00 0.00 N ATOM 101 CA ARG A 7 21.671 28.186 27.832 1.00 0.00 C ATOM 102 C ARG A 7 22.390 26.962 27.263 1.00 0.00 C ATOM 103 O ARG A 7 22.494 25.956 27.968 1.00 0.00 O ATOM 104 CB ARG A 7 20.150 28.043 27.675 1.00 0.00 C ATOM 105 CG ARG A 7 19.411 28.937 28.683 1.00 0.00 C ATOM 106 CD ARG A 7 17.896 28.899 28.468 1.00 0.00 C ATOM 107 NE ARG A 7 17.478 29.699 27.306 1.00 0.00 N ATOM 108 CZ ARG A 7 16.249 30.096 27.040 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.232 29.728 27.764 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.031 30.877 26.026 1.00 0.00 N ATOM 0 H ARG A 7 21.425 29.915 26.660 1.00 0.00 H new ATOM 0 HA ARG A 7 21.933 28.216 28.890 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.858 28.313 26.660 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.861 27.003 27.824 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.643 28.611 29.697 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.766 29.963 28.589 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.576 27.866 28.329 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.395 29.271 29.362 1.00 0.00 H new ATOM 0 HE ARG A 7 18.206 29.972 26.645 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.373 29.113 28.566 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.294 30.054 27.530 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.808 31.180 25.440 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.082 31.187 25.816 1.00 0.00 H new ATOM 124 N CYS A 8 22.917 27.053 26.038 1.00 0.00 N ATOM 125 CA CYS A 8 23.795 26.036 25.461 1.00 0.00 C ATOM 126 C CYS A 8 25.165 26.051 26.154 1.00 0.00 C ATOM 127 O CYS A 8 25.588 25.041 26.707 1.00 0.00 O ATOM 128 CB CYS A 8 23.900 26.250 23.942 1.00 0.00 C ATOM 129 SG CYS A 8 24.956 25.066 23.065 1.00 0.00 S ATOM 0 H CYS A 8 22.743 27.842 25.416 1.00 0.00 H new ATOM 0 HA CYS A 8 23.372 25.045 25.628 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.898 26.204 23.515 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.279 27.255 23.759 1.00 0.00 H new ATOM 134 N GLU A 9 25.814 27.213 26.241 1.00 0.00 N ATOM 135 CA GLU A 9 27.107 27.388 26.917 1.00 0.00 C ATOM 136 C GLU A 9 27.091 26.868 28.362 1.00 0.00 C ATOM 137 O GLU A 9 27.923 26.033 28.719 1.00 0.00 O ATOM 138 CB GLU A 9 27.491 28.876 26.882 1.00 0.00 C ATOM 139 CG GLU A 9 27.944 29.352 25.495 1.00 0.00 C ATOM 140 CD GLU A 9 29.422 29.068 25.194 1.00 0.00 C ATOM 141 OE1 GLU A 9 30.019 29.876 24.442 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.997 28.083 25.714 1.00 0.00 O1- ATOM 0 H GLU A 9 25.452 28.077 25.837 1.00 0.00 H new ATOM 0 HA GLU A 9 27.851 26.795 26.385 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.637 29.472 27.202 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.292 29.055 27.600 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.329 28.868 24.736 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.766 30.424 25.413 1.00 0.00 H new ATOM 149 N LEU A 10 26.107 27.273 29.180 1.00 0.00 N ATOM 150 CA LEU A 10 26.005 26.827 30.577 1.00 0.00 C ATOM 151 C LEU A 10 25.730 25.313 30.706 1.00 0.00 C ATOM 152 O LEU A 10 26.192 24.686 31.662 1.00 0.00 O ATOM 153 CB LEU A 10 25.011 27.732 31.333 1.00 0.00 C ATOM 154 CG LEU A 10 23.523 27.353 31.259 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.134 26.355 32.349 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.640 28.582 31.472 1.00 0.00 C ATOM 0 H LEU A 10 25.366 27.913 28.894 1.00 0.00 H new ATOM 0 HA LEU A 10 26.974 26.943 31.062 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.303 27.752 32.383 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.121 28.747 30.952 1.00 0.00 H new ATOM 0 HG LEU A 10 23.374 26.917 30.271 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.075 26.114 32.261 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.724 25.445 32.236 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.326 26.793 33.329 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.591 28.291 31.416 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.845 29.012 32.453 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.853 29.321 30.700 1.00 0.00 H new ATOM 168 N SER A 11 25.037 24.720 29.726 1.00 0.00 N ATOM 169 CA SER A 11 24.849 23.265 29.606 1.00 0.00 C ATOM 170 C SER A 11 26.150 22.525 29.291 1.00 0.00 C ATOM 171 O SER A 11 26.353 21.398 29.749 1.00 0.00 O ATOM 172 CB SER A 11 23.827 22.951 28.504 1.00 0.00 C ATOM 173 OG SER A 11 23.542 21.563 28.435 1.00 0.00 O ATOM 0 H SER A 11 24.582 25.246 28.980 1.00 0.00 H new ATOM 0 HA SER A 11 24.489 22.920 30.575 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.906 23.503 28.693 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.211 23.292 27.543 1.00 0.00 H new ATOM 0 HG SER A 11 22.887 21.398 27.725 1.00 0.00 H new ATOM 179 N CYS A 12 27.056 23.151 28.540 1.00 0.00 N ATOM 180 CA CYS A 12 28.347 22.567 28.194 1.00 0.00 C ATOM 181 C CYS A 12 29.359 22.656 29.344 1.00 0.00 C ATOM 182 O CYS A 12 30.183 21.746 29.482 1.00 0.00 O ATOM 183 CB CYS A 12 28.848 23.182 26.891 1.00 0.00 C ATOM 184 SG CYS A 12 27.657 23.019 25.533 1.00 0.00 S ATOM 0 H CYS A 12 26.912 24.084 28.153 1.00 0.00 H new ATOM 0 HA CYS A 12 28.219 21.497 28.029 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.065 24.238 27.053 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.785 22.704 26.606 1.00 0.00 H new ATOM 189 N ARG A 13 29.252 23.642 30.255 1.00 0.00 N ATOM 190 CA ARG A 13 30.017 23.647 31.511 1.00 0.00 C ATOM 191 C ARG A 13 29.758 22.398 32.362 1.00 0.00 C ATOM 192 O ARG A 13 30.682 21.898 32.996 1.00 0.00 O ATOM 193 CB ARG A 13 29.661 24.886 32.336 1.00 0.00 C ATOM 194 CG ARG A 13 29.779 26.235 31.628 1.00 0.00 C ATOM 195 CD ARG A 13 31.116 26.467 30.924 1.00 0.00 C ATOM 196 NE ARG A 13 31.039 27.716 30.160 1.00 0.00 N ATOM 197 CZ ARG A 13 30.928 27.852 28.856 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.919 26.868 28.012 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.792 29.025 28.330 1.00 0.00 N ATOM 0 H ARG A 13 28.638 24.449 30.141 1.00 0.00 H new ATOM 0 HA ARG A 13 31.072 23.657 31.236 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.636 24.776 32.692 1.00 0.00 H new ATOM 0 HB3 ARG A 13 30.303 24.906 33.216 1.00 0.00 H new ATOM 0 HG2 ARG A 13 28.977 26.317 30.894 1.00 0.00 H new ATOM 0 HG3 ARG A 13 29.625 27.029 32.359 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.923 26.521 31.655 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.343 25.632 30.261 1.00 0.00 H new ATOM 0 HE ARG A 13 31.076 28.579 30.702 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.002 25.908 28.347 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.829 27.054 27.013 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.770 29.852 28.927 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.706 29.123 27.318 1.00 0.00 H new ATOM 213 N SER A 14 28.549 21.832 32.304 1.00 0.00 N ATOM 214 CA SER A 14 28.209 20.561 32.963 1.00 0.00 C ATOM 215 C SER A 14 28.959 19.340 32.400 1.00 0.00 C ATOM 216 O SER A 14 29.048 18.318 33.080 1.00 0.00 O ATOM 217 CB SER A 14 26.700 20.320 32.897 1.00 0.00 C ATOM 218 OG SER A 14 26.009 21.369 33.554 1.00 0.00 O ATOM 0 H SER A 14 27.768 22.245 31.794 1.00 0.00 H new ATOM 0 HA SER A 14 28.533 20.666 33.998 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.379 20.258 31.857 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.456 19.365 33.363 1.00 0.00 H new ATOM 0 HG SER A 14 25.044 21.206 33.505 1.00 0.00 H new ATOM 224 N LEU A 15 29.517 19.430 31.184 1.00 0.00 N ATOM 225 CA LEU A 15 30.457 18.444 30.617 1.00 0.00 C ATOM 226 C LEU A 15 31.929 18.861 30.829 1.00 0.00 C ATOM 227 O LEU A 15 32.826 18.012 30.855 1.00 0.00 O ATOM 228 CB LEU A 15 30.225 18.288 29.103 1.00 0.00 C ATOM 229 CG LEU A 15 28.788 18.159 28.580 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.841 17.778 27.102 1.00 0.00 C ATOM 231 CD2 LEU A 15 27.950 17.115 29.316 1.00 0.00 C ATOM 0 H LEU A 15 29.325 20.206 30.551 1.00 0.00 H new ATOM 0 HA LEU A 15 30.271 17.504 31.136 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.679 19.148 28.610 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.775 17.406 28.775 1.00 0.00 H new ATOM 0 HG LEU A 15 28.308 19.124 28.745 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.827 17.682 26.714 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.371 18.551 26.546 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.364 16.828 26.990 1.00 0.00 H new ATOM 0 HD21 LEU A 15 26.948 17.085 28.887 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.418 16.136 29.215 1.00 0.00 H new ATOM 0 HD23 LEU A 15 27.885 17.379 30.372 1.00 0.00 H new ATOM 243 N GLY A 16 32.155 20.176 30.946 1.00 0.00 N ATOM 244 CA GLY A 16 33.451 20.845 31.063 1.00 0.00 C ATOM 245 C GLY A 16 33.990 21.456 29.759 1.00 0.00 C ATOM 246 O GLY A 16 35.214 21.526 29.612 1.00 0.00 O ATOM 0 H GLY A 16 31.383 20.843 30.962 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.368 21.635 31.809 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.180 20.127 31.438 1.00 0.00 H new ATOM 250 N LEU A 17 33.117 21.833 28.806 1.00 0.00 N ATOM 251 CA LEU A 17 33.473 22.374 27.474 1.00 0.00 C ATOM 252 C LEU A 17 32.679 23.649 27.097 1.00 0.00 C ATOM 253 O LEU A 17 31.781 24.105 27.811 1.00 0.00 O ATOM 254 CB LEU A 17 33.360 21.316 26.328 1.00 0.00 C ATOM 255 CG LEU A 17 32.963 19.875 26.667 1.00 0.00 C ATOM 256 CD1 LEU A 17 32.406 19.132 25.454 1.00 0.00 C ATOM 257 CD2 LEU A 17 34.137 19.045 27.185 1.00 0.00 C ATOM 0 H LEU A 17 32.108 21.768 28.944 1.00 0.00 H new ATOM 0 HA LEU A 17 34.522 22.652 27.572 1.00 0.00 H new ATOM 0 HB2 LEU A 17 32.636 21.693 25.606 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.325 21.278 25.822 1.00 0.00 H new ATOM 0 HG LEU A 17 32.204 19.977 27.442 1.00 0.00 H new ATOM 0 HD11 LEU A 17 32.138 18.115 25.742 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.521 19.650 25.085 1.00 0.00 H new ATOM 0 HD13 LEU A 17 33.161 19.100 24.669 1.00 0.00 H new ATOM 0 HD21 LEU A 17 33.797 18.034 27.409 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.918 19.006 26.426 1.00 0.00 H new ATOM 0 HD23 LEU A 17 34.535 19.503 28.091 1.00 0.00 H new ATOM 269 N LEU A 18 33.009 24.192 25.921 1.00 0.00 N ATOM 270 CA LEU A 18 32.271 25.250 25.215 1.00 0.00 C ATOM 271 C LEU A 18 30.999 24.711 24.549 1.00 0.00 C ATOM 272 O LEU A 18 30.857 23.505 24.348 1.00 0.00 O ATOM 273 CB LEU A 18 33.171 25.918 24.155 1.00 0.00 C ATOM 274 CG LEU A 18 34.101 26.998 24.726 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.105 27.418 23.653 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.347 28.251 25.174 1.00 0.00 C ATOM 0 H LEU A 18 33.838 23.893 25.408 1.00 0.00 H new ATOM 0 HA LEU A 18 31.974 25.990 25.959 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.775 25.152 23.669 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.541 26.364 23.385 1.00 0.00 H new ATOM 0 HG LEU A 18 34.593 26.563 25.596 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.767 28.185 24.055 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.694 26.553 23.348 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.571 27.816 22.790 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.055 28.980 25.569 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.819 28.682 24.323 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.629 27.986 25.950 1.00 0.00 H new ATOM 288 N GLY A 19 30.096 25.615 24.170 1.00 0.00 N ATOM 289 CA GLY A 19 28.874 25.299 23.417 1.00 0.00 C ATOM 290 C GLY A 19 28.673 26.147 22.159 1.00 0.00 C ATOM 291 O GLY A 19 28.948 27.350 22.172 1.00 0.00 O ATOM 0 H GLY A 19 30.192 26.609 24.380 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.899 24.247 23.132 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.013 25.432 24.072 1.00 0.00 H new ATOM 295 N LYS A 20 28.147 25.539 21.086 1.00 0.00 N ATOM 296 CA LYS A 20 27.764 26.182 19.810 1.00 0.00 C ATOM 297 C LYS A 20 26.471 25.581 19.256 1.00 0.00 C ATOM 298 O LYS A 20 26.192 24.404 19.472 1.00 0.00 O ATOM 299 CB LYS A 20 28.884 26.012 18.760 1.00 0.00 C ATOM 300 CG LYS A 20 30.125 26.834 19.116 1.00 0.00 C ATOM 301 CD LYS A 20 31.239 26.770 18.065 1.00 0.00 C ATOM 302 CE LYS A 20 32.386 27.655 18.565 1.00 0.00 C ATOM 303 NZ LYS A 20 33.519 27.715 17.615 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.966 24.535 21.079 1.00 0.00 H new ATOM 0 HA LYS A 20 27.607 27.241 20.013 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.155 24.959 18.684 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.514 26.317 17.781 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.831 27.874 19.256 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.519 26.483 20.070 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.578 25.743 17.926 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.876 27.120 17.098 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.011 28.663 18.741 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.741 27.275 19.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 34.265 28.326 18.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.898 26.758 17.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.191 28.103 16.708 1.00 0.00 H new ATOM 317 N CYS A 21 25.688 26.357 18.511 1.00 0.00 N ATOM 318 CA CYS A 21 24.573 25.807 17.744 1.00 0.00 C ATOM 319 C CYS A 21 25.076 25.152 16.445 1.00 0.00 C ATOM 320 O CYS A 21 25.782 25.786 15.658 1.00 0.00 O ATOM 321 CB CYS A 21 23.544 26.901 17.479 1.00 0.00 C ATOM 322 SG CYS A 21 22.189 26.410 16.394 1.00 0.00 S ATOM 0 H CYS A 21 25.804 27.366 18.422 1.00 0.00 H new ATOM 0 HA CYS A 21 24.085 25.022 18.322 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.129 27.229 18.432 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.051 27.760 17.039 1.00 0.00 H new ATOM 327 N ILE A 22 24.690 23.897 16.210 1.00 0.00 N ATOM 328 CA ILE A 22 25.005 23.089 15.027 1.00 0.00 C ATOM 329 C ILE A 22 23.711 22.415 14.554 1.00 0.00 C ATOM 330 O ILE A 22 23.054 21.698 15.316 1.00 0.00 O ATOM 331 CB ILE A 22 26.109 22.050 15.349 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.440 22.673 15.837 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.367 21.114 14.152 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.211 23.510 14.806 1.00 0.00 C ATOM 0 H ILE A 22 24.115 23.385 16.879 1.00 0.00 H new ATOM 0 HA ILE A 22 25.396 23.721 14.229 1.00 0.00 H new ATOM 0 HB ILE A 22 25.717 21.469 16.184 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.228 23.303 16.701 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.090 21.868 16.181 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.147 20.398 14.412 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.450 20.579 13.905 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.687 21.703 13.292 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.125 23.895 15.259 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.466 22.887 13.949 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.591 24.344 14.477 1.00 0.00 H new ATOM 346 N GLY A 23 23.318 22.641 13.303 1.00 0.00 N ATOM 347 CA GLY A 23 22.086 22.082 12.742 1.00 0.00 C ATOM 348 C GLY A 23 20.812 22.495 13.494 1.00 0.00 C ATOM 349 O GLY A 23 19.956 21.646 13.744 1.00 0.00 O ATOM 0 H GLY A 23 23.844 23.218 12.647 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.999 22.395 11.701 1.00 0.00 H new ATOM 0 HA3 GLY A 23 22.159 20.994 12.743 1.00 0.00 H new ATOM 353 N GLU A 24 20.682 23.778 13.851 1.00 0.00 N ATOM 354 CA GLU A 24 19.523 24.371 14.552 1.00 0.00 C ATOM 355 C GLU A 24 19.317 23.905 16.020 1.00 0.00 C ATOM 356 O GLU A 24 18.269 24.175 16.619 1.00 0.00 O ATOM 357 CB GLU A 24 18.233 24.248 13.701 1.00 0.00 C ATOM 358 CG GLU A 24 18.365 24.605 12.209 1.00 0.00 C ATOM 359 CD GLU A 24 18.628 26.091 11.947 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.776 26.939 12.319 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.653 26.443 11.326 1.00 0.00 O1- ATOM 0 H GLU A 24 21.409 24.466 13.654 1.00 0.00 H new ATOM 0 HA GLU A 24 19.768 25.428 14.658 1.00 0.00 H new ATOM 0 HB2 GLU A 24 17.869 23.223 13.777 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.470 24.891 14.141 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.177 24.021 11.776 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.451 24.311 11.693 1.00 0.00 H new ATOM 368 N GLU A 25 20.319 23.255 16.624 1.00 0.00 N ATOM 369 CA GLU A 25 20.342 22.738 18.007 1.00 0.00 C ATOM 370 C GLU A 25 21.703 22.975 18.682 1.00 0.00 C ATOM 371 O GLU A 25 22.727 23.080 18.017 1.00 0.00 O ATOM 372 CB GLU A 25 20.055 21.221 18.002 1.00 0.00 C ATOM 373 CG GLU A 25 18.574 20.863 18.179 1.00 0.00 C ATOM 374 CD GLU A 25 18.042 21.165 19.586 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.763 20.982 20.600 1.00 0.00 O ATOM 376 OE2 GLU A 25 16.869 21.598 19.693 1.00 0.00 O1- ATOM 0 H GLU A 25 21.192 23.061 16.134 1.00 0.00 H new ATOM 0 HA GLU A 25 19.576 23.274 18.568 1.00 0.00 H new ATOM 0 HB2 GLU A 25 20.410 20.798 17.062 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.629 20.751 18.800 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.984 21.416 17.448 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.435 19.803 17.965 1.00 0.00 H new ATOM 383 N CYS A 26 21.742 23.013 20.016 1.00 0.00 N ATOM 384 CA CYS A 26 22.989 23.053 20.783 1.00 0.00 C ATOM 385 C CYS A 26 23.836 21.773 20.619 1.00 0.00 C ATOM 386 O CYS A 26 23.307 20.656 20.693 1.00 0.00 O ATOM 387 CB CYS A 26 22.635 23.281 22.258 1.00 0.00 C ATOM 388 SG CYS A 26 24.034 23.287 23.412 1.00 0.00 S ATOM 0 H CYS A 26 20.904 23.017 20.598 1.00 0.00 H new ATOM 0 HA CYS A 26 23.603 23.868 20.401 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.113 24.234 22.344 1.00 0.00 H new ATOM 0 HB3 CYS A 26 21.935 22.505 22.569 1.00 0.00 H new ATOM 393 N LYS A 27 25.157 21.954 20.480 1.00 0.00 N ATOM 394 CA LYS A 27 26.223 20.939 20.512 1.00 0.00 C ATOM 395 C LYS A 27 27.391 21.480 21.351 1.00 0.00 C ATOM 396 O LYS A 27 27.862 22.597 21.125 1.00 0.00 O ATOM 397 CB LYS A 27 26.660 20.632 19.062 1.00 0.00 C ATOM 398 CG LYS A 27 27.761 19.559 18.924 1.00 0.00 C ATOM 399 CD LYS A 27 27.245 18.117 19.071 1.00 0.00 C ATOM 400 CE LYS A 27 26.585 17.599 17.786 1.00 0.00 C ATOM 401 NZ LYS A 27 27.582 17.140 16.787 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.539 22.888 20.330 1.00 0.00 H new ATOM 0 HA LYS A 27 25.872 20.013 20.967 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.786 20.309 18.496 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.014 21.555 18.602 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.240 19.666 17.951 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.527 19.739 19.678 1.00 0.00 H new ATOM 0 HD2 LYS A 27 28.074 17.463 19.340 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.526 18.073 19.889 1.00 0.00 H new ATOM 0 HE2 LYS A 27 25.914 16.776 18.031 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.974 18.389 17.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 27.090 16.799 15.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 28.207 17.931 16.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 28.149 16.368 17.192 1.00 0.00 H new ATOM 415 N CYS A 28 27.875 20.703 22.314 1.00 0.00 N ATOM 416 CA CYS A 28 29.055 21.061 23.103 1.00 0.00 C ATOM 417 C CYS A 28 30.351 20.614 22.418 1.00 0.00 C ATOM 418 O CYS A 28 30.384 19.582 21.744 1.00 0.00 O ATOM 419 CB CYS A 28 28.936 20.527 24.528 1.00 0.00 C ATOM 420 SG CYS A 28 27.414 21.014 25.365 1.00 0.00 S ATOM 0 H CYS A 28 27.462 19.807 22.572 1.00 0.00 H new ATOM 0 HA CYS A 28 29.102 22.148 23.167 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.994 19.439 24.504 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.788 20.879 25.110 1.00 0.00 H new ATOM 425 N VAL A 29 31.424 21.390 22.589 1.00 0.00 N ATOM 426 CA VAL A 29 32.677 21.241 21.841 1.00 0.00 C ATOM 427 C VAL A 29 33.925 21.473 22.695 1.00 0.00 C ATOM 428 O VAL A 29 34.037 22.459 23.431 1.00 0.00 O ATOM 429 CB VAL A 29 32.702 22.148 20.587 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.657 21.714 19.551 1.00 0.00 C ATOM 431 CG2 VAL A 29 32.492 23.642 20.877 1.00 0.00 C ATOM 0 H VAL A 29 31.448 22.154 23.264 1.00 0.00 H new ATOM 0 HA VAL A 29 32.705 20.199 21.521 1.00 0.00 H new ATOM 0 HB VAL A 29 33.711 22.023 20.195 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.706 22.375 18.686 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.859 20.690 19.237 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.662 21.768 19.993 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.525 24.202 19.942 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.523 23.787 21.354 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.280 23.998 21.541 1.00 0.00 H new ATOM 441 N TYR A 30 34.884 20.549 22.581 1.00 0.00 N ATOM 442 CA TYR A 30 36.248 20.715 23.096 1.00 0.00 C ATOM 443 C TYR A 30 36.983 21.830 22.337 1.00 0.00 C ATOM 444 O TYR A 30 36.966 21.830 21.086 1.00 0.00 O ATOM 445 CB TYR A 30 37.018 19.395 22.992 1.00 0.00 C ATOM 446 CG TYR A 30 36.852 18.443 24.159 1.00 0.00 C ATOM 447 CD1 TYR A 30 37.766 18.511 25.228 1.00 0.00 C ATOM 448 CD2 TYR A 30 35.850 17.453 24.155 1.00 0.00 C ATOM 449 CE1 TYR A 30 37.687 17.594 26.291 1.00 0.00 C ATOM 450 CE2 TYR A 30 35.761 16.538 25.226 1.00 0.00 C ATOM 451 CZ TYR A 30 36.678 16.610 26.298 1.00 0.00 C ATOM 452 OH TYR A 30 36.624 15.722 27.328 1.00 0.00 O ATOM 453 OXT TYR A 30 37.606 22.672 23.029 1.00 0.00 O1- ATOM 0 H TYR A 30 34.733 19.651 22.122 1.00 0.00 H new ATOM 0 HA TYR A 30 36.189 21.001 24.146 1.00 0.00 H new ATOM 0 HB2 TYR A 30 36.704 18.883 22.082 1.00 0.00 H new ATOM 0 HB3 TYR A 30 38.078 19.622 22.880 1.00 0.00 H new ATOM 0 HD1 TYR A 30 38.532 19.272 25.231 1.00 0.00 H new ATOM 0 HD2 TYR A 30 35.151 17.394 23.334 1.00 0.00 H new ATOM 0 HE1 TYR A 30 38.399 17.644 27.102 1.00 0.00 H new ATOM 0 HE2 TYR A 30 34.990 15.781 25.226 1.00 0.00 H new ATOM 0 HH TYR A 30 35.873 15.107 27.191 1.00 0.00 H new