USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 223 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 ASN : amide:sc= 0.675 K(o=0.67,f=-6.3!) 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 19.524 30.465 12.292 1.00 0.00 N ATOM 34 CA CYS A 3 20.305 31.525 12.935 1.00 0.00 C ATOM 35 C CYS A 3 20.393 32.793 12.057 1.00 0.00 C ATOM 36 O CYS A 3 20.045 32.767 10.869 1.00 0.00 O ATOM 37 CB CYS A 3 21.718 30.982 13.193 1.00 0.00 C ATOM 38 SG CYS A 3 22.741 30.853 11.699 1.00 0.00 S ATOM 0 HA CYS A 3 19.813 31.809 13.865 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.220 31.631 13.911 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.640 29.997 13.654 1.00 0.00 H new ATOM 43 N ASN A 4 20.898 33.897 12.613 1.00 0.00 N ATOM 44 CA ASN A 4 21.311 35.062 11.831 1.00 0.00 C ATOM 45 C ASN A 4 22.810 34.945 11.537 1.00 0.00 C ATOM 46 O ASN A 4 23.667 35.311 12.353 1.00 0.00 O ATOM 47 CB ASN A 4 20.977 36.357 12.562 1.00 0.00 C ATOM 48 CG ASN A 4 21.031 37.540 11.620 1.00 0.00 C ATOM 49 OD1 ASN A 4 22.038 38.215 11.483 1.00 0.00 O ATOM 50 ND2 ASN A 4 19.957 37.810 10.921 1.00 0.00 N ATOM 0 H ASN A 4 21.032 34.007 13.618 1.00 0.00 H new ATOM 0 HA ASN A 4 20.764 35.089 10.888 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.983 36.284 13.003 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.679 36.508 13.382 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.961 38.587 10.260 1.00 0.00 H new ATOM 0 HD22 ASN A 4 19.117 37.244 11.038 1.00 0.00 H new ATOM 57 N LEU A 5 23.122 34.397 10.368 1.00 0.00 N ATOM 58 CA LEU A 5 24.493 34.168 9.931 1.00 0.00 C ATOM 59 C LEU A 5 25.266 35.486 9.787 1.00 0.00 C ATOM 60 O LEU A 5 26.438 35.523 10.148 1.00 0.00 O ATOM 61 CB LEU A 5 24.473 33.331 8.645 1.00 0.00 C ATOM 62 CG LEU A 5 25.859 32.916 8.124 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.623 32.049 9.126 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.690 32.104 6.841 1.00 0.00 C ATOM 0 H LEU A 5 22.422 34.096 9.690 1.00 0.00 H new ATOM 0 HA LEU A 5 25.034 33.603 10.690 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.883 32.432 8.823 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.963 33.899 7.867 1.00 0.00 H new ATOM 0 HG LEU A 5 26.425 33.832 7.954 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.595 31.783 8.710 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.765 32.604 10.053 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.055 31.141 9.329 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.670 31.807 6.467 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.096 31.214 7.049 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.184 32.711 6.090 1.00 0.00 H new ATOM 76 N ARG A 6 24.612 36.593 9.400 1.00 0.00 N ATOM 77 CA ARG A 6 25.235 37.928 9.401 1.00 0.00 C ATOM 78 C ARG A 6 25.700 38.366 10.792 1.00 0.00 C ATOM 79 O ARG A 6 26.845 38.811 10.917 1.00 0.00 O ATOM 80 CB ARG A 6 24.287 38.984 8.817 1.00 0.00 C ATOM 81 CG ARG A 6 24.087 38.868 7.300 1.00 0.00 C ATOM 82 CD ARG A 6 23.551 40.193 6.732 1.00 0.00 C ATOM 83 NE ARG A 6 24.586 41.245 6.745 1.00 0.00 N ATOM 84 CZ ARG A 6 25.597 41.364 5.906 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.771 40.589 4.878 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.498 42.275 6.098 1.00 0.00 N ATOM 0 H ARG A 6 23.644 36.589 9.080 1.00 0.00 H new ATOM 0 HA ARG A 6 26.119 37.846 8.768 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.318 38.900 9.309 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.677 39.975 9.048 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.032 38.614 6.820 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.389 38.060 7.079 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.201 40.038 5.711 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.691 40.520 7.317 1.00 0.00 H new ATOM 0 HE ARG A 6 24.512 41.952 7.477 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.106 39.840 4.685 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.573 40.729 4.263 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.427 42.902 6.899 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.279 42.365 5.448 1.00 0.00 H new ATOM 100 N ARG A 7 24.874 38.219 11.842 1.00 0.00 N ATOM 101 CA ARG A 7 25.294 38.521 13.226 1.00 0.00 C ATOM 102 C ARG A 7 26.321 37.526 13.764 1.00 0.00 C ATOM 103 O ARG A 7 27.208 37.938 14.504 1.00 0.00 O ATOM 104 CB ARG A 7 24.083 38.664 14.172 1.00 0.00 C ATOM 105 CG ARG A 7 23.735 40.148 14.377 1.00 0.00 C ATOM 106 CD ARG A 7 22.493 40.355 15.253 1.00 0.00 C ATOM 107 NE ARG A 7 21.252 40.346 14.456 1.00 0.00 N ATOM 108 CZ ARG A 7 20.306 39.426 14.418 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.360 38.307 15.084 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.265 39.630 13.672 1.00 0.00 N ATOM 0 H ARG A 7 23.911 37.893 11.761 1.00 0.00 H new ATOM 0 HA ARG A 7 25.797 39.488 13.190 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.224 38.137 13.756 1.00 0.00 H new ATOM 0 HB3 ARG A 7 24.307 38.200 15.133 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.584 40.655 14.834 1.00 0.00 H new ATOM 0 HG3 ARG A 7 23.570 40.615 13.406 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.446 39.570 16.008 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.577 41.303 15.784 1.00 0.00 H new ATOM 0 HE ARG A 7 21.105 41.157 13.855 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.166 38.104 15.676 1.00 0.00 H new ATOM 0 HH12 ARG A 7 19.596 37.634 15.014 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.188 40.489 13.128 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.523 38.931 13.629 1.00 0.00 H new ATOM 124 N CYS A 8 26.284 36.264 13.335 1.00 0.00 N ATOM 125 CA CYS A 8 27.334 35.302 13.675 1.00 0.00 C ATOM 126 C CYS A 8 28.687 35.664 13.025 1.00 0.00 C ATOM 127 O CYS A 8 29.715 35.719 13.695 1.00 0.00 O ATOM 128 CB CYS A 8 26.861 33.893 13.301 1.00 0.00 C ATOM 129 SG CYS A 8 28.019 32.592 13.784 1.00 0.00 S ATOM 0 H CYS A 8 25.539 35.884 12.752 1.00 0.00 H new ATOM 0 HA CYS A 8 27.513 35.335 14.750 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.897 33.704 13.774 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.702 33.846 12.224 1.00 0.00 H new ATOM 134 N GLU A 9 28.692 36.024 11.739 1.00 0.00 N ATOM 135 CA GLU A 9 29.880 36.518 11.030 1.00 0.00 C ATOM 136 C GLU A 9 30.437 37.802 11.668 1.00 0.00 C ATOM 137 O GLU A 9 31.654 37.932 11.801 1.00 0.00 O ATOM 138 CB GLU A 9 29.549 36.735 9.541 1.00 0.00 C ATOM 139 CG GLU A 9 29.392 35.406 8.778 1.00 0.00 C ATOM 140 CD GLU A 9 28.803 35.562 7.366 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.157 34.748 6.481 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.001 36.486 7.089 1.00 0.00 O1- ATOM 0 H GLU A 9 27.860 35.981 11.151 1.00 0.00 H new ATOM 0 HA GLU A 9 30.662 35.763 11.112 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.628 37.311 9.456 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.339 37.326 9.078 1.00 0.00 H new ATOM 0 HG2 GLU A 9 30.367 34.925 8.703 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.751 34.740 9.356 1.00 0.00 H new ATOM 149 N LEU A 10 29.570 38.705 12.139 1.00 0.00 N ATOM 150 CA LEU A 10 29.947 39.891 12.912 1.00 0.00 C ATOM 151 C LEU A 10 30.524 39.533 14.294 1.00 0.00 C ATOM 152 O LEU A 10 31.536 40.097 14.708 1.00 0.00 O ATOM 153 CB LEU A 10 28.709 40.801 13.010 1.00 0.00 C ATOM 154 CG LEU A 10 28.873 42.045 13.897 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.965 42.982 13.388 1.00 0.00 C ATOM 156 CD2 LEU A 10 27.553 42.810 13.933 1.00 0.00 C ATOM 0 H LEU A 10 28.564 38.629 11.989 1.00 0.00 H new ATOM 0 HA LEU A 10 30.753 40.420 12.403 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.437 41.125 12.005 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.875 40.211 13.391 1.00 0.00 H new ATOM 0 HG LEU A 10 29.160 41.703 14.891 1.00 0.00 H new ATOM 0 HD11 LEU A 10 30.041 43.845 14.049 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.918 42.454 13.370 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.717 43.317 12.381 1.00 0.00 H new ATOM 0 HD21 LEU A 10 27.662 43.694 14.561 1.00 0.00 H new ATOM 0 HD22 LEU A 10 27.281 43.114 12.922 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.772 42.169 14.342 1.00 0.00 H new ATOM 168 N SER A 11 29.935 38.562 14.994 1.00 0.00 N ATOM 169 CA SER A 11 30.434 38.055 16.282 1.00 0.00 C ATOM 170 C SER A 11 31.861 37.498 16.163 1.00 0.00 C ATOM 171 O SER A 11 32.688 37.714 17.053 1.00 0.00 O ATOM 172 CB SER A 11 29.475 36.985 16.824 1.00 0.00 C ATOM 173 OG SER A 11 29.864 36.564 18.118 1.00 0.00 O ATOM 0 H SER A 11 29.084 38.096 14.680 1.00 0.00 H new ATOM 0 HA SER A 11 30.475 38.889 16.982 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.461 37.383 16.857 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.460 36.130 16.149 1.00 0.00 H new ATOM 0 HG SER A 11 29.238 35.884 18.443 1.00 0.00 H new ATOM 179 N CYS A 12 32.194 36.863 15.035 1.00 0.00 N ATOM 180 CA CYS A 12 33.535 36.345 14.761 1.00 0.00 C ATOM 181 C CYS A 12 34.484 37.385 14.148 1.00 0.00 C ATOM 182 O CYS A 12 35.698 37.259 14.303 1.00 0.00 O ATOM 183 CB CYS A 12 33.428 35.126 13.852 1.00 0.00 C ATOM 184 SG CYS A 12 32.302 33.849 14.465 1.00 0.00 S ATOM 0 H CYS A 12 31.531 36.693 14.279 1.00 0.00 H new ATOM 0 HA CYS A 12 33.973 36.070 15.721 1.00 0.00 H new ATOM 0 HB2 CYS A 12 33.093 35.449 12.866 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.420 34.692 13.725 1.00 0.00 H new ATOM 189 N ARG A 13 33.961 38.446 13.515 1.00 0.00 N ATOM 190 CA ARG A 13 34.759 39.580 12.994 1.00 0.00 C ATOM 191 C ARG A 13 35.570 40.267 14.103 1.00 0.00 C ATOM 192 O ARG A 13 36.668 40.748 13.835 1.00 0.00 O ATOM 193 CB ARG A 13 33.823 40.565 12.267 1.00 0.00 C ATOM 194 CG ARG A 13 34.485 41.771 11.586 1.00 0.00 C ATOM 195 CD ARG A 13 35.493 41.446 10.475 1.00 0.00 C ATOM 196 NE ARG A 13 35.872 42.677 9.751 1.00 0.00 N ATOM 197 CZ ARG A 13 35.179 43.306 8.817 1.00 0.00 C ATOM 198 NH1 ARG A 13 34.111 42.823 8.252 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 35.564 44.474 8.420 1.00 0.00 N ATOM 0 H ARG A 13 32.960 38.547 13.346 1.00 0.00 H new ATOM 0 HA ARG A 13 35.491 39.200 12.281 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.267 40.011 11.511 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.096 40.938 12.988 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.701 42.401 11.165 1.00 0.00 H new ATOM 0 HG3 ARG A 13 34.993 42.361 12.349 1.00 0.00 H new ATOM 0 HD2 ARG A 13 36.380 40.981 10.904 1.00 0.00 H new ATOM 0 HD3 ARG A 13 35.060 40.726 9.781 1.00 0.00 H new ATOM 0 HE ARG A 13 36.771 43.089 10.000 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.761 41.905 8.524 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.624 43.363 7.537 1.00 0.00 H new ATOM 0 HH21 ARG A 13 36.396 44.902 8.827 1.00 0.00 H new ATOM 0 HH22 ARG A 13 35.036 44.967 7.700 1.00 0.00 H new ATOM 213 N SER A 14 35.091 40.218 15.349 1.00 0.00 N ATOM 214 CA SER A 14 35.827 40.626 16.558 1.00 0.00 C ATOM 215 C SER A 14 37.103 39.792 16.811 1.00 0.00 C ATOM 216 O SER A 14 38.144 40.340 17.181 1.00 0.00 O ATOM 217 CB SER A 14 34.866 40.530 17.750 1.00 0.00 C ATOM 218 OG SER A 14 35.508 40.852 18.962 1.00 0.00 O ATOM 0 H SER A 14 34.150 39.883 15.555 1.00 0.00 H new ATOM 0 HA SER A 14 36.176 41.649 16.418 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.024 41.204 17.594 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.460 39.520 17.810 1.00 0.00 H new ATOM 0 HG SER A 14 34.867 40.782 19.700 1.00 0.00 H new ATOM 224 N LEU A 15 37.058 38.481 16.537 1.00 0.00 N ATOM 225 CA LEU A 15 38.203 37.553 16.587 1.00 0.00 C ATOM 226 C LEU A 15 39.095 37.605 15.329 1.00 0.00 C ATOM 227 O LEU A 15 40.196 37.047 15.337 1.00 0.00 O ATOM 228 CB LEU A 15 37.681 36.109 16.752 1.00 0.00 C ATOM 229 CG LEU A 15 36.768 35.847 17.959 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.306 34.390 17.933 1.00 0.00 C ATOM 231 CD2 LEU A 15 37.473 36.103 19.291 1.00 0.00 C ATOM 0 H LEU A 15 36.192 38.017 16.264 1.00 0.00 H new ATOM 0 HA LEU A 15 38.815 37.863 17.434 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.138 35.837 15.847 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.540 35.441 16.822 1.00 0.00 H new ATOM 0 HG LEU A 15 35.926 36.535 17.882 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.657 34.199 18.788 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.757 34.199 17.011 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.174 33.732 17.982 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.784 35.903 20.112 1.00 0.00 H new ATOM 0 HD22 LEU A 15 38.339 35.447 19.376 1.00 0.00 H new ATOM 0 HD23 LEU A 15 37.799 37.142 19.336 1.00 0.00 H new ATOM 243 N GLY A 16 38.596 38.215 14.248 1.00 0.00 N ATOM 244 CA GLY A 16 39.178 38.203 12.902 1.00 0.00 C ATOM 245 C GLY A 16 38.717 37.040 12.005 1.00 0.00 C ATOM 246 O GLY A 16 39.295 36.848 10.933 1.00 0.00 O ATOM 0 H GLY A 16 37.733 38.757 14.291 1.00 0.00 H new ATOM 0 HA2 GLY A 16 38.932 39.143 12.408 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.264 38.165 12.992 1.00 0.00 H new ATOM 250 N LEU A 17 37.719 36.245 12.419 1.00 0.00 N ATOM 251 CA LEU A 17 37.217 35.077 11.664 1.00 0.00 C ATOM 252 C LEU A 17 35.865 35.347 10.999 1.00 0.00 C ATOM 253 O LEU A 17 35.198 36.360 11.226 1.00 0.00 O ATOM 254 CB LEU A 17 37.095 33.811 12.547 1.00 0.00 C ATOM 255 CG LEU A 17 38.151 33.602 13.630 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.991 32.293 14.403 1.00 0.00 C ATOM 257 CD2 LEU A 17 39.594 33.638 13.115 1.00 0.00 C ATOM 0 H LEU A 17 37.228 36.394 13.300 1.00 0.00 H new ATOM 0 HA LEU A 17 37.963 34.899 10.889 1.00 0.00 H new ATOM 0 HB2 LEU A 17 36.118 33.830 13.029 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.109 32.941 11.891 1.00 0.00 H new ATOM 0 HG LEU A 17 37.974 34.452 14.289 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.777 32.216 15.154 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.018 32.277 14.893 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.064 31.452 13.713 1.00 0.00 H new ATOM 0 HD21 LEU A 17 40.281 33.482 13.947 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.736 32.851 12.374 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.793 34.607 12.657 1.00 0.00 H new ATOM 269 N LEU A 18 35.450 34.373 10.198 1.00 0.00 N ATOM 270 CA LEU A 18 34.083 34.253 9.685 1.00 0.00 C ATOM 271 C LEU A 18 33.262 33.411 10.681 1.00 0.00 C ATOM 272 O LEU A 18 33.823 32.757 11.566 1.00 0.00 O ATOM 273 CB LEU A 18 34.097 33.660 8.257 1.00 0.00 C ATOM 274 CG LEU A 18 34.222 34.675 7.101 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.958 35.526 6.952 1.00 0.00 C ATOM 276 CD2 LEU A 18 35.430 35.606 7.227 1.00 0.00 C ATOM 0 H LEU A 18 36.066 33.626 9.877 1.00 0.00 H new ATOM 0 HA LEU A 18 33.610 35.232 9.601 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.926 32.956 8.186 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.180 33.088 8.114 1.00 0.00 H new ATOM 0 HG LEU A 18 34.364 34.061 6.212 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.087 36.227 6.128 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.105 34.878 6.748 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.781 36.079 7.875 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.452 36.291 6.379 1.00 0.00 H new ATOM 0 HD22 LEU A 18 35.354 36.177 8.153 1.00 0.00 H new ATOM 0 HD23 LEU A 18 36.345 35.015 7.239 1.00 0.00 H new ATOM 288 N GLY A 19 31.935 33.444 10.539 1.00 0.00 N ATOM 289 CA GLY A 19 30.985 32.682 11.358 1.00 0.00 C ATOM 290 C GLY A 19 30.208 31.639 10.551 1.00 0.00 C ATOM 291 O GLY A 19 30.048 31.795 9.337 1.00 0.00 O ATOM 0 H GLY A 19 31.477 34.018 9.831 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.525 32.183 12.163 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.281 33.371 11.825 1.00 0.00 H new ATOM 295 N LYS A 20 29.736 30.589 11.236 1.00 0.00 N ATOM 296 CA LYS A 20 28.899 29.472 10.751 1.00 0.00 C ATOM 297 C LYS A 20 27.947 29.010 11.861 1.00 0.00 C ATOM 298 O LYS A 20 28.189 29.298 13.031 1.00 0.00 O ATOM 299 CB LYS A 20 29.777 28.282 10.300 1.00 0.00 C ATOM 300 CG LYS A 20 30.690 28.548 9.093 1.00 0.00 C ATOM 301 CD LYS A 20 29.921 28.892 7.807 1.00 0.00 C ATOM 302 CE LYS A 20 30.921 29.133 6.669 1.00 0.00 C ATOM 303 NZ LYS A 20 30.270 29.739 5.487 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.945 30.486 12.229 1.00 0.00 H new ATOM 0 HA LYS A 20 28.322 29.826 9.897 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.398 27.973 11.141 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.124 27.443 10.061 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.366 29.368 9.333 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.307 27.668 8.913 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.244 28.079 7.546 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.308 29.780 7.962 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.720 29.786 7.019 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.384 28.188 6.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.977 29.887 4.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.524 29.104 5.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.850 30.653 5.752 1.00 0.00 H new ATOM 317 N CYS A 21 26.885 28.279 11.522 1.00 0.00 N ATOM 318 CA CYS A 21 25.885 27.804 12.482 1.00 0.00 C ATOM 319 C CYS A 21 25.793 26.268 12.548 1.00 0.00 C ATOM 320 O CYS A 21 25.690 25.594 11.521 1.00 0.00 O ATOM 321 CB CYS A 21 24.542 28.461 12.164 1.00 0.00 C ATOM 322 SG CYS A 21 24.565 30.264 12.368 1.00 0.00 S ATOM 0 H CYS A 21 26.691 27.996 10.561 1.00 0.00 H new ATOM 0 HA CYS A 21 26.197 28.101 13.483 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.261 28.221 11.139 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.775 28.038 12.812 1.00 0.00 H new ATOM 327 N ILE A 22 25.793 25.722 13.769 1.00 0.00 N ATOM 328 CA ILE A 22 25.686 24.292 14.092 1.00 0.00 C ATOM 329 C ILE A 22 24.467 24.088 15.004 1.00 0.00 C ATOM 330 O ILE A 22 24.427 24.632 16.108 1.00 0.00 O ATOM 331 CB ILE A 22 26.968 23.773 14.792 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.311 24.232 14.179 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.914 22.240 14.899 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.593 23.794 12.739 1.00 0.00 C ATOM 0 H ILE A 22 25.872 26.298 14.607 1.00 0.00 H new ATOM 0 HA ILE A 22 25.567 23.726 13.168 1.00 0.00 H new ATOM 0 HB ILE A 22 26.960 24.236 15.779 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.349 25.321 14.217 1.00 0.00 H new ATOM 0 HG13 ILE A 22 29.118 23.863 14.812 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.816 21.878 15.391 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.040 21.946 15.481 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.847 21.808 13.901 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.564 24.178 12.425 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.599 22.705 12.684 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.818 24.186 12.081 1.00 0.00 H new ATOM 346 N GLY A 23 23.451 23.337 14.579 1.00 0.00 N ATOM 347 CA GLY A 23 22.201 23.168 15.336 1.00 0.00 C ATOM 348 C GLY A 23 21.510 24.503 15.653 1.00 0.00 C ATOM 349 O GLY A 23 21.034 24.701 16.767 1.00 0.00 O ATOM 0 H GLY A 23 23.467 22.825 13.697 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.519 22.538 14.765 1.00 0.00 H new ATOM 0 HA3 GLY A 23 22.414 22.645 16.268 1.00 0.00 H new ATOM 353 N GLU A 24 21.539 25.443 14.700 1.00 0.00 N ATOM 354 CA GLU A 24 21.135 26.856 14.828 1.00 0.00 C ATOM 355 C GLU A 24 21.986 27.720 15.789 1.00 0.00 C ATOM 356 O GLU A 24 21.681 28.901 15.963 1.00 0.00 O ATOM 357 CB GLU A 24 19.615 26.984 15.086 1.00 0.00 C ATOM 358 CG GLU A 24 18.762 26.971 13.812 1.00 0.00 C ATOM 359 CD GLU A 24 18.841 25.673 13.000 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.703 25.560 12.092 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.992 24.779 13.230 1.00 0.00 O1- ATOM 0 H GLU A 24 21.865 25.227 13.758 1.00 0.00 H new ATOM 0 HA GLU A 24 21.355 27.296 13.855 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.297 26.166 15.732 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.426 27.911 15.628 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.722 27.149 14.086 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.071 27.801 13.176 1.00 0.00 H new ATOM 368 N LYS A 25 23.069 27.190 16.378 1.00 0.00 N ATOM 369 CA LYS A 25 23.981 27.922 17.281 1.00 0.00 C ATOM 370 C LYS A 25 25.243 28.411 16.573 1.00 0.00 C ATOM 371 O LYS A 25 25.855 27.667 15.812 1.00 0.00 O ATOM 372 CB LYS A 25 24.346 27.050 18.495 1.00 0.00 C ATOM 373 CG LYS A 25 23.124 26.533 19.271 1.00 0.00 C ATOM 374 CD LYS A 25 22.196 27.680 19.706 1.00 0.00 C ATOM 375 CE LYS A 25 21.199 27.249 20.780 1.00 0.00 C ATOM 376 NZ LYS A 25 20.335 28.381 21.181 1.00 0.00 N1+ ATOM 0 H LYS A 25 23.344 26.218 16.239 1.00 0.00 H new ATOM 0 HA LYS A 25 23.448 28.809 17.623 1.00 0.00 H new ATOM 0 HB2 LYS A 25 24.937 26.199 18.156 1.00 0.00 H new ATOM 0 HB3 LYS A 25 24.977 27.628 19.170 1.00 0.00 H new ATOM 0 HG2 LYS A 25 22.568 25.832 18.648 1.00 0.00 H new ATOM 0 HG3 LYS A 25 23.458 25.983 20.150 1.00 0.00 H new ATOM 0 HD2 LYS A 25 22.798 28.507 20.084 1.00 0.00 H new ATOM 0 HD3 LYS A 25 21.652 28.052 18.838 1.00 0.00 H new ATOM 0 HE2 LYS A 25 20.584 26.432 20.404 1.00 0.00 H new ATOM 0 HE3 LYS A 25 21.736 26.870 21.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.666 28.065 21.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 20.924 29.150 21.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.807 28.725 20.353 1.00 0.00 H new ATOM 390 N CYS A 26 25.639 29.653 16.831 1.00 0.00 N ATOM 391 CA CYS A 26 26.789 30.292 16.183 1.00 0.00 C ATOM 392 C CYS A 26 28.159 29.747 16.644 1.00 0.00 C ATOM 393 O CYS A 26 28.403 29.527 17.835 1.00 0.00 O ATOM 394 CB CYS A 26 26.696 31.808 16.420 1.00 0.00 C ATOM 395 SG CYS A 26 28.107 32.774 15.813 1.00 0.00 S ATOM 0 H CYS A 26 25.167 30.256 17.505 1.00 0.00 H new ATOM 0 HA CYS A 26 26.739 30.057 15.120 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.790 32.179 15.942 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.588 31.986 17.490 1.00 0.00 H new ATOM 400 N GLU A 27 29.095 29.610 15.702 1.00 0.00 N ATOM 401 CA GLU A 27 30.519 29.347 15.930 1.00 0.00 C ATOM 402 C GLU A 27 31.403 30.036 14.878 1.00 0.00 C ATOM 403 O GLU A 27 30.921 30.487 13.839 1.00 0.00 O ATOM 404 CB GLU A 27 30.789 27.838 16.020 1.00 0.00 C ATOM 405 CG GLU A 27 30.896 27.096 14.675 1.00 0.00 C ATOM 406 CD GLU A 27 31.555 25.724 14.839 1.00 0.00 C ATOM 407 OE1 GLU A 27 31.545 25.160 15.966 1.00 0.00 O ATOM 408 OE2 GLU A 27 32.120 25.207 13.842 1.00 0.00 O1- ATOM 0 H GLU A 27 28.870 29.683 14.710 1.00 0.00 H new ATOM 0 HA GLU A 27 30.790 29.784 16.891 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.716 27.686 16.572 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.991 27.379 16.604 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.901 26.974 14.246 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.474 27.696 13.973 1.00 0.00 H new ATOM 415 N CYS A 28 32.711 30.093 15.132 1.00 0.00 N ATOM 416 CA CYS A 28 33.685 30.762 14.265 1.00 0.00 C ATOM 417 C CYS A 28 34.637 29.774 13.561 1.00 0.00 C ATOM 418 O CYS A 28 34.739 28.605 13.954 1.00 0.00 O ATOM 419 CB CYS A 28 34.420 31.823 15.088 1.00 0.00 C ATOM 420 SG CYS A 28 33.343 32.978 15.975 1.00 0.00 S ATOM 0 H CYS A 28 33.131 29.669 15.959 1.00 0.00 H new ATOM 0 HA CYS A 28 33.158 31.253 13.447 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.064 31.321 15.810 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.070 32.392 14.423 1.00 0.00 H new ATOM 425 N VAL A 29 35.351 30.234 12.524 1.00 0.00 N ATOM 426 CA VAL A 29 36.174 29.365 11.654 1.00 0.00 C ATOM 427 C VAL A 29 37.641 29.819 11.551 1.00 0.00 C ATOM 428 O VAL A 29 37.905 30.893 11.012 1.00 0.00 O ATOM 429 CB VAL A 29 35.559 29.197 10.249 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.365 28.234 10.287 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.108 30.501 9.578 1.00 0.00 C ATOM 0 H VAL A 29 35.378 31.219 12.260 1.00 0.00 H new ATOM 0 HA VAL A 29 36.176 28.392 12.144 1.00 0.00 H new ATOM 0 HB VAL A 29 36.374 28.796 9.646 1.00 0.00 H new ATOM 0 HG11 VAL A 29 33.948 28.132 9.285 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.695 27.259 10.644 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.602 28.627 10.959 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.690 30.279 8.596 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.350 30.984 10.194 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.963 31.167 9.466 1.00 0.00 H new ATOM 441 N PRO A 30 38.636 29.029 12.003 1.00 0.00 N ATOM 442 CA PRO A 30 40.063 29.397 11.980 1.00 0.00 C ATOM 443 C PRO A 30 40.723 29.285 10.582 1.00 0.00 C ATOM 444 O PRO A 30 41.915 28.985 10.456 1.00 0.00 O ATOM 445 CB PRO A 30 40.696 28.499 13.052 1.00 0.00 C ATOM 446 CG PRO A 30 39.884 27.216 12.922 1.00 0.00 C ATOM 447 CD PRO A 30 38.474 27.739 12.663 1.00 0.00 C ATOM 0 HA PRO A 30 40.215 30.454 12.199 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.757 28.330 12.866 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.612 28.934 14.048 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.241 26.591 12.103 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.932 26.612 13.828 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.911 27.048 12.035 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.920 27.845 13.596 1.00 0.00 H new ATOM 455 N TYR A 31 39.927 29.496 9.532 1.00 0.00 N ATOM 456 CA TYR A 31 40.272 29.463 8.104 1.00 0.00 C ATOM 457 C TYR A 31 41.002 30.735 7.659 1.00 0.00 C ATOM 458 O TYR A 31 40.562 31.835 8.069 1.00 0.00 O ATOM 459 CB TYR A 31 38.981 29.308 7.283 1.00 0.00 C ATOM 460 CG TYR A 31 38.066 28.118 7.538 1.00 0.00 C ATOM 461 CD1 TYR A 31 38.438 27.014 8.335 1.00 0.00 C ATOM 462 CD2 TYR A 31 36.789 28.138 6.946 1.00 0.00 C ATOM 463 CE1 TYR A 31 37.522 25.970 8.575 1.00 0.00 C ATOM 464 CE2 TYR A 31 35.877 27.090 7.169 1.00 0.00 C ATOM 465 CZ TYR A 31 36.232 26.012 8.002 1.00 0.00 C ATOM 466 OH TYR A 31 35.325 25.026 8.233 1.00 0.00 O ATOM 467 OXT TYR A 31 41.957 30.634 6.856 1.00 0.00 O1- ATOM 0 H TYR A 31 38.940 29.713 9.667 1.00 0.00 H new ATOM 0 HA TYR A 31 40.943 28.620 7.938 1.00 0.00 H new ATOM 0 HB2 TYR A 31 38.390 30.212 7.431 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.265 29.282 6.231 1.00 0.00 H new ATOM 0 HD1 TYR A 31 39.429 26.969 8.763 1.00 0.00 H new ATOM 0 HD2 TYR A 31 36.506 28.967 6.314 1.00 0.00 H new ATOM 0 HE1 TYR A 31 37.807 25.136 9.199 1.00 0.00 H new ATOM 0 HE2 TYR A 31 34.904 27.113 6.701 1.00 0.00 H new ATOM 0 HH TYR A 31 34.493 25.228 7.756 1.00 0.00 H new