USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 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= -0.0408 K(o=-0.041,f=-0.61) 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+ 173:sc= 0 (180deg=-0.0557) USER MOD Single : A 27 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 12.126 24.014 19.230 1.00 0.00 N ATOM 34 CA CYS A 3 12.881 24.455 18.051 1.00 0.00 C ATOM 35 C CYS A 3 12.939 23.403 16.920 1.00 0.00 C ATOM 36 O CYS A 3 12.451 22.283 17.075 1.00 0.00 O ATOM 37 CB CYS A 3 14.254 24.953 18.509 1.00 0.00 C ATOM 38 SG CYS A 3 14.294 26.369 19.644 1.00 0.00 S ATOM 0 HA CYS A 3 12.350 25.284 17.582 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.771 24.122 18.989 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.830 25.216 17.622 1.00 0.00 H new ATOM 43 N ASN A 4 13.596 23.713 15.794 1.00 0.00 N ATOM 44 CA ASN A 4 13.905 22.748 14.723 1.00 0.00 C ATOM 45 C ASN A 4 15.004 21.729 15.098 1.00 0.00 C ATOM 46 O ASN A 4 15.923 21.466 14.322 1.00 0.00 O ATOM 47 CB ASN A 4 14.197 23.471 13.396 1.00 0.00 C ATOM 48 CG ASN A 4 15.492 24.272 13.331 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.166 24.573 14.309 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.897 24.650 12.143 1.00 0.00 N ATOM 0 H ASN A 4 13.934 24.655 15.596 1.00 0.00 H new ATOM 0 HA ASN A 4 13.008 22.145 14.584 1.00 0.00 H new ATOM 0 HB2 ASN A 4 14.215 22.728 12.599 1.00 0.00 H new ATOM 0 HB3 ASN A 4 13.367 24.145 13.185 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.760 25.185 12.045 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.349 24.409 11.317 1.00 0.00 H new ATOM 57 N LEU A 5 14.965 21.175 16.312 1.00 0.00 N ATOM 58 CA LEU A 5 16.075 20.406 16.883 1.00 0.00 C ATOM 59 C LEU A 5 16.363 19.111 16.120 1.00 0.00 C ATOM 60 O LEU A 5 17.524 18.745 15.953 1.00 0.00 O ATOM 61 CB LEU A 5 15.800 20.129 18.370 1.00 0.00 C ATOM 62 CG LEU A 5 15.808 21.344 19.322 1.00 0.00 C ATOM 63 CD1 LEU A 5 16.656 22.522 18.827 1.00 0.00 C ATOM 64 CD2 LEU A 5 14.413 21.675 19.827 1.00 0.00 C ATOM 0 H LEU A 5 14.158 21.247 16.931 1.00 0.00 H new ATOM 0 HA LEU A 5 16.977 21.011 16.788 1.00 0.00 H new ATOM 0 HB2 LEU A 5 14.828 19.642 18.450 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.544 19.416 18.725 1.00 0.00 H new ATOM 0 HG LEU A 5 16.354 21.051 20.219 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.609 23.334 19.552 1.00 0.00 H new ATOM 0 HD12 LEU A 5 17.691 22.201 18.709 1.00 0.00 H new ATOM 0 HD13 LEU A 5 16.272 22.869 17.868 1.00 0.00 H new ATOM 0 HD21 LEU A 5 14.462 22.536 20.494 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.766 21.908 18.981 1.00 0.00 H new ATOM 0 HD23 LEU A 5 14.009 20.819 20.368 1.00 0.00 H new ATOM 76 N ARG A 6 15.329 18.481 15.560 1.00 0.00 N ATOM 77 CA ARG A 6 15.457 17.307 14.675 1.00 0.00 C ATOM 78 C ARG A 6 16.073 17.616 13.297 1.00 0.00 C ATOM 79 O ARG A 6 16.392 16.679 12.560 1.00 0.00 O ATOM 80 CB ARG A 6 14.117 16.554 14.589 1.00 0.00 C ATOM 81 CG ARG A 6 13.606 15.958 15.917 1.00 0.00 C ATOM 82 CD ARG A 6 14.428 14.762 16.424 1.00 0.00 C ATOM 83 NE ARG A 6 15.683 15.163 17.092 1.00 0.00 N ATOM 84 CZ ARG A 6 16.853 14.549 17.016 1.00 0.00 C ATOM 85 NH1 ARG A 6 17.037 13.429 16.380 1.00 0.00 N ATOM 86 NH2 ARG A 6 17.900 15.052 17.591 1.00 0.00 N ATOM 0 H ARG A 6 14.362 18.771 15.707 1.00 0.00 H new ATOM 0 HA ARG A 6 16.188 16.642 15.135 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.360 17.236 14.202 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.219 15.747 13.864 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.611 16.738 16.679 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.570 15.645 15.788 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.822 14.181 17.120 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.663 14.108 15.584 1.00 0.00 H new ATOM 0 HE ARG A 6 15.644 16.001 17.673 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.255 12.978 15.905 1.00 0.00 H new ATOM 0 HH12 ARG A 6 17.963 13.002 16.356 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.827 15.928 18.108 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.797 14.571 17.527 1.00 0.00 H new ATOM 100 N ARG A 7 16.350 18.893 12.988 1.00 0.00 N ATOM 101 CA ARG A 7 17.353 19.308 11.986 1.00 0.00 C ATOM 102 C ARG A 7 18.644 19.830 12.636 1.00 0.00 C ATOM 103 O ARG A 7 19.735 19.350 12.336 1.00 0.00 O ATOM 104 CB ARG A 7 16.721 20.350 11.040 1.00 0.00 C ATOM 105 CG ARG A 7 17.440 20.430 9.684 1.00 0.00 C ATOM 106 CD ARG A 7 16.997 19.289 8.759 1.00 0.00 C ATOM 107 NE ARG A 7 17.669 19.345 7.449 1.00 0.00 N ATOM 108 CZ ARG A 7 17.220 19.914 6.347 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.130 20.621 6.301 1.00 0.00 N ATOM 110 NH2 ARG A 7 17.890 19.768 5.248 1.00 0.00 N ATOM 0 H ARG A 7 15.878 19.680 13.432 1.00 0.00 H new ATOM 0 HA ARG A 7 17.649 18.434 11.405 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.673 20.099 10.877 1.00 0.00 H new ATOM 0 HB3 ARG A 7 16.744 21.330 11.517 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.228 21.389 9.212 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.518 20.382 9.837 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.212 18.332 9.236 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.918 19.338 8.615 1.00 0.00 H new ATOM 0 HE ARG A 7 18.582 18.894 7.388 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.575 20.758 7.146 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.830 21.038 5.420 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.750 19.220 5.244 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.557 20.201 4.387 1.00 0.00 H new ATOM 124 N CYS A 8 18.528 20.786 13.558 1.00 0.00 N ATOM 125 CA CYS A 8 19.650 21.544 14.123 1.00 0.00 C ATOM 126 C CYS A 8 20.669 20.664 14.873 1.00 0.00 C ATOM 127 O CYS A 8 21.875 20.789 14.658 1.00 0.00 O ATOM 128 CB CYS A 8 19.085 22.636 15.043 1.00 0.00 C ATOM 129 SG CYS A 8 20.299 23.883 15.546 1.00 0.00 S ATOM 0 H CYS A 8 17.626 21.064 13.945 1.00 0.00 H new ATOM 0 HA CYS A 8 20.206 21.988 13.297 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.259 23.133 14.534 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.672 22.166 15.936 1.00 0.00 H new ATOM 134 N GLU A 9 20.210 19.720 15.700 1.00 0.00 N ATOM 135 CA GLU A 9 21.087 18.855 16.504 1.00 0.00 C ATOM 136 C GLU A 9 21.918 17.887 15.647 1.00 0.00 C ATOM 137 O GLU A 9 23.026 17.510 16.039 1.00 0.00 O ATOM 138 CB GLU A 9 20.254 18.050 17.514 1.00 0.00 C ATOM 139 CG GLU A 9 19.618 18.924 18.608 1.00 0.00 C ATOM 140 CD GLU A 9 18.871 18.107 19.675 1.00 0.00 C ATOM 141 OE1 GLU A 9 18.079 17.191 19.336 1.00 0.00 O ATOM 142 OE2 GLU A 9 19.046 18.406 20.880 1.00 0.00 O ATOM 0 H GLU A 9 19.216 19.531 15.833 1.00 0.00 H new ATOM 0 HA GLU A 9 21.783 19.513 17.024 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.467 17.515 16.982 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.890 17.298 17.982 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.396 19.515 19.091 1.00 0.00 H new ATOM 0 HG3 GLU A 9 18.925 19.627 18.146 1.00 0.00 H new ATOM 149 N LEU A 10 21.409 17.504 14.471 1.00 0.00 N ATOM 150 CA LEU A 10 22.101 16.651 13.499 1.00 0.00 C ATOM 151 C LEU A 10 22.993 17.462 12.545 1.00 0.00 C ATOM 152 O LEU A 10 23.973 16.928 12.026 1.00 0.00 O ATOM 153 CB LEU A 10 21.055 15.830 12.723 1.00 0.00 C ATOM 154 CG LEU A 10 20.290 14.795 13.569 1.00 0.00 C ATOM 155 CD1 LEU A 10 19.171 14.180 12.733 1.00 0.00 C ATOM 156 CD2 LEU A 10 21.189 13.655 14.045 1.00 0.00 C ATOM 0 H LEU A 10 20.479 17.786 14.161 1.00 0.00 H new ATOM 0 HA LEU A 10 22.768 15.978 14.038 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.336 16.515 12.275 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.555 15.312 11.905 1.00 0.00 H new ATOM 0 HG LEU A 10 19.900 15.323 14.439 1.00 0.00 H new ATOM 0 HD11 LEU A 10 18.630 13.448 13.332 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.485 14.963 12.411 1.00 0.00 H new ATOM 0 HD13 LEU A 10 19.598 13.689 11.858 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.603 12.952 14.637 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.610 13.139 13.182 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.996 14.059 14.656 1.00 0.00 H new ATOM 168 N SER A 11 22.698 18.748 12.331 1.00 0.00 N ATOM 169 CA SER A 11 23.520 19.640 11.494 1.00 0.00 C ATOM 170 C SER A 11 24.679 20.284 12.262 1.00 0.00 C ATOM 171 O SER A 11 25.764 20.452 11.708 1.00 0.00 O ATOM 172 CB SER A 11 22.662 20.722 10.831 1.00 0.00 C ATOM 173 OG SER A 11 21.921 20.176 9.754 1.00 0.00 O ATOM 0 H SER A 11 21.880 19.205 12.733 1.00 0.00 H new ATOM 0 HA SER A 11 23.958 19.008 10.722 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.983 21.156 11.565 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.299 21.529 10.470 1.00 0.00 H new ATOM 0 HG SER A 11 21.377 20.879 9.342 1.00 0.00 H new ATOM 179 N CYS A 12 24.515 20.596 13.550 1.00 0.00 N ATOM 180 CA CYS A 12 25.612 21.117 14.369 1.00 0.00 C ATOM 181 C CYS A 12 26.659 20.036 14.700 1.00 0.00 C ATOM 182 O CYS A 12 27.864 20.308 14.649 1.00 0.00 O ATOM 183 CB CYS A 12 25.027 21.822 15.596 1.00 0.00 C ATOM 184 SG CYS A 12 24.406 23.473 15.182 1.00 0.00 S ATOM 0 H CYS A 12 23.631 20.497 14.049 1.00 0.00 H new ATOM 0 HA CYS A 12 26.173 21.859 13.801 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.217 21.221 16.010 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.791 21.903 16.369 1.00 0.00 H new ATOM 189 N ARG A 13 26.246 18.773 14.898 1.00 0.00 N ATOM 190 CA ARG A 13 27.163 17.627 15.052 1.00 0.00 C ATOM 191 C ARG A 13 27.902 17.225 13.757 1.00 0.00 C ATOM 192 O ARG A 13 28.833 16.418 13.829 1.00 0.00 O ATOM 193 CB ARG A 13 26.423 16.451 15.716 1.00 0.00 C ATOM 194 CG ARG A 13 26.008 16.698 17.183 1.00 0.00 C ATOM 195 CD ARG A 13 27.180 16.899 18.163 1.00 0.00 C ATOM 196 NE ARG A 13 26.741 16.744 19.565 1.00 0.00 N ATOM 197 CZ ARG A 13 27.301 17.214 20.666 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.365 17.964 20.671 1.00 0.00 N ATOM 199 NH2 ARG A 13 26.770 16.902 21.806 1.00 0.00 N ATOM 0 H ARG A 13 25.261 18.515 14.956 1.00 0.00 H new ATOM 0 HA ARG A 13 27.968 17.947 15.713 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.530 16.225 15.133 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.061 15.568 15.677 1.00 0.00 H new ATOM 0 HG2 ARG A 13 25.367 17.579 17.221 1.00 0.00 H new ATOM 0 HG3 ARG A 13 25.410 15.853 17.523 1.00 0.00 H new ATOM 0 HD2 ARG A 13 27.967 16.177 17.944 1.00 0.00 H new ATOM 0 HD3 ARG A 13 27.609 17.891 18.022 1.00 0.00 H new ATOM 0 HE ARG A 13 25.889 16.200 19.702 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.813 18.219 19.791 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.751 18.296 21.555 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.941 16.308 21.837 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.181 17.250 22.672 1.00 0.00 H new ATOM 213 N SER A 14 27.596 17.841 12.609 1.00 0.00 N ATOM 214 CA SER A 14 28.382 17.712 11.366 1.00 0.00 C ATOM 215 C SER A 14 29.759 18.386 11.473 1.00 0.00 C ATOM 216 O SER A 14 30.744 17.867 10.943 1.00 0.00 O ATOM 217 CB SER A 14 27.627 18.314 10.177 1.00 0.00 C ATOM 218 OG SER A 14 26.283 17.883 10.145 1.00 0.00 O ATOM 0 H SER A 14 26.785 18.452 12.511 1.00 0.00 H new ATOM 0 HA SER A 14 28.532 16.644 11.209 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.660 19.402 10.237 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.123 18.031 9.249 1.00 0.00 H new ATOM 0 HG SER A 14 25.828 18.286 9.376 1.00 0.00 H new ATOM 224 N LEU A 15 29.845 19.499 12.218 1.00 0.00 N ATOM 225 CA LEU A 15 31.093 20.011 12.799 1.00 0.00 C ATOM 226 C LEU A 15 31.449 19.231 14.072 1.00 0.00 C ATOM 227 O LEU A 15 32.586 18.795 14.251 1.00 0.00 O ATOM 228 CB LEU A 15 30.935 21.508 13.155 1.00 0.00 C ATOM 229 CG LEU A 15 31.130 22.491 11.994 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.654 23.887 12.394 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.601 22.595 11.582 1.00 0.00 C ATOM 0 H LEU A 15 29.034 20.078 12.437 1.00 0.00 H new ATOM 0 HA LEU A 15 31.889 19.888 12.065 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.940 21.660 13.573 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.651 21.754 13.939 1.00 0.00 H new ATOM 0 HG LEU A 15 30.546 22.110 11.156 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.799 24.574 11.560 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.596 23.850 12.654 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.227 24.234 13.254 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.699 23.301 10.757 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.192 22.943 12.429 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.961 21.616 11.266 1.00 0.00 H new ATOM 243 N GLY A 16 30.465 19.061 14.957 1.00 0.00 N ATOM 244 CA GLY A 16 30.622 18.471 16.290 1.00 0.00 C ATOM 245 C GLY A 16 29.950 19.274 17.413 1.00 0.00 C ATOM 246 O GLY A 16 29.955 18.827 18.558 1.00 0.00 O ATOM 0 H GLY A 16 29.504 19.339 14.760 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.208 17.463 16.281 1.00 0.00 H new ATOM 0 HA3 GLY A 16 31.685 18.377 16.511 1.00 0.00 H new ATOM 250 N LEU A 17 29.358 20.437 17.119 1.00 0.00 N ATOM 251 CA LEU A 17 28.780 21.356 18.109 1.00 0.00 C ATOM 252 C LEU A 17 27.456 20.809 18.685 1.00 0.00 C ATOM 253 O LEU A 17 26.675 20.185 17.965 1.00 0.00 O ATOM 254 CB LEU A 17 28.566 22.775 17.520 1.00 0.00 C ATOM 255 CG LEU A 17 29.412 23.240 16.318 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.985 24.656 15.930 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.922 23.252 16.556 1.00 0.00 C ATOM 0 H LEU A 17 29.265 20.775 16.161 1.00 0.00 H new ATOM 0 HA LEU A 17 29.500 21.434 18.923 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.518 22.852 17.230 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.727 23.490 18.327 1.00 0.00 H new ATOM 0 HG LEU A 17 29.227 22.509 15.530 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.578 24.995 15.080 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.929 24.656 15.659 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.143 25.328 16.774 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.430 23.593 15.654 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.155 23.926 17.380 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.259 22.246 16.804 1.00 0.00 H new ATOM 269 N LEU A 18 27.186 21.074 19.963 1.00 0.00 N ATOM 270 CA LEU A 18 25.990 20.723 20.705 1.00 0.00 C ATOM 271 C LEU A 18 24.881 21.754 20.434 1.00 0.00 C ATOM 272 O LEU A 18 25.125 22.950 20.588 1.00 0.00 O ATOM 273 CB LEU A 18 26.463 20.736 22.168 1.00 0.00 C ATOM 274 CG LEU A 18 25.353 20.713 23.208 1.00 0.00 C ATOM 275 CD1 LEU A 18 24.560 19.409 23.148 1.00 0.00 C ATOM 276 CD2 LEU A 18 25.944 20.844 24.612 1.00 0.00 C ATOM 0 H LEU A 18 27.854 21.579 20.545 1.00 0.00 H new ATOM 0 HA LEU A 18 25.560 19.760 20.429 1.00 0.00 H new ATOM 0 HB2 LEU A 18 27.110 19.874 22.332 1.00 0.00 H new ATOM 0 HB3 LEU A 18 27.071 21.626 22.329 1.00 0.00 H new ATOM 0 HG LEU A 18 24.689 21.550 22.991 1.00 0.00 H new ATOM 0 HD11 LEU A 18 23.775 19.425 23.904 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.111 19.301 22.161 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.228 18.568 23.336 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.140 20.826 25.348 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.625 20.014 24.799 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.488 21.785 24.691 1.00 0.00 H new ATOM 288 N GLY A 19 23.677 21.312 20.061 1.00 0.00 N ATOM 289 CA GLY A 19 22.523 22.190 19.820 1.00 0.00 C ATOM 290 C GLY A 19 21.728 22.571 21.080 1.00 0.00 C ATOM 291 O GLY A 19 21.493 21.737 21.956 1.00 0.00 O ATOM 0 H GLY A 19 23.471 20.324 19.916 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.873 23.103 19.339 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.850 21.698 19.118 1.00 0.00 H new ATOM 295 N LYS A 20 21.278 23.829 21.150 1.00 0.00 N ATOM 296 CA LYS A 20 20.394 24.420 22.173 1.00 0.00 C ATOM 297 C LYS A 20 19.160 25.057 21.520 1.00 0.00 C ATOM 298 O LYS A 20 19.274 25.700 20.479 1.00 0.00 O ATOM 299 CB LYS A 20 21.131 25.516 22.977 1.00 0.00 C ATOM 300 CG LYS A 20 21.883 25.040 24.227 1.00 0.00 C ATOM 301 CD LYS A 20 23.249 24.397 23.954 1.00 0.00 C ATOM 302 CE LYS A 20 24.019 24.136 25.259 1.00 0.00 C ATOM 303 NZ LYS A 20 23.276 23.254 26.189 1.00 0.00 N ATOM 0 H LYS A 20 21.539 24.515 20.442 1.00 0.00 H new ATOM 0 HA LYS A 20 20.091 23.613 22.841 1.00 0.00 H new ATOM 0 HB2 LYS A 20 21.843 26.009 22.314 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.403 26.269 23.279 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.025 25.891 24.894 1.00 0.00 H new ATOM 0 HG3 LYS A 20 21.259 24.321 24.757 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.110 23.458 23.418 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.837 25.049 23.308 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.982 23.682 25.024 1.00 0.00 H new ATOM 0 HE3 LYS A 20 24.226 25.086 25.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 23.883 23.013 26.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 22.425 23.746 26.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 22.997 22.383 25.694 1.00 0.00 H new ATOM 317 N CYS A 21 18.010 24.981 22.189 1.00 0.00 N ATOM 318 CA CYS A 21 16.813 25.761 21.875 1.00 0.00 C ATOM 319 C CYS A 21 16.690 26.940 22.844 1.00 0.00 C ATOM 320 O CYS A 21 16.456 26.726 24.037 1.00 0.00 O ATOM 321 CB CYS A 21 15.586 24.849 21.971 1.00 0.00 C ATOM 322 SG CYS A 21 14.004 25.607 21.514 1.00 0.00 S ATOM 0 H CYS A 21 17.882 24.358 22.986 1.00 0.00 H new ATOM 0 HA CYS A 21 16.883 26.160 20.863 1.00 0.00 H new ATOM 0 HB2 CYS A 21 15.750 23.982 21.332 1.00 0.00 H new ATOM 0 HB3 CYS A 21 15.509 24.481 22.994 1.00 0.00 H new ATOM 327 N ILE A 22 16.820 28.177 22.353 1.00 0.00 N ATOM 328 CA ILE A 22 16.783 29.379 23.211 1.00 0.00 C ATOM 329 C ILE A 22 15.387 30.007 23.363 1.00 0.00 C ATOM 330 O ILE A 22 15.255 31.056 23.998 1.00 0.00 O ATOM 331 CB ILE A 22 17.913 30.371 22.896 1.00 0.00 C ATOM 332 CG1 ILE A 22 17.770 31.015 21.508 1.00 0.00 C ATOM 333 CG2 ILE A 22 19.284 29.683 23.064 1.00 0.00 C ATOM 334 CD1 ILE A 22 18.561 32.317 21.454 1.00 0.00 C ATOM 0 H ILE A 22 16.953 28.378 21.362 1.00 0.00 H new ATOM 0 HA ILE A 22 16.999 29.026 24.220 1.00 0.00 H new ATOM 0 HB ILE A 22 17.840 31.189 23.613 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.130 30.329 20.741 1.00 0.00 H new ATOM 0 HG13 ILE A 22 16.719 31.209 21.295 1.00 0.00 H new ATOM 0 HG21 ILE A 22 20.078 30.395 22.838 1.00 0.00 H new ATOM 0 HG22 ILE A 22 19.392 29.332 24.090 1.00 0.00 H new ATOM 0 HG23 ILE A 22 19.352 28.835 22.382 1.00 0.00 H new ATOM 0 HD11 ILE A 22 18.454 32.767 20.467 1.00 0.00 H new ATOM 0 HD12 ILE A 22 18.181 33.005 22.209 1.00 0.00 H new ATOM 0 HD13 ILE A 22 19.614 32.111 21.647 1.00 0.00 H new ATOM 346 N GLY A 23 14.350 29.349 22.835 1.00 0.00 N ATOM 347 CA GLY A 23 12.932 29.675 23.019 1.00 0.00 C ATOM 348 C GLY A 23 12.090 29.160 21.849 1.00 0.00 C ATOM 349 O GLY A 23 11.277 28.249 22.010 1.00 0.00 O ATOM 0 H GLY A 23 14.484 28.533 22.237 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.573 29.236 23.950 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.813 30.755 23.109 1.00 0.00 H new ATOM 353 N GLU A 24 12.347 29.712 20.664 1.00 0.00 N ATOM 354 CA GLU A 24 11.812 29.270 19.360 1.00 0.00 C ATOM 355 C GLU A 24 12.907 29.144 18.280 1.00 0.00 C ATOM 356 O GLU A 24 12.670 28.542 17.232 1.00 0.00 O ATOM 357 CB GLU A 24 10.715 30.241 18.876 1.00 0.00 C ATOM 358 CG GLU A 24 9.458 30.196 19.753 1.00 0.00 C ATOM 359 CD GLU A 24 8.315 31.051 19.187 1.00 0.00 C ATOM 360 OE1 GLU A 24 8.362 32.302 19.306 1.00 0.00 O ATOM 361 OE2 GLU A 24 7.332 30.469 18.662 1.00 0.00 O ATOM 0 H GLU A 24 12.963 30.520 20.574 1.00 0.00 H new ATOM 0 HA GLU A 24 11.389 28.277 19.513 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.112 31.256 18.868 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.446 29.996 17.849 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.122 29.163 19.848 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.706 30.544 20.756 1.00 0.00 H new ATOM 368 N GLU A 25 14.114 29.673 18.519 1.00 0.00 N ATOM 369 CA GLU A 25 15.256 29.575 17.599 1.00 0.00 C ATOM 370 C GLU A 25 16.421 28.754 18.184 1.00 0.00 C ATOM 371 O GLU A 25 16.649 28.739 19.398 1.00 0.00 O ATOM 372 CB GLU A 25 15.706 30.970 17.131 1.00 0.00 C ATOM 373 CG GLU A 25 14.584 31.749 16.423 1.00 0.00 C ATOM 374 CD GLU A 25 15.124 32.969 15.669 1.00 0.00 C ATOM 375 OE1 GLU A 25 15.525 33.961 16.326 1.00 0.00 O ATOM 376 OE2 GLU A 25 15.148 32.951 14.411 1.00 0.00 O ATOM 0 H GLU A 25 14.329 30.190 19.372 1.00 0.00 H new ATOM 0 HA GLU A 25 14.916 29.024 16.722 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.054 31.543 17.991 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.554 30.866 16.454 1.00 0.00 H new ATOM 0 HG2 GLU A 25 14.069 31.089 15.725 1.00 0.00 H new ATOM 0 HG3 GLU A 25 13.847 32.073 17.158 1.00 0.00 H new ATOM 383 N CYS A 26 17.162 28.065 17.311 1.00 0.00 N ATOM 384 CA CYS A 26 18.314 27.240 17.673 1.00 0.00 C ATOM 385 C CYS A 26 19.620 28.056 17.785 1.00 0.00 C ATOM 386 O CYS A 26 19.824 29.025 17.050 1.00 0.00 O ATOM 387 CB CYS A 26 18.467 26.094 16.661 1.00 0.00 C ATOM 388 SG CYS A 26 19.524 24.731 17.233 1.00 0.00 S ATOM 0 H CYS A 26 16.971 28.067 16.309 1.00 0.00 H new ATOM 0 HA CYS A 26 18.126 26.828 18.664 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.479 25.698 16.425 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.879 26.495 15.735 1.00 0.00 H new ATOM 393 N LYS A 27 20.529 27.619 18.663 1.00 0.00 N ATOM 394 CA LYS A 27 21.943 28.027 18.796 1.00 0.00 C ATOM 395 C LYS A 27 22.803 26.774 19.008 1.00 0.00 C ATOM 396 O LYS A 27 22.261 25.741 19.393 1.00 0.00 O ATOM 397 CB LYS A 27 22.107 28.987 19.991 1.00 0.00 C ATOM 398 CG LYS A 27 21.373 30.333 19.854 1.00 0.00 C ATOM 399 CD LYS A 27 21.896 31.166 18.679 1.00 0.00 C ATOM 400 CE LYS A 27 21.308 32.577 18.716 1.00 0.00 C ATOM 401 NZ LYS A 27 21.799 33.413 17.595 1.00 0.00 N ATOM 0 H LYS A 27 20.281 26.914 19.357 1.00 0.00 H new ATOM 0 HA LYS A 27 22.262 28.544 17.891 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.750 28.486 20.891 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.169 29.183 20.136 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.307 30.150 19.720 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.486 30.901 20.777 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.984 31.218 18.719 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.635 30.682 17.738 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.220 32.518 18.675 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.565 33.052 19.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.376 34.361 17.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.835 33.492 17.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.531 32.974 16.691 1.00 0.00 H new ATOM 415 N CYS A 28 24.122 26.831 18.813 1.00 0.00 N ATOM 416 CA CYS A 28 25.007 25.692 19.040 1.00 0.00 C ATOM 417 C CYS A 28 26.351 26.134 19.612 1.00 0.00 C ATOM 418 O CYS A 28 26.768 27.287 19.449 1.00 0.00 O ATOM 419 CB CYS A 28 25.238 24.877 17.764 1.00 0.00 C ATOM 420 SG CYS A 28 23.751 24.235 16.946 1.00 0.00 S ATOM 0 H CYS A 28 24.605 27.670 18.493 1.00 0.00 H new ATOM 0 HA CYS A 28 24.503 25.055 19.767 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.779 25.500 17.052 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.886 24.035 18.007 1.00 0.00 H new ATOM 425 N VAL A 29 27.013 25.209 20.304 1.00 0.00 N ATOM 426 CA VAL A 29 28.169 25.492 21.160 1.00 0.00 C ATOM 427 C VAL A 29 29.210 24.353 21.122 1.00 0.00 C ATOM 428 O VAL A 29 28.826 23.196 20.937 1.00 0.00 O ATOM 429 CB VAL A 29 27.688 25.761 22.594 1.00 0.00 C ATOM 430 CG1 VAL A 29 26.816 27.009 22.738 1.00 0.00 C ATOM 431 CG2 VAL A 29 26.938 24.579 23.220 1.00 0.00 C ATOM 0 H VAL A 29 26.758 24.222 20.287 1.00 0.00 H new ATOM 0 HA VAL A 29 28.671 26.381 20.778 1.00 0.00 H new ATOM 0 HB VAL A 29 28.621 25.923 23.133 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.519 27.127 23.780 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.380 27.886 22.420 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.927 26.905 22.117 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.628 24.840 24.232 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.058 24.347 22.619 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.594 23.709 23.254 1.00 0.00 H new ATOM 441 N PRO A 30 30.522 24.626 21.260 1.00 0.00 N ATOM 442 CA PRO A 30 31.589 23.683 20.896 1.00 0.00 C ATOM 443 C PRO A 30 31.950 22.675 22.006 1.00 0.00 C ATOM 444 O PRO A 30 33.134 22.478 22.294 1.00 0.00 O ATOM 445 CB PRO A 30 32.760 24.581 20.469 1.00 0.00 C ATOM 446 CG PRO A 30 32.624 25.758 21.430 1.00 0.00 C ATOM 447 CD PRO A 30 31.105 25.944 21.508 1.00 0.00 C ATOM 0 HA PRO A 30 31.274 23.016 20.093 1.00 0.00 H new ATOM 0 HB2 PRO A 30 33.721 24.077 20.575 1.00 0.00 H new ATOM 0 HB3 PRO A 30 32.677 24.893 19.428 1.00 0.00 H new ATOM 0 HG2 PRO A 30 33.057 25.538 22.406 1.00 0.00 H new ATOM 0 HG3 PRO A 30 33.124 26.650 21.053 1.00 0.00 H new ATOM 0 HD2 PRO A 30 30.809 26.324 22.486 1.00 0.00 H new ATOM 0 HD3 PRO A 30 30.762 26.667 20.768 1.00 0.00 H new ATOM 455 N TYR A 31 30.952 22.066 22.660 1.00 0.00 N ATOM 456 CA TYR A 31 31.143 21.066 23.730 1.00 0.00 C ATOM 457 C TYR A 31 30.146 19.897 23.680 1.00 0.00 C ATOM 458 O TYR A 31 29.746 19.346 24.736 1.00 0.00 O ATOM 459 CB TYR A 31 31.264 21.782 25.093 1.00 0.00 C ATOM 460 CG TYR A 31 30.260 22.877 25.415 1.00 0.00 C ATOM 461 CD1 TYR A 31 28.970 22.548 25.867 1.00 0.00 C ATOM 462 CD2 TYR A 31 30.654 24.228 25.362 1.00 0.00 C ATOM 463 CE1 TYR A 31 28.088 23.557 26.300 1.00 0.00 C ATOM 464 CE2 TYR A 31 29.777 25.245 25.790 1.00 0.00 C ATOM 465 CZ TYR A 31 28.496 24.910 26.279 1.00 0.00 C ATOM 466 OH TYR A 31 27.654 25.879 26.728 1.00 0.00 O ATOM 467 OXT TYR A 31 29.892 19.422 22.549 1.00 0.00 O ATOM 0 H TYR A 31 29.970 22.255 22.460 1.00 0.00 H new ATOM 0 HA TYR A 31 32.089 20.552 23.560 1.00 0.00 H new ATOM 0 HB2 TYR A 31 31.196 21.026 25.875 1.00 0.00 H new ATOM 0 HB3 TYR A 31 32.262 22.215 25.155 1.00 0.00 H new ATOM 0 HD1 TYR A 31 28.654 21.516 25.882 1.00 0.00 H new ATOM 0 HD2 TYR A 31 31.635 24.487 24.991 1.00 0.00 H new ATOM 0 HE1 TYR A 31 27.099 23.297 26.648 1.00 0.00 H new ATOM 0 HE2 TYR A 31 30.085 26.279 25.744 1.00 0.00 H new ATOM 0 HH TYR A 31 28.088 26.754 26.646 1.00 0.00 H new