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= 0.018 K(o=0.018,f=-0.58) 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 18.137 29.430 18.201 1.00 0.00 N ATOM 34 CA CYS A 3 18.725 28.592 19.240 1.00 0.00 C ATOM 35 C CYS A 3 19.270 29.397 20.437 1.00 0.00 C ATOM 36 O CYS A 3 19.966 30.409 20.288 1.00 0.00 O ATOM 37 CB CYS A 3 19.793 27.693 18.602 1.00 0.00 C ATOM 38 SG CYS A 3 21.058 28.573 17.641 1.00 0.00 S ATOM 0 HA CYS A 3 17.939 27.970 19.668 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.286 27.124 19.390 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.299 26.972 17.951 1.00 0.00 H new ATOM 43 N ASN A 4 18.966 28.907 21.645 1.00 0.00 N ATOM 44 CA ASN A 4 19.298 29.499 22.937 1.00 0.00 C ATOM 45 C ASN A 4 20.791 29.287 23.280 1.00 0.00 C ATOM 46 O ASN A 4 21.131 28.510 24.179 1.00 0.00 O ATOM 47 CB ASN A 4 18.342 28.923 24.017 1.00 0.00 C ATOM 48 CG ASN A 4 16.890 28.794 23.575 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.496 27.832 22.927 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.042 29.736 23.897 1.00 0.00 N ATOM 0 H ASN A 4 18.450 28.033 21.747 1.00 0.00 H new ATOM 0 HA ASN A 4 19.153 30.579 22.899 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.705 27.940 24.318 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.384 29.562 24.899 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.066 29.664 23.609 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.356 30.543 24.436 1.00 0.00 H new ATOM 57 N LEU A 5 21.716 29.917 22.545 1.00 0.00 N ATOM 58 CA LEU A 5 23.162 29.684 22.687 1.00 0.00 C ATOM 59 C LEU A 5 23.686 29.959 24.109 1.00 0.00 C ATOM 60 O LEU A 5 24.489 29.186 24.634 1.00 0.00 O ATOM 61 CB LEU A 5 23.917 30.502 21.621 1.00 0.00 C ATOM 62 CG LEU A 5 25.452 30.329 21.649 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.887 28.874 21.443 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.087 31.170 20.541 1.00 0.00 C ATOM 0 H LEU A 5 21.483 30.607 21.831 1.00 0.00 H new ATOM 0 HA LEU A 5 23.349 28.623 22.522 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.550 30.217 20.635 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.680 31.557 21.756 1.00 0.00 H new ATOM 0 HG LEU A 5 25.783 30.652 22.636 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.975 28.812 21.472 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.467 28.253 22.234 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.529 28.521 20.476 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.170 31.045 20.564 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.705 30.845 19.573 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.840 32.220 20.694 1.00 0.00 H new ATOM 76 N ARG A 6 23.172 30.993 24.781 1.00 0.00 N ATOM 77 CA ARG A 6 23.543 31.352 26.163 1.00 0.00 C ATOM 78 C ARG A 6 23.145 30.286 27.191 1.00 0.00 C ATOM 79 O ARG A 6 23.735 30.233 28.271 1.00 0.00 O ATOM 80 CB ARG A 6 22.939 32.708 26.529 1.00 0.00 C ATOM 81 CG ARG A 6 23.483 33.806 25.603 1.00 0.00 C ATOM 82 CD ARG A 6 22.912 35.157 26.008 1.00 0.00 C ATOM 83 NE ARG A 6 23.431 35.596 27.311 1.00 0.00 N ATOM 84 CZ ARG A 6 22.942 36.521 28.109 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.852 37.190 27.876 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.555 36.786 29.218 1.00 0.00 N ATOM 0 H ARG A 6 22.474 31.618 24.378 1.00 0.00 H new ATOM 0 HA ARG A 6 24.631 31.414 26.195 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.853 32.662 26.450 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.173 32.949 27.566 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.571 33.831 25.655 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.219 33.585 24.569 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.159 35.899 25.249 1.00 0.00 H new ATOM 0 HD3 ARG A 6 21.825 35.095 26.051 1.00 0.00 H new ATOM 0 HE ARG A 6 24.275 35.125 27.637 1.00 0.00 H new ATOM 0 HH11 ARG A 6 21.315 37.011 27.027 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.533 37.894 28.542 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.406 36.280 29.464 1.00 0.00 H new ATOM 0 HH22 ARG A 6 23.187 37.501 29.846 1.00 0.00 H new ATOM 100 N ARG A 7 22.162 29.438 26.863 1.00 0.00 N ATOM 101 CA ARG A 7 21.735 28.270 27.656 1.00 0.00 C ATOM 102 C ARG A 7 22.422 26.966 27.225 1.00 0.00 C ATOM 103 O ARG A 7 22.546 26.057 28.045 1.00 0.00 O ATOM 104 CB ARG A 7 20.200 28.156 27.632 1.00 0.00 C ATOM 105 CG ARG A 7 19.584 29.331 28.404 1.00 0.00 C ATOM 106 CD ARG A 7 18.053 29.312 28.427 1.00 0.00 C ATOM 107 NE ARG A 7 17.561 30.468 29.196 1.00 0.00 N ATOM 108 CZ ARG A 7 17.169 30.492 30.455 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.936 29.430 31.169 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.026 31.638 31.046 1.00 0.00 N ATOM 0 H ARG A 7 21.619 29.548 26.006 1.00 0.00 H new ATOM 0 HA ARG A 7 22.056 28.432 28.685 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.841 28.156 26.603 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.888 27.211 28.078 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.955 29.316 29.429 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.921 30.266 27.956 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.663 29.345 27.410 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.696 28.385 28.875 1.00 0.00 H new ATOM 0 HE ARG A 7 17.518 31.356 28.695 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.055 28.504 30.759 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.635 29.524 32.139 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.216 32.501 30.537 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.724 31.676 32.019 1.00 0.00 H new ATOM 124 N CYS A 8 22.932 26.899 25.995 1.00 0.00 N ATOM 125 CA CYS A 8 23.796 25.820 25.517 1.00 0.00 C ATOM 126 C CYS A 8 25.198 25.896 26.150 1.00 0.00 C ATOM 127 O CYS A 8 25.690 24.899 26.670 1.00 0.00 O ATOM 128 CB CYS A 8 23.847 25.878 23.985 1.00 0.00 C ATOM 129 SG CYS A 8 24.869 24.628 23.158 1.00 0.00 S ATOM 0 H CYS A 8 22.751 27.611 25.287 1.00 0.00 H new ATOM 0 HA CYS A 8 23.384 24.858 25.821 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.829 25.790 23.607 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.211 26.863 23.693 1.00 0.00 H new ATOM 134 N GLU A 9 25.806 27.086 26.214 1.00 0.00 N ATOM 135 CA GLU A 9 27.095 27.315 26.889 1.00 0.00 C ATOM 136 C GLU A 9 27.067 26.873 28.369 1.00 0.00 C ATOM 137 O GLU A 9 27.914 26.084 28.795 1.00 0.00 O ATOM 138 CB GLU A 9 27.472 28.804 26.764 1.00 0.00 C ATOM 139 CG GLU A 9 27.962 29.214 25.362 1.00 0.00 C ATOM 140 CD GLU A 9 29.477 29.019 25.174 1.00 0.00 C ATOM 141 OE1 GLU A 9 30.151 29.948 24.647 1.00 0.00 O ATOM 142 OE2 GLU A 9 30.020 27.963 25.571 1.00 0.00 O1- ATOM 0 H GLU A 9 25.415 27.929 25.794 1.00 0.00 H new ATOM 0 HA GLU A 9 27.852 26.702 26.400 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.605 29.410 27.026 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.252 29.032 27.491 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.430 28.629 24.612 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.711 30.260 25.187 1.00 0.00 H new ATOM 149 N LEU A 10 26.052 27.293 29.142 1.00 0.00 N ATOM 150 CA LEU A 10 25.925 26.915 30.560 1.00 0.00 C ATOM 151 C LEU A 10 25.604 25.422 30.763 1.00 0.00 C ATOM 152 O LEU A 10 25.926 24.852 31.810 1.00 0.00 O ATOM 153 CB LEU A 10 24.939 27.873 31.264 1.00 0.00 C ATOM 154 CG LEU A 10 23.434 27.544 31.225 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.007 26.554 32.310 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.608 28.812 31.452 1.00 0.00 C ATOM 0 H LEU A 10 25.303 27.898 28.806 1.00 0.00 H new ATOM 0 HA LEU A 10 26.897 27.033 31.039 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.235 27.942 32.311 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.072 28.863 30.829 1.00 0.00 H new ATOM 0 HG LEU A 10 23.259 27.105 30.243 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.937 26.364 32.228 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.552 25.619 32.184 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.227 26.973 33.292 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.547 28.565 31.422 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.854 29.237 32.425 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.834 29.538 30.671 1.00 0.00 H new ATOM 168 N SER A 11 24.982 24.794 29.760 1.00 0.00 N ATOM 169 CA SER A 11 24.738 23.348 29.698 1.00 0.00 C ATOM 170 C SER A 11 26.042 22.571 29.487 1.00 0.00 C ATOM 171 O SER A 11 26.382 21.692 30.278 1.00 0.00 O ATOM 172 CB SER A 11 23.732 23.040 28.580 1.00 0.00 C ATOM 173 OG SER A 11 23.252 21.713 28.662 1.00 0.00 O ATOM 0 H SER A 11 24.624 25.292 28.945 1.00 0.00 H new ATOM 0 HA SER A 11 24.319 23.027 30.652 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.894 23.735 28.642 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.205 23.197 27.611 1.00 0.00 H new ATOM 0 HG SER A 11 22.613 21.551 27.937 1.00 0.00 H new ATOM 179 N CYS A 12 26.842 22.945 28.484 1.00 0.00 N ATOM 180 CA CYS A 12 28.099 22.268 28.147 1.00 0.00 C ATOM 181 C CYS A 12 29.186 22.449 29.219 1.00 0.00 C ATOM 182 O CYS A 12 30.019 21.558 29.418 1.00 0.00 O ATOM 183 CB CYS A 12 28.552 22.748 26.770 1.00 0.00 C ATOM 184 SG CYS A 12 27.368 22.333 25.463 1.00 0.00 S ATOM 0 H CYS A 12 26.633 23.736 27.875 1.00 0.00 H new ATOM 0 HA CYS A 12 27.922 21.193 28.117 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.696 23.828 26.795 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.519 22.303 26.534 1.00 0.00 H new ATOM 189 N ARG A 13 29.116 23.535 30.003 1.00 0.00 N ATOM 190 CA ARG A 13 29.934 23.724 31.212 1.00 0.00 C ATOM 191 C ARG A 13 29.721 22.632 32.276 1.00 0.00 C ATOM 192 O ARG A 13 30.612 22.413 33.093 1.00 0.00 O ATOM 193 CB ARG A 13 29.667 25.132 31.760 1.00 0.00 C ATOM 194 CG ARG A 13 30.842 25.644 32.610 1.00 0.00 C ATOM 195 CD ARG A 13 30.612 27.084 33.079 1.00 0.00 C ATOM 196 NE ARG A 13 30.445 28.010 31.943 1.00 0.00 N ATOM 197 CZ ARG A 13 29.541 28.967 31.829 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.690 29.249 32.775 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 29.459 29.667 30.739 1.00 0.00 N ATOM 0 H ARG A 13 28.485 24.314 29.815 1.00 0.00 H new ATOM 0 HA ARG A 13 30.984 23.627 30.937 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.491 25.818 30.931 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.759 25.122 32.363 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.975 24.995 33.476 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.762 25.593 32.028 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.726 27.123 33.713 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.455 27.406 33.690 1.00 0.00 H new ATOM 0 HE ARG A 13 31.095 27.900 31.165 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.705 28.722 33.648 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.009 29.997 32.642 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.095 29.480 29.964 1.00 0.00 H new ATOM 0 HH22 ARG A 13 28.759 30.404 30.658 1.00 0.00 H new ATOM 213 N SER A 14 28.623 21.867 32.219 1.00 0.00 N ATOM 214 CA SER A 14 28.419 20.654 33.036 1.00 0.00 C ATOM 215 C SER A 14 29.474 19.567 32.760 1.00 0.00 C ATOM 216 O SER A 14 29.889 18.865 33.683 1.00 0.00 O ATOM 217 CB SER A 14 27.019 20.080 32.783 1.00 0.00 C ATOM 218 OG SER A 14 26.722 19.070 33.725 1.00 0.00 O ATOM 0 H SER A 14 27.840 22.072 31.598 1.00 0.00 H new ATOM 0 HA SER A 14 28.523 20.955 34.079 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.276 20.875 32.847 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.963 19.672 31.774 1.00 0.00 H new ATOM 0 HG SER A 14 25.825 18.715 33.552 1.00 0.00 H new ATOM 224 N LEU A 15 29.936 19.460 31.506 1.00 0.00 N ATOM 225 CA LEU A 15 31.101 18.650 31.117 1.00 0.00 C ATOM 226 C LEU A 15 32.413 19.425 31.333 1.00 0.00 C ATOM 227 O LEU A 15 33.443 18.835 31.671 1.00 0.00 O ATOM 228 CB LEU A 15 31.010 18.254 29.626 1.00 0.00 C ATOM 229 CG LEU A 15 29.696 17.634 29.123 1.00 0.00 C ATOM 230 CD1 LEU A 15 29.845 17.221 27.659 1.00 0.00 C ATOM 231 CD2 LEU A 15 29.277 16.411 29.938 1.00 0.00 C ATOM 0 H LEU A 15 29.503 19.943 30.719 1.00 0.00 H new ATOM 0 HA LEU A 15 31.099 17.758 31.743 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.208 19.146 29.031 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.814 17.547 29.418 1.00 0.00 H new ATOM 0 HG LEU A 15 28.923 18.395 29.234 1.00 0.00 H new ATOM 0 HD11 LEU A 15 28.911 16.782 27.308 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.084 18.097 27.056 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.647 16.488 27.567 1.00 0.00 H new ATOM 0 HD21 LEU A 15 28.343 16.012 29.541 1.00 0.00 H new ATOM 0 HD22 LEU A 15 30.053 15.649 29.875 1.00 0.00 H new ATOM 0 HD23 LEU A 15 29.135 16.699 30.980 1.00 0.00 H new ATOM 243 N GLY A 16 32.375 20.745 31.119 1.00 0.00 N ATOM 244 CA GLY A 16 33.512 21.672 31.195 1.00 0.00 C ATOM 245 C GLY A 16 33.976 22.224 29.837 1.00 0.00 C ATOM 246 O GLY A 16 34.967 22.952 29.790 1.00 0.00 O ATOM 0 H GLY A 16 31.506 21.221 30.876 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.240 22.508 31.839 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.349 21.162 31.671 1.00 0.00 H new ATOM 250 N LEU A 17 33.279 21.892 28.743 1.00 0.00 N ATOM 251 CA LEU A 17 33.543 22.395 27.382 1.00 0.00 C ATOM 252 C LEU A 17 32.610 23.563 27.027 1.00 0.00 C ATOM 253 O LEU A 17 31.666 23.886 27.754 1.00 0.00 O ATOM 254 CB LEU A 17 33.491 21.289 26.287 1.00 0.00 C ATOM 255 CG LEU A 17 33.101 19.871 26.709 1.00 0.00 C ATOM 256 CD1 LEU A 17 32.632 19.013 25.536 1.00 0.00 C ATOM 257 CD2 LEU A 17 34.261 19.121 27.367 1.00 0.00 C ATOM 0 H LEU A 17 32.490 21.246 28.778 1.00 0.00 H new ATOM 0 HA LEU A 17 34.570 22.760 27.396 1.00 0.00 H new ATOM 0 HB2 LEU A 17 32.788 21.613 25.520 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.474 21.238 25.818 1.00 0.00 H new ATOM 0 HG LEU A 17 32.286 20.016 27.418 1.00 0.00 H new ATOM 0 HD11 LEU A 17 32.369 18.018 25.895 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.759 19.475 25.074 1.00 0.00 H new ATOM 0 HD13 LEU A 17 33.433 18.933 24.801 1.00 0.00 H new ATOM 0 HD21 LEU A 17 33.934 18.120 27.648 1.00 0.00 H new ATOM 0 HD22 LEU A 17 35.092 19.047 26.665 1.00 0.00 H new ATOM 0 HD23 LEU A 17 34.585 19.661 28.257 1.00 0.00 H new ATOM 269 N LEU A 18 32.866 24.171 25.872 1.00 0.00 N ATOM 270 CA LEU A 18 31.983 25.161 25.251 1.00 0.00 C ATOM 271 C LEU A 18 30.758 24.514 24.603 1.00 0.00 C ATOM 272 O LEU A 18 30.794 23.359 24.169 1.00 0.00 O ATOM 273 CB LEU A 18 32.765 26.080 24.284 1.00 0.00 C ATOM 274 CG LEU A 18 33.144 25.496 22.905 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.043 25.631 21.847 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.360 26.240 22.354 1.00 0.00 C ATOM 0 H LEU A 18 33.709 23.987 25.328 1.00 0.00 H new ATOM 0 HA LEU A 18 31.593 25.800 26.043 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.171 26.979 24.118 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.683 26.392 24.783 1.00 0.00 H new ATOM 0 HG LEU A 18 33.331 24.437 23.081 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.386 25.198 20.908 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.149 25.106 22.183 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.810 26.685 21.697 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.628 25.829 21.381 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.121 27.298 22.247 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.199 26.125 23.040 1.00 0.00 H new ATOM 288 N GLY A 19 29.692 25.304 24.508 1.00 0.00 N ATOM 289 CA GLY A 19 28.491 24.996 23.738 1.00 0.00 C ATOM 290 C GLY A 19 28.449 25.790 22.434 1.00 0.00 C ATOM 291 O GLY A 19 28.834 26.962 22.402 1.00 0.00 O ATOM 0 H GLY A 19 29.639 26.206 24.981 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.461 23.929 23.518 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.607 25.223 24.333 1.00 0.00 H new ATOM 295 N LYS A 20 27.996 25.150 21.355 1.00 0.00 N ATOM 296 CA LYS A 20 27.894 25.728 20.010 1.00 0.00 C ATOM 297 C LYS A 20 26.545 25.355 19.392 1.00 0.00 C ATOM 298 O LYS A 20 26.100 24.213 19.514 1.00 0.00 O ATOM 299 CB LYS A 20 29.082 25.234 19.162 1.00 0.00 C ATOM 300 CG LYS A 20 29.359 26.130 17.943 1.00 0.00 C ATOM 301 CD LYS A 20 30.378 25.517 16.968 1.00 0.00 C ATOM 302 CE LYS A 20 31.744 25.157 17.574 1.00 0.00 C ATOM 303 NZ LYS A 20 32.580 26.340 17.886 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.679 24.181 21.393 1.00 0.00 H new ATOM 0 HA LYS A 20 27.941 26.816 20.053 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.975 25.191 19.786 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.882 24.218 18.822 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.424 26.315 17.414 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.728 27.097 18.286 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.943 24.616 16.536 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.537 26.218 16.149 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.588 24.581 18.486 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.283 24.513 16.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.486 26.028 18.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.758 26.879 17.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.084 26.944 18.572 1.00 0.00 H new ATOM 317 N CYS A 21 25.893 26.305 18.728 1.00 0.00 N ATOM 318 CA CYS A 21 24.672 26.038 17.975 1.00 0.00 C ATOM 319 C CYS A 21 25.006 25.615 16.538 1.00 0.00 C ATOM 320 O CYS A 21 25.647 26.349 15.783 1.00 0.00 O ATOM 321 CB CYS A 21 23.751 27.258 18.029 1.00 0.00 C ATOM 322 SG CYS A 21 22.273 27.087 16.994 1.00 0.00 S ATOM 0 H CYS A 21 26.195 27.279 18.697 1.00 0.00 H new ATOM 0 HA CYS A 21 24.137 25.204 18.430 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.445 27.428 19.061 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.308 28.140 17.712 1.00 0.00 H new ATOM 327 N ILE A 22 24.547 24.429 16.140 1.00 0.00 N ATOM 328 CA ILE A 22 24.707 23.883 14.786 1.00 0.00 C ATOM 329 C ILE A 22 23.506 24.321 13.926 1.00 0.00 C ATOM 330 O ILE A 22 22.624 23.531 13.576 1.00 0.00 O ATOM 331 CB ILE A 22 24.961 22.359 14.839 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.014 21.930 15.890 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.375 21.857 13.445 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.404 22.567 15.751 1.00 0.00 C ATOM 0 H ILE A 22 24.040 23.802 16.764 1.00 0.00 H new ATOM 0 HA ILE A 22 25.594 24.287 14.298 1.00 0.00 H new ATOM 0 HB ILE A 22 24.022 21.902 15.152 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.626 22.166 16.881 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.126 20.847 15.841 1.00 0.00 H new ATOM 0 HG21 ILE A 22 25.554 20.782 13.484 1.00 0.00 H new ATOM 0 HG22 ILE A 22 24.578 22.067 12.731 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.287 22.365 13.131 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.056 22.193 16.540 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.826 22.311 14.779 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.318 23.650 15.835 1.00 0.00 H new ATOM 346 N GLY A 23 23.413 25.636 13.694 1.00 0.00 N ATOM 347 CA GLY A 23 22.326 26.327 12.984 1.00 0.00 C ATOM 348 C GLY A 23 21.012 26.451 13.769 1.00 0.00 C ATOM 349 O GLY A 23 20.424 27.531 13.818 1.00 0.00 O ATOM 0 H GLY A 23 24.133 26.284 14.014 1.00 0.00 H new ATOM 0 HA2 GLY A 23 22.666 27.327 12.715 1.00 0.00 H new ATOM 0 HA3 GLY A 23 22.126 25.797 12.053 1.00 0.00 H new ATOM 353 N GLU A 24 20.555 25.365 14.397 1.00 0.00 N ATOM 354 CA GLU A 24 19.264 25.283 15.107 1.00 0.00 C ATOM 355 C GLU A 24 19.302 24.484 16.423 1.00 0.00 C ATOM 356 O GLU A 24 18.358 24.562 17.212 1.00 0.00 O ATOM 357 CB GLU A 24 18.211 24.642 14.178 1.00 0.00 C ATOM 358 CG GLU A 24 17.949 25.364 12.846 1.00 0.00 C ATOM 359 CD GLU A 24 17.462 26.810 12.988 1.00 0.00 C ATOM 360 OE1 GLU A 24 16.993 27.235 14.073 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.477 27.551 11.977 1.00 0.00 O1- ATOM 0 H GLU A 24 21.082 24.492 14.430 1.00 0.00 H new ATOM 0 HA GLU A 24 19.010 26.309 15.374 1.00 0.00 H new ATOM 0 HB2 GLU A 24 18.524 23.621 13.958 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.269 24.576 14.723 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.868 25.360 12.259 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.208 24.799 12.281 1.00 0.00 H new ATOM 368 N GLU A 25 20.359 23.711 16.689 1.00 0.00 N ATOM 369 CA GLU A 25 20.424 22.747 17.801 1.00 0.00 C ATOM 370 C GLU A 25 21.787 22.786 18.517 1.00 0.00 C ATOM 371 O GLU A 25 22.818 23.019 17.885 1.00 0.00 O ATOM 372 CB GLU A 25 20.113 21.328 17.287 1.00 0.00 C ATOM 373 CG GLU A 25 18.748 21.142 16.590 1.00 0.00 C ATOM 374 CD GLU A 25 17.526 21.406 17.483 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.615 21.230 18.725 1.00 0.00 O ATOM 376 OE2 GLU A 25 16.430 21.724 16.953 1.00 0.00 O1- ATOM 0 H GLU A 25 21.211 23.735 16.129 1.00 0.00 H new ATOM 0 HA GLU A 25 19.671 23.031 18.536 1.00 0.00 H new ATOM 0 HB2 GLU A 25 20.897 21.037 16.589 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.165 20.639 18.130 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.702 21.809 15.729 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.687 20.123 16.207 1.00 0.00 H new ATOM 383 N CYS A 26 21.797 22.575 19.835 1.00 0.00 N ATOM 384 CA CYS A 26 22.991 22.672 20.686 1.00 0.00 C ATOM 385 C CYS A 26 23.876 21.412 20.636 1.00 0.00 C ATOM 386 O CYS A 26 23.383 20.284 20.760 1.00 0.00 O ATOM 387 CB CYS A 26 22.530 22.950 22.125 1.00 0.00 C ATOM 388 SG CYS A 26 23.814 22.908 23.412 1.00 0.00 S ATOM 0 H CYS A 26 20.956 22.326 20.355 1.00 0.00 H new ATOM 0 HA CYS A 26 23.613 23.484 20.310 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.056 23.932 22.148 1.00 0.00 H new ATOM 0 HB3 CYS A 26 21.763 22.220 22.384 1.00 0.00 H new ATOM 393 N LYS A 27 25.198 21.604 20.544 1.00 0.00 N ATOM 394 CA LYS A 27 26.221 20.564 20.701 1.00 0.00 C ATOM 395 C LYS A 27 27.409 21.103 21.511 1.00 0.00 C ATOM 396 O LYS A 27 27.779 22.269 21.366 1.00 0.00 O ATOM 397 CB LYS A 27 26.630 20.085 19.300 1.00 0.00 C ATOM 398 CG LYS A 27 27.534 18.846 19.342 1.00 0.00 C ATOM 399 CD LYS A 27 28.118 18.545 17.961 1.00 0.00 C ATOM 400 CE LYS A 27 27.117 17.998 16.935 1.00 0.00 C ATOM 401 NZ LYS A 27 26.668 16.625 17.246 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.599 22.522 20.351 1.00 0.00 H new ATOM 0 HA LYS A 27 25.831 19.713 21.260 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.734 19.858 18.722 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.148 20.891 18.781 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.342 19.006 20.055 1.00 0.00 H new ATOM 0 HG3 LYS A 27 26.963 17.987 19.694 1.00 0.00 H new ATOM 0 HD2 LYS A 27 28.559 19.459 17.563 1.00 0.00 H new ATOM 0 HD3 LYS A 27 28.928 17.824 18.075 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.250 18.658 16.893 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.575 18.010 15.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.994 16.307 16.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 27.489 15.986 17.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 26.205 16.614 18.177 1.00 0.00 H new ATOM 415 N CYS A 28 28.012 20.267 22.352 1.00 0.00 N ATOM 416 CA CYS A 28 29.205 20.612 23.128 1.00 0.00 C ATOM 417 C CYS A 28 30.482 20.110 22.435 1.00 0.00 C ATOM 418 O CYS A 28 30.489 18.999 21.900 1.00 0.00 O ATOM 419 CB CYS A 28 29.077 20.039 24.546 1.00 0.00 C ATOM 420 SG CYS A 28 27.485 20.309 25.366 1.00 0.00 S ATOM 0 H CYS A 28 27.682 19.316 22.518 1.00 0.00 H new ATOM 0 HA CYS A 28 29.283 21.697 23.194 1.00 0.00 H new ATOM 0 HB2 CYS A 28 29.264 18.966 24.502 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.861 20.474 25.165 1.00 0.00 H new ATOM 425 N VAL A 29 31.578 20.881 22.464 1.00 0.00 N ATOM 426 CA VAL A 29 32.857 20.501 21.820 1.00 0.00 C ATOM 427 C VAL A 29 34.086 20.897 22.647 1.00 0.00 C ATOM 428 O VAL A 29 34.118 21.962 23.263 1.00 0.00 O ATOM 429 CB VAL A 29 32.977 21.037 20.374 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.960 20.394 19.424 1.00 0.00 C ATOM 431 CG2 VAL A 29 32.833 22.560 20.268 1.00 0.00 C ATOM 0 H VAL A 29 31.610 21.786 22.933 1.00 0.00 H new ATOM 0 HA VAL A 29 32.837 19.412 21.770 1.00 0.00 H new ATOM 0 HB VAL A 29 33.989 20.762 20.076 1.00 0.00 H new ATOM 0 HG11 VAL A 29 32.087 20.805 18.423 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.119 19.316 19.397 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.950 20.603 19.777 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.928 22.863 19.225 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.855 22.860 20.645 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.613 23.041 20.858 1.00 0.00 H new ATOM 441 N TYR A 30 35.097 20.016 22.653 1.00 0.00 N ATOM 442 CA TYR A 30 36.326 20.074 23.462 1.00 0.00 C ATOM 443 C TYR A 30 37.116 21.385 23.358 1.00 0.00 C ATOM 444 O TYR A 30 37.462 21.942 24.425 1.00 0.00 O ATOM 445 CB TYR A 30 37.222 18.879 23.097 1.00 0.00 C ATOM 446 CG TYR A 30 36.509 17.542 23.020 1.00 0.00 C ATOM 447 CD1 TYR A 30 35.965 16.969 24.185 1.00 0.00 C ATOM 448 CD2 TYR A 30 36.366 16.885 21.783 1.00 0.00 C ATOM 449 CE1 TYR A 30 35.255 15.756 24.110 1.00 0.00 C ATOM 450 CE2 TYR A 30 35.666 15.665 21.707 1.00 0.00 C ATOM 451 CZ TYR A 30 35.102 15.099 22.870 1.00 0.00 C ATOM 452 OH TYR A 30 34.406 13.935 22.795 1.00 0.00 O ATOM 453 OXT TYR A 30 37.434 21.837 22.235 1.00 0.00 O1- ATOM 0 H TYR A 30 35.078 19.190 22.055 1.00 0.00 H new ATOM 0 HA TYR A 30 36.006 20.028 24.503 1.00 0.00 H new ATOM 0 HB2 TYR A 30 37.693 19.078 22.135 1.00 0.00 H new ATOM 0 HB3 TYR A 30 38.022 18.805 23.834 1.00 0.00 H new ATOM 0 HD1 TYR A 30 36.093 17.461 25.138 1.00 0.00 H new ATOM 0 HD2 TYR A 30 36.794 17.317 20.891 1.00 0.00 H new ATOM 0 HE1 TYR A 30 34.826 15.327 25.003 1.00 0.00 H new ATOM 0 HE2 TYR A 30 35.561 15.162 20.757 1.00 0.00 H new ATOM 0 HH TYR A 30 34.397 13.618 21.868 1.00 0.00 H new