USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 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 95:sc= 1.22 USER MOD Single : A 14 SER OG : rot -59:sc= 1.26 USER MOD Single : A 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0102) 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 17.317 28.756 18.056 1.00 0.00 N ATOM 34 CA CYS A 3 18.171 28.120 19.071 1.00 0.00 C ATOM 35 C CYS A 3 18.717 29.095 20.139 1.00 0.00 C ATOM 36 O CYS A 3 18.865 30.301 19.906 1.00 0.00 O ATOM 37 CB CYS A 3 19.296 27.340 18.374 1.00 0.00 C ATOM 38 SG CYS A 3 20.438 28.321 17.367 1.00 0.00 S ATOM 0 HA CYS A 3 17.543 27.429 19.634 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.873 26.816 19.136 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.843 26.580 17.738 1.00 0.00 H new ATOM 43 N ASN A 4 19.026 28.556 21.325 1.00 0.00 N ATOM 44 CA ASN A 4 19.355 29.281 22.557 1.00 0.00 C ATOM 45 C ASN A 4 20.831 29.078 22.960 1.00 0.00 C ATOM 46 O ASN A 4 21.185 28.097 23.628 1.00 0.00 O ATOM 47 CB ASN A 4 18.360 28.838 23.643 1.00 0.00 C ATOM 48 CG ASN A 4 16.975 29.393 23.375 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.731 30.574 23.547 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.042 28.594 22.927 1.00 0.00 N ATOM 0 H ASN A 4 19.055 27.545 21.457 1.00 0.00 H new ATOM 0 HA ASN A 4 19.255 30.356 22.407 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.318 27.749 23.679 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.708 29.176 24.619 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.112 28.960 22.722 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.244 27.605 22.782 1.00 0.00 H new ATOM 57 N LEU A 5 21.697 29.998 22.517 1.00 0.00 N ATOM 58 CA LEU A 5 23.158 29.881 22.600 1.00 0.00 C ATOM 59 C LEU A 5 23.720 29.943 24.032 1.00 0.00 C ATOM 60 O LEU A 5 24.481 29.060 24.429 1.00 0.00 O ATOM 61 CB LEU A 5 23.774 30.955 21.680 1.00 0.00 C ATOM 62 CG LEU A 5 25.315 31.014 21.659 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.943 29.695 21.204 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.756 32.115 20.696 1.00 0.00 C ATOM 0 H LEU A 5 21.393 30.868 22.079 1.00 0.00 H new ATOM 0 HA LEU A 5 23.440 28.884 22.261 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.422 30.782 20.663 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.396 31.930 21.987 1.00 0.00 H new ATOM 0 HG LEU A 5 25.649 31.214 22.677 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.029 29.789 21.207 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.646 28.897 21.884 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.602 29.458 20.196 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.845 32.165 20.674 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.383 31.895 19.696 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.356 33.072 21.030 1.00 0.00 H new ATOM 76 N ARG A 6 23.348 30.942 24.840 1.00 0.00 N ATOM 77 CA ARG A 6 23.905 31.114 26.197 1.00 0.00 C ATOM 78 C ARG A 6 23.453 30.015 27.174 1.00 0.00 C ATOM 79 O ARG A 6 24.224 29.621 28.053 1.00 0.00 O ATOM 80 CB ARG A 6 23.656 32.542 26.690 1.00 0.00 C ATOM 81 CG ARG A 6 24.694 32.913 27.764 1.00 0.00 C ATOM 82 CD ARG A 6 24.767 34.422 27.988 1.00 0.00 C ATOM 83 NE ARG A 6 23.484 34.921 28.492 1.00 0.00 N ATOM 84 CZ ARG A 6 23.165 35.231 29.734 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.013 35.164 30.715 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 21.961 35.636 30.002 1.00 0.00 N ATOM 0 H ARG A 6 22.661 31.650 24.581 1.00 0.00 H new ATOM 0 HA ARG A 6 24.986 30.982 26.147 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.718 33.240 25.855 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.650 32.624 27.101 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.439 32.419 28.701 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.674 32.543 27.465 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.560 34.654 28.699 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.019 34.924 27.054 1.00 0.00 H new ATOM 0 HE ARG A 6 22.748 35.044 27.797 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.971 34.862 30.541 1.00 0.00 H new ATOM 0 HH12 ARG A 6 23.721 35.414 31.660 1.00 0.00 H new ATOM 0 HH21 ARG A 6 21.271 35.712 29.255 1.00 0.00 H new ATOM 0 HH22 ARG A 6 21.706 35.878 30.959 1.00 0.00 H new ATOM 100 N ARG A 7 22.260 29.440 26.952 1.00 0.00 N ATOM 101 CA ARG A 7 21.783 28.217 27.637 1.00 0.00 C ATOM 102 C ARG A 7 22.498 26.949 27.162 1.00 0.00 C ATOM 103 O ARG A 7 22.694 26.031 27.957 1.00 0.00 O ATOM 104 CB ARG A 7 20.266 28.062 27.470 1.00 0.00 C ATOM 105 CG ARG A 7 19.501 29.181 28.186 1.00 0.00 C ATOM 106 CD ARG A 7 17.991 28.993 28.027 1.00 0.00 C ATOM 107 NE ARG A 7 17.293 30.258 28.281 1.00 0.00 N ATOM 108 CZ ARG A 7 16.000 30.444 28.422 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.146 29.469 28.522 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.568 31.666 28.460 1.00 0.00 N ATOM 0 H ARG A 7 21.587 29.813 26.283 1.00 0.00 H new ATOM 0 HA ARG A 7 22.022 28.341 28.693 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.014 28.069 26.410 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.953 27.096 27.866 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.762 29.187 29.244 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.797 30.148 27.779 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.765 28.640 27.021 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.637 28.229 28.719 1.00 0.00 H new ATOM 0 HE ARG A 7 17.879 31.089 28.357 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.470 28.502 28.492 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.152 29.671 28.630 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.225 32.442 28.381 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.571 31.851 28.568 1.00 0.00 H new ATOM 124 N CYS A 8 22.934 26.899 25.902 1.00 0.00 N ATOM 125 CA CYS A 8 23.794 25.822 25.405 1.00 0.00 C ATOM 126 C CYS A 8 25.170 25.890 26.086 1.00 0.00 C ATOM 127 O CYS A 8 25.618 24.905 26.661 1.00 0.00 O ATOM 128 CB CYS A 8 23.887 25.888 23.873 1.00 0.00 C ATOM 129 SG CYS A 8 24.961 24.653 23.102 1.00 0.00 S ATOM 0 H CYS A 8 22.702 27.601 25.199 1.00 0.00 H new ATOM 0 HA CYS A 8 23.360 24.855 25.658 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.884 25.779 23.461 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.242 26.879 23.591 1.00 0.00 H new ATOM 134 N GLU A 9 25.787 27.075 26.144 1.00 0.00 N ATOM 135 CA GLU A 9 27.053 27.314 26.853 1.00 0.00 C ATOM 136 C GLU A 9 27.031 26.859 28.320 1.00 0.00 C ATOM 137 O GLU A 9 27.927 26.117 28.736 1.00 0.00 O ATOM 138 CB GLU A 9 27.400 28.809 26.784 1.00 0.00 C ATOM 139 CG GLU A 9 28.122 29.190 25.489 1.00 0.00 C ATOM 140 CD GLU A 9 29.637 29.068 25.668 1.00 0.00 C ATOM 141 OE1 GLU A 9 30.130 27.992 26.087 1.00 0.00 O ATOM 142 OE2 GLU A 9 30.352 30.081 25.492 1.00 0.00 O1- ATOM 0 H GLU A 9 25.416 27.911 25.692 1.00 0.00 H new ATOM 0 HA GLU A 9 27.812 26.713 26.353 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.485 29.394 26.870 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.028 29.072 27.636 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.792 28.542 24.677 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.864 30.211 25.208 1.00 0.00 H new ATOM 149 N LEU A 10 26.018 27.259 29.100 1.00 0.00 N ATOM 150 CA LEU A 10 25.931 26.887 30.524 1.00 0.00 C ATOM 151 C LEU A 10 25.648 25.391 30.723 1.00 0.00 C ATOM 152 O LEU A 10 26.099 24.801 31.709 1.00 0.00 O ATOM 153 CB LEU A 10 24.944 27.821 31.254 1.00 0.00 C ATOM 154 CG LEU A 10 23.443 27.500 31.154 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.990 26.508 32.225 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.618 28.775 31.332 1.00 0.00 C ATOM 0 H LEU A 10 25.246 27.840 28.772 1.00 0.00 H new ATOM 0 HA LEU A 10 26.907 27.036 30.987 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.214 27.833 32.310 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.096 28.831 30.874 1.00 0.00 H new ATOM 0 HG LEU A 10 23.287 27.060 30.169 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.923 26.313 32.113 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.543 25.575 32.114 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.180 26.927 33.213 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.557 28.535 31.259 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.826 29.209 32.310 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.882 29.491 30.554 1.00 0.00 H new ATOM 168 N SER A 11 24.942 24.771 29.772 1.00 0.00 N ATOM 169 CA SER A 11 24.696 23.323 29.754 1.00 0.00 C ATOM 170 C SER A 11 25.960 22.534 29.395 1.00 0.00 C ATOM 171 O SER A 11 26.299 21.585 30.097 1.00 0.00 O ATOM 172 CB SER A 11 23.555 22.968 28.795 1.00 0.00 C ATOM 173 OG SER A 11 22.368 23.635 29.181 1.00 0.00 O ATOM 0 H SER A 11 24.521 25.264 28.985 1.00 0.00 H new ATOM 0 HA SER A 11 24.401 23.038 30.764 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.825 23.250 27.777 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.392 21.890 28.795 1.00 0.00 H new ATOM 0 HG SER A 11 22.282 24.469 28.674 1.00 0.00 H new ATOM 179 N CYS A 12 26.724 22.949 28.380 1.00 0.00 N ATOM 180 CA CYS A 12 27.990 22.306 28.004 1.00 0.00 C ATOM 181 C CYS A 12 29.054 22.444 29.099 1.00 0.00 C ATOM 182 O CYS A 12 29.853 21.526 29.304 1.00 0.00 O ATOM 183 CB CYS A 12 28.503 22.893 26.685 1.00 0.00 C ATOM 184 SG CYS A 12 27.400 22.626 25.273 1.00 0.00 S ATOM 0 H CYS A 12 26.481 23.746 27.791 1.00 0.00 H new ATOM 0 HA CYS A 12 27.795 21.241 27.876 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.658 23.964 26.813 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.475 22.455 26.460 1.00 0.00 H new ATOM 189 N ARG A 13 29.021 23.537 29.876 1.00 0.00 N ATOM 190 CA ARG A 13 29.942 23.728 31.005 1.00 0.00 C ATOM 191 C ARG A 13 29.793 22.649 32.083 1.00 0.00 C ATOM 192 O ARG A 13 30.785 22.349 32.742 1.00 0.00 O ATOM 193 CB ARG A 13 29.804 25.154 31.568 1.00 0.00 C ATOM 194 CG ARG A 13 30.984 25.613 32.451 1.00 0.00 C ATOM 195 CD ARG A 13 32.388 25.399 31.851 1.00 0.00 C ATOM 196 NE ARG A 13 32.523 25.940 30.482 1.00 0.00 N ATOM 197 CZ ARG A 13 33.556 25.791 29.675 1.00 0.00 C ATOM 198 NH1 ARG A 13 34.618 25.095 29.963 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 33.570 26.353 28.509 1.00 0.00 N ATOM 0 H ARG A 13 28.363 24.305 29.742 1.00 0.00 H new ATOM 0 HA ARG A 13 30.959 23.613 30.629 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.697 25.850 30.736 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.886 25.213 32.152 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.860 26.674 32.670 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.930 25.083 33.402 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.128 25.872 32.497 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.612 24.332 31.837 1.00 0.00 H new ATOM 0 HE ARG A 13 31.737 26.484 30.125 1.00 0.00 H new ATOM 0 HH11 ARG A 13 34.688 24.621 30.863 1.00 0.00 H new ATOM 0 HH12 ARG A 13 35.380 25.024 29.288 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.777 26.918 28.206 1.00 0.00 H new ATOM 0 HH22 ARG A 13 34.374 26.231 27.894 1.00 0.00 H new ATOM 213 N SER A 14 28.636 21.980 32.186 1.00 0.00 N ATOM 214 CA SER A 14 28.467 20.796 33.054 1.00 0.00 C ATOM 215 C SER A 14 29.384 19.626 32.668 1.00 0.00 C ATOM 216 O SER A 14 29.789 18.850 33.536 1.00 0.00 O ATOM 217 CB SER A 14 27.009 20.308 33.062 1.00 0.00 C ATOM 218 OG SER A 14 26.646 19.699 31.832 1.00 0.00 O ATOM 0 H SER A 14 27.792 22.239 31.675 1.00 0.00 H new ATOM 0 HA SER A 14 28.751 21.129 34.052 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.870 19.595 33.875 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.346 21.150 33.259 1.00 0.00 H new ATOM 0 HG SER A 14 26.769 20.340 31.101 1.00 0.00 H new ATOM 224 N LEU A 15 29.763 19.524 31.388 1.00 0.00 N ATOM 225 CA LEU A 15 30.686 18.519 30.854 1.00 0.00 C ATOM 226 C LEU A 15 32.168 18.917 31.017 1.00 0.00 C ATOM 227 O LEU A 15 33.040 18.051 30.919 1.00 0.00 O ATOM 228 CB LEU A 15 30.403 18.292 29.352 1.00 0.00 C ATOM 229 CG LEU A 15 28.944 18.241 28.874 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.904 17.933 27.377 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.118 17.187 29.603 1.00 0.00 C ATOM 0 H LEU A 15 29.422 20.164 30.671 1.00 0.00 H new ATOM 0 HA LEU A 15 30.518 17.608 31.428 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.904 19.086 28.798 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.878 17.354 29.065 1.00 0.00 H new ATOM 0 HG LEU A 15 28.510 19.217 29.090 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.868 17.897 27.040 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.436 18.712 26.831 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.379 16.970 27.191 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.097 17.198 29.223 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.556 16.203 29.437 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.110 17.406 30.671 1.00 0.00 H new ATOM 243 N GLY A 16 32.453 20.211 31.232 1.00 0.00 N ATOM 244 CA GLY A 16 33.801 20.801 31.258 1.00 0.00 C ATOM 245 C GLY A 16 34.259 21.464 29.946 1.00 0.00 C ATOM 246 O GLY A 16 35.469 21.582 29.721 1.00 0.00 O ATOM 0 H GLY A 16 31.722 20.902 31.399 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.838 21.546 32.053 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.516 20.020 31.519 1.00 0.00 H new ATOM 250 N LEU A 17 33.322 21.864 29.072 1.00 0.00 N ATOM 251 CA LEU A 17 33.591 22.399 27.725 1.00 0.00 C ATOM 252 C LEU A 17 32.549 23.437 27.243 1.00 0.00 C ATOM 253 O LEU A 17 31.512 23.628 27.875 1.00 0.00 O ATOM 254 CB LEU A 17 33.755 21.242 26.713 1.00 0.00 C ATOM 255 CG LEU A 17 32.781 20.056 26.846 1.00 0.00 C ATOM 256 CD1 LEU A 17 32.287 19.580 25.487 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.465 18.850 27.486 1.00 0.00 C ATOM 0 H LEU A 17 32.326 21.823 29.288 1.00 0.00 H new ATOM 0 HA LEU A 17 34.529 22.950 27.790 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.654 21.653 25.709 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.771 20.858 26.799 1.00 0.00 H new ATOM 0 HG LEU A 17 31.955 20.419 27.458 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.602 18.743 25.622 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.768 20.395 24.982 1.00 0.00 H new ATOM 0 HD13 LEU A 17 33.136 19.261 24.883 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.753 18.029 27.567 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.308 18.540 26.869 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.823 19.119 28.480 1.00 0.00 H new ATOM 269 N LEU A 18 32.844 24.131 26.135 1.00 0.00 N ATOM 270 CA LEU A 18 32.008 25.189 25.541 1.00 0.00 C ATOM 271 C LEU A 18 30.863 24.648 24.667 1.00 0.00 C ATOM 272 O LEU A 18 30.903 23.499 24.218 1.00 0.00 O ATOM 273 CB LEU A 18 32.906 26.185 24.774 1.00 0.00 C ATOM 274 CG LEU A 18 33.420 25.720 23.392 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.523 26.180 22.237 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.811 26.289 23.114 1.00 0.00 C ATOM 0 H LEU A 18 33.701 23.967 25.607 1.00 0.00 H new ATOM 0 HA LEU A 18 31.509 25.713 26.356 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.350 27.112 24.638 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.768 26.419 25.399 1.00 0.00 H new ATOM 0 HG LEU A 18 33.428 24.631 23.438 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.934 25.824 21.293 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.520 25.775 22.372 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.476 27.269 22.224 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.154 25.950 22.137 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.768 27.378 23.125 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.505 25.946 23.881 1.00 0.00 H new ATOM 288 N GLY A 19 29.867 25.501 24.397 1.00 0.00 N ATOM 289 CA GLY A 19 28.726 25.198 23.519 1.00 0.00 C ATOM 290 C GLY A 19 28.515 26.173 22.352 1.00 0.00 C ATOM 291 O GLY A 19 28.806 27.367 22.475 1.00 0.00 O ATOM 0 H GLY A 19 29.830 26.441 24.790 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.858 24.195 23.113 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.819 25.180 24.123 1.00 0.00 H new ATOM 295 N LYS A 20 27.980 25.660 21.233 1.00 0.00 N ATOM 296 CA LYS A 20 27.479 26.403 20.055 1.00 0.00 C ATOM 297 C LYS A 20 26.175 25.816 19.495 1.00 0.00 C ATOM 298 O LYS A 20 25.854 24.652 19.733 1.00 0.00 O ATOM 299 CB LYS A 20 28.548 26.455 18.950 1.00 0.00 C ATOM 300 CG LYS A 20 29.682 27.400 19.349 1.00 0.00 C ATOM 301 CD LYS A 20 30.668 27.634 18.203 1.00 0.00 C ATOM 302 CE LYS A 20 31.886 28.393 18.733 1.00 0.00 C ATOM 303 NZ LYS A 20 31.563 29.783 19.144 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.877 24.652 21.114 1.00 0.00 H new ATOM 0 HA LYS A 20 27.260 27.415 20.396 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.945 25.456 18.772 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.098 26.791 18.016 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.263 28.355 19.666 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.214 26.985 20.205 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.977 26.681 17.773 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.189 28.203 17.406 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.302 27.854 19.585 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.657 28.416 17.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.433 30.266 19.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.144 30.294 18.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.886 29.763 19.933 1.00 0.00 H new ATOM 317 N CYS A 21 25.432 26.614 18.726 1.00 0.00 N ATOM 318 CA CYS A 21 24.276 26.163 17.946 1.00 0.00 C ATOM 319 C CYS A 21 24.703 25.645 16.557 1.00 0.00 C ATOM 320 O CYS A 21 25.312 26.368 15.759 1.00 0.00 O ATOM 321 CB CYS A 21 23.265 27.310 17.853 1.00 0.00 C ATOM 322 SG CYS A 21 21.845 26.971 16.781 1.00 0.00 S ATOM 0 H CYS A 21 25.620 27.611 18.625 1.00 0.00 H new ATOM 0 HA CYS A 21 23.802 25.320 18.448 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.902 27.540 18.855 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.777 28.200 17.487 1.00 0.00 H new ATOM 327 N ILE A 22 24.387 24.381 16.265 1.00 0.00 N ATOM 328 CA ILE A 22 24.808 23.630 15.071 1.00 0.00 C ATOM 329 C ILE A 22 23.611 22.804 14.567 1.00 0.00 C ATOM 330 O ILE A 22 23.019 22.022 15.313 1.00 0.00 O ATOM 331 CB ILE A 22 26.075 22.796 15.408 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.286 23.748 15.609 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.383 21.764 14.313 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.626 23.098 15.974 1.00 0.00 C ATOM 0 H ILE A 22 23.801 23.822 16.884 1.00 0.00 H new ATOM 0 HA ILE A 22 25.098 24.288 14.252 1.00 0.00 H new ATOM 0 HB ILE A 22 25.885 22.246 16.330 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.425 24.319 14.691 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.030 24.461 16.392 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.276 21.201 14.585 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.540 21.081 14.210 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.552 22.277 13.366 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.387 23.871 16.086 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.522 22.553 16.912 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.923 22.408 15.184 1.00 0.00 H new ATOM 346 N GLY A 23 23.198 23.013 13.316 1.00 0.00 N ATOM 347 CA GLY A 23 21.948 22.455 12.774 1.00 0.00 C ATOM 348 C GLY A 23 20.682 22.926 13.508 1.00 0.00 C ATOM 349 O GLY A 23 19.757 22.142 13.691 1.00 0.00 O ATOM 0 H GLY A 23 23.720 23.576 12.644 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.867 22.727 11.721 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.998 21.367 12.819 1.00 0.00 H new ATOM 353 N GLU A 24 20.660 24.172 13.997 1.00 0.00 N ATOM 354 CA GLU A 24 19.605 24.753 14.858 1.00 0.00 C ATOM 355 C GLU A 24 19.341 23.993 16.186 1.00 0.00 C ATOM 356 O GLU A 24 18.242 24.045 16.745 1.00 0.00 O ATOM 357 CB GLU A 24 18.330 25.087 14.051 1.00 0.00 C ATOM 358 CG GLU A 24 18.600 26.152 12.974 1.00 0.00 C ATOM 359 CD GLU A 24 17.300 26.751 12.429 1.00 0.00 C ATOM 360 OE1 GLU A 24 16.544 26.029 11.738 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.019 27.956 12.659 1.00 0.00 O1- ATOM 0 H GLU A 24 21.407 24.838 13.799 1.00 0.00 H new ATOM 0 HA GLU A 24 20.008 25.702 15.212 1.00 0.00 H new ATOM 0 HB2 GLU A 24 17.950 24.181 13.579 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.554 25.443 14.728 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.218 26.946 13.394 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.166 25.707 12.156 1.00 0.00 H new ATOM 368 N GLU A 25 20.359 23.323 16.734 1.00 0.00 N ATOM 369 CA GLU A 25 20.352 22.674 18.057 1.00 0.00 C ATOM 370 C GLU A 25 21.742 22.770 18.724 1.00 0.00 C ATOM 371 O GLU A 25 22.765 22.891 18.049 1.00 0.00 O ATOM 372 CB GLU A 25 19.870 21.216 17.897 1.00 0.00 C ATOM 373 CG GLU A 25 19.777 20.364 19.179 1.00 0.00 C ATOM 374 CD GLU A 25 18.865 20.977 20.250 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.682 20.587 20.353 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.315 21.877 20.999 1.00 0.00 O1- ATOM 0 H GLU A 25 21.250 23.211 16.251 1.00 0.00 H new ATOM 0 HA GLU A 25 19.660 23.190 18.722 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.885 21.234 17.430 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.542 20.711 17.203 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.407 19.372 18.921 1.00 0.00 H new ATOM 0 HG3 GLU A 25 20.777 20.234 19.594 1.00 0.00 H new ATOM 383 N CYS A 26 21.806 22.716 20.052 1.00 0.00 N ATOM 384 CA CYS A 26 23.044 22.789 20.825 1.00 0.00 C ATOM 385 C CYS A 26 24.019 21.627 20.533 1.00 0.00 C ATOM 386 O CYS A 26 23.599 20.474 20.379 1.00 0.00 O ATOM 387 CB CYS A 26 22.655 22.831 22.310 1.00 0.00 C ATOM 388 SG CYS A 26 24.027 22.887 23.494 1.00 0.00 S ATOM 0 H CYS A 26 20.976 22.618 20.636 1.00 0.00 H new ATOM 0 HA CYS A 26 23.588 23.688 20.536 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.024 23.705 22.475 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.048 21.953 22.530 1.00 0.00 H new ATOM 393 N LYS A 27 25.324 21.925 20.505 1.00 0.00 N ATOM 394 CA LYS A 27 26.439 20.976 20.471 1.00 0.00 C ATOM 395 C LYS A 27 27.579 21.490 21.356 1.00 0.00 C ATOM 396 O LYS A 27 27.883 22.686 21.345 1.00 0.00 O ATOM 397 CB LYS A 27 26.866 20.773 19.009 1.00 0.00 C ATOM 398 CG LYS A 27 28.226 20.075 18.883 1.00 0.00 C ATOM 399 CD LYS A 27 28.559 19.673 17.442 1.00 0.00 C ATOM 400 CE LYS A 27 30.070 19.847 17.253 1.00 0.00 C ATOM 401 NZ LYS A 27 30.589 19.093 16.096 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.647 22.893 20.506 1.00 0.00 H new ATOM 0 HA LYS A 27 26.142 20.006 20.870 1.00 0.00 H new ATOM 0 HB2 LYS A 27 26.110 20.183 18.492 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.911 21.741 18.510 1.00 0.00 H new ATOM 0 HG2 LYS A 27 29.005 20.738 19.259 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.232 19.186 19.514 1.00 0.00 H new ATOM 0 HD2 LYS A 27 28.266 18.640 17.255 1.00 0.00 H new ATOM 0 HD3 LYS A 27 28.010 20.294 16.734 1.00 0.00 H new ATOM 0 HE2 LYS A 27 30.296 20.905 17.123 1.00 0.00 H new ATOM 0 HE3 LYS A 27 30.585 19.519 18.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 31.614 19.246 16.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 30.399 18.079 16.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 30.120 19.422 15.228 1.00 0.00 H new ATOM 415 N CYS A 28 28.238 20.581 22.076 1.00 0.00 N ATOM 416 CA CYS A 28 29.351 20.882 22.975 1.00 0.00 C ATOM 417 C CYS A 28 30.689 20.355 22.421 1.00 0.00 C ATOM 418 O CYS A 28 30.764 19.189 22.008 1.00 0.00 O ATOM 419 CB CYS A 28 29.050 20.298 24.362 1.00 0.00 C ATOM 420 SG CYS A 28 27.398 20.614 25.033 1.00 0.00 S ATOM 0 H CYS A 28 28.005 19.588 22.049 1.00 0.00 H new ATOM 0 HA CYS A 28 29.455 21.964 23.057 1.00 0.00 H new ATOM 0 HB2 CYS A 28 29.199 19.219 24.317 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.784 20.692 25.064 1.00 0.00 H new ATOM 425 N VAL A 29 31.755 21.166 22.455 1.00 0.00 N ATOM 426 CA VAL A 29 33.087 20.819 21.906 1.00 0.00 C ATOM 427 C VAL A 29 34.230 21.151 22.871 1.00 0.00 C ATOM 428 O VAL A 29 34.257 22.230 23.460 1.00 0.00 O ATOM 429 CB VAL A 29 33.344 21.478 20.531 1.00 0.00 C ATOM 430 CG1 VAL A 29 32.402 20.930 19.455 1.00 0.00 C ATOM 431 CG2 VAL A 29 33.228 23.008 20.531 1.00 0.00 C ATOM 0 H VAL A 29 31.723 22.097 22.870 1.00 0.00 H new ATOM 0 HA VAL A 29 33.071 19.738 21.769 1.00 0.00 H new ATOM 0 HB VAL A 29 34.379 21.221 20.306 1.00 0.00 H new ATOM 0 HG11 VAL A 29 32.614 21.418 18.503 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.552 19.855 19.353 1.00 0.00 H new ATOM 0 HG13 VAL A 29 31.369 21.127 19.741 1.00 0.00 H new ATOM 0 HG21 VAL A 29 33.423 23.388 19.528 1.00 0.00 H new ATOM 0 HG22 VAL A 29 32.223 23.297 20.839 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.955 23.428 21.226 1.00 0.00 H new ATOM 441 N TYR A 30 35.184 20.226 23.025 1.00 0.00 N ATOM 442 CA TYR A 30 36.416 20.390 23.816 1.00 0.00 C ATOM 443 C TYR A 30 37.314 21.511 23.272 1.00 0.00 C ATOM 444 O TYR A 30 37.722 21.447 22.089 1.00 0.00 O ATOM 445 CB TYR A 30 37.176 19.052 23.860 1.00 0.00 C ATOM 446 CG TYR A 30 36.538 17.986 24.735 1.00 0.00 C ATOM 447 CD1 TYR A 30 37.002 17.800 26.052 1.00 0.00 C ATOM 448 CD2 TYR A 30 35.500 17.170 24.241 1.00 0.00 C ATOM 449 CE1 TYR A 30 36.438 16.804 26.871 1.00 0.00 C ATOM 450 CE2 TYR A 30 34.926 16.180 25.063 1.00 0.00 C ATOM 451 CZ TYR A 30 35.394 15.989 26.380 1.00 0.00 C ATOM 452 OH TYR A 30 34.828 15.037 27.170 1.00 0.00 O ATOM 453 OXT TYR A 30 37.681 22.425 24.043 1.00 0.00 O1- ATOM 0 H TYR A 30 35.120 19.307 22.587 1.00 0.00 H new ATOM 0 HA TYR A 30 36.132 20.684 24.827 1.00 0.00 H new ATOM 0 HB2 TYR A 30 37.262 18.665 22.845 1.00 0.00 H new ATOM 0 HB3 TYR A 30 38.189 19.237 24.217 1.00 0.00 H new ATOM 0 HD1 TYR A 30 37.795 18.425 26.435 1.00 0.00 H new ATOM 0 HD2 TYR A 30 35.144 17.304 23.230 1.00 0.00 H new ATOM 0 HE1 TYR A 30 36.804 16.663 27.877 1.00 0.00 H new ATOM 0 HE2 TYR A 30 34.124 15.565 24.683 1.00 0.00 H new ATOM 0 HH TYR A 30 34.125 14.572 26.670 1.00 0.00 H new