USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 219 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 6 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= -0.011 USER MOD Single : A 29 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.114) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 11.968 22.566 22.772 1.00 0.00 N ATOM 62 CA ASN A 6 11.664 21.565 21.742 1.00 0.00 C ATOM 63 C ASN A 6 12.786 21.598 20.694 1.00 0.00 C ATOM 64 O ASN A 6 13.407 22.652 20.515 1.00 0.00 O ATOM 65 CB ASN A 6 10.305 21.896 21.088 1.00 0.00 C ATOM 66 CG ASN A 6 9.119 21.724 22.023 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.202 21.189 23.120 1.00 0.00 O ATOM 68 ND2 ASN A 6 7.962 22.177 21.618 1.00 0.00 N ATOM 0 HA ASN A 6 11.602 20.569 22.181 1.00 0.00 H new ATOM 0 HB2 ASN A 6 10.326 22.924 20.728 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.165 21.256 20.217 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.140 22.083 22.215 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.881 22.625 20.705 1.00 0.00 H new ATOM 75 N LEU A 7 13.032 20.510 19.951 1.00 0.00 N ATOM 76 CA LEU A 7 14.001 20.546 18.846 1.00 0.00 C ATOM 77 C LEU A 7 13.654 21.657 17.859 1.00 0.00 C ATOM 78 O LEU A 7 14.490 22.526 17.643 1.00 0.00 O ATOM 79 CB LEU A 7 14.158 19.165 18.191 1.00 0.00 C ATOM 80 CG LEU A 7 15.205 19.164 17.059 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.870 17.787 17.007 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.606 19.426 15.673 1.00 0.00 C ATOM 0 H LEU A 7 12.581 19.606 20.091 1.00 0.00 H new ATOM 0 HA LEU A 7 14.984 20.791 19.249 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.447 18.437 18.949 1.00 0.00 H new ATOM 0 HB3 LEU A 7 13.196 18.844 17.792 1.00 0.00 H new ATOM 0 HG LEU A 7 15.906 19.968 17.284 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.614 17.772 16.210 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.356 17.581 17.961 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.115 17.025 16.813 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.399 19.411 14.925 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.874 18.653 15.441 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.119 20.401 15.666 1.00 0.00 H new ATOM 94 N ARG A 8 12.411 21.715 17.372 1.00 0.00 N ATOM 95 CA ARG A 8 11.929 22.699 16.387 1.00 0.00 C ATOM 96 C ARG A 8 12.296 24.145 16.709 1.00 0.00 C ATOM 97 O ARG A 8 12.715 24.902 15.837 1.00 0.00 O ATOM 98 CB ARG A 8 10.396 22.566 16.324 1.00 0.00 C ATOM 99 CG ARG A 8 9.702 23.417 15.248 1.00 0.00 C ATOM 100 CD ARG A 8 9.936 22.841 13.853 1.00 0.00 C ATOM 101 NE ARG A 8 11.169 23.340 13.207 1.00 0.00 N ATOM 102 CZ ARG A 8 11.284 24.314 12.324 1.00 0.00 C ATOM 103 NH1 ARG A 8 10.298 25.085 11.981 1.00 0.00 N ATOM 104 NH2 ARG A 8 12.425 24.501 11.734 1.00 0.00 N ATOM 0 H ARG A 8 11.685 21.058 17.659 1.00 0.00 H new ATOM 0 HA ARG A 8 12.414 22.480 15.436 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.146 21.519 16.152 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.985 22.836 17.297 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.632 23.463 15.451 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.078 24.439 15.290 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.985 21.754 13.921 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.081 23.082 13.221 1.00 0.00 H new ATOM 0 HE ARG A 8 12.036 22.875 13.477 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.378 24.953 12.400 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.444 25.823 11.292 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.218 23.899 11.955 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.528 25.250 11.049 1.00 0.00 H new ATOM 118 N ARG A 9 12.148 24.517 17.979 1.00 0.00 N ATOM 119 CA ARG A 9 12.296 25.891 18.466 1.00 0.00 C ATOM 120 C ARG A 9 13.669 26.168 19.090 1.00 0.00 C ATOM 121 O ARG A 9 14.033 27.333 19.265 1.00 0.00 O ATOM 122 CB ARG A 9 11.091 26.182 19.363 1.00 0.00 C ATOM 123 CG ARG A 9 10.895 27.674 19.667 1.00 0.00 C ATOM 124 CD ARG A 9 9.549 27.915 20.365 1.00 0.00 C ATOM 125 NE ARG A 9 9.401 27.078 21.574 1.00 0.00 N ATOM 126 CZ ARG A 9 8.351 26.349 21.912 1.00 0.00 C ATOM 127 NH1 ARG A 9 7.210 26.416 21.293 1.00 0.00 N ATOM 128 NH2 ARG A 9 8.414 25.498 22.894 1.00 0.00 N ATOM 0 H ARG A 9 11.916 23.855 18.719 1.00 0.00 H new ATOM 0 HA ARG A 9 12.287 26.601 17.639 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.191 25.796 18.884 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.209 25.641 20.302 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.707 28.031 20.300 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.938 28.247 18.741 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.464 28.967 20.638 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.736 27.699 19.672 1.00 0.00 H new ATOM 0 HE ARG A 9 10.193 27.061 22.216 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.094 27.054 20.506 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.431 25.831 21.595 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.283 25.385 23.416 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.595 24.943 23.142 1.00 0.00 H new ATOM 142 N CYS A 10 14.499 25.139 19.288 1.00 0.00 N ATOM 143 CA CYS A 10 15.949 25.330 19.316 1.00 0.00 C ATOM 144 C CYS A 10 16.502 25.518 17.891 1.00 0.00 C ATOM 145 O CYS A 10 17.395 26.335 17.665 1.00 0.00 O ATOM 146 CB CYS A 10 16.622 24.128 19.987 1.00 0.00 C ATOM 147 SG CYS A 10 18.377 24.491 20.299 1.00 0.00 S ATOM 0 H CYS A 10 14.194 24.176 19.430 1.00 0.00 H new ATOM 0 HA CYS A 10 16.168 26.230 19.891 1.00 0.00 H new ATOM 0 HB2 CYS A 10 16.118 23.896 20.925 1.00 0.00 H new ATOM 0 HB3 CYS A 10 16.532 23.248 19.350 1.00 0.00 H new ATOM 152 N GLU A 11 15.938 24.782 16.923 1.00 0.00 N ATOM 153 CA GLU A 11 16.444 24.632 15.560 1.00 0.00 C ATOM 154 C GLU A 11 16.752 25.988 14.920 1.00 0.00 C ATOM 155 O GLU A 11 17.836 26.206 14.394 1.00 0.00 O ATOM 156 CB GLU A 11 15.456 23.817 14.699 1.00 0.00 C ATOM 157 CG GLU A 11 16.145 23.008 13.603 1.00 0.00 C ATOM 158 CD GLU A 11 15.173 22.579 12.494 1.00 0.00 C ATOM 159 OE1 GLU A 11 13.950 22.412 12.722 1.00 0.00 O ATOM 160 OE2 GLU A 11 15.627 22.480 11.328 1.00 0.00 O ATOM 0 H GLU A 11 15.080 24.254 17.080 1.00 0.00 H new ATOM 0 HA GLU A 11 17.383 24.081 15.612 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.894 23.141 15.343 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.735 24.496 14.243 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.949 23.601 13.168 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.604 22.123 14.043 1.00 0.00 H new ATOM 167 N LEU A 12 15.809 26.914 15.032 1.00 0.00 N ATOM 168 CA LEU A 12 15.786 28.212 14.366 1.00 0.00 C ATOM 169 C LEU A 12 16.759 29.247 14.946 1.00 0.00 C ATOM 170 O LEU A 12 17.405 29.961 14.174 1.00 0.00 O ATOM 171 CB LEU A 12 14.337 28.685 14.452 1.00 0.00 C ATOM 172 CG LEU A 12 13.408 27.841 13.563 1.00 0.00 C ATOM 173 CD1 LEU A 12 11.953 28.067 13.966 1.00 0.00 C ATOM 174 CD2 LEU A 12 13.535 28.219 12.090 1.00 0.00 C ATOM 0 H LEU A 12 14.991 26.772 15.625 1.00 0.00 H new ATOM 0 HA LEU A 12 16.131 28.103 13.338 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.998 28.631 15.486 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.277 29.731 14.151 1.00 0.00 H new ATOM 0 HG LEU A 12 13.701 26.800 13.699 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.302 27.466 13.331 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.814 27.776 15.007 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.702 29.121 13.847 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.863 27.600 11.496 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.272 29.269 11.960 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.562 28.059 11.760 1.00 0.00 H new ATOM 186 N SER A 13 16.942 29.276 16.270 1.00 0.00 N ATOM 187 CA SER A 13 17.968 30.105 16.929 1.00 0.00 C ATOM 188 C SER A 13 19.383 29.607 16.612 1.00 0.00 C ATOM 189 O SER A 13 20.338 30.380 16.537 1.00 0.00 O ATOM 190 CB SER A 13 17.776 30.099 18.452 1.00 0.00 C ATOM 191 OG SER A 13 16.417 30.290 18.804 1.00 0.00 O ATOM 0 H SER A 13 16.383 28.725 16.921 1.00 0.00 H new ATOM 0 HA SER A 13 17.852 31.118 16.544 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.129 29.152 18.861 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.383 30.886 18.900 1.00 0.00 H new ATOM 0 HG SER A 13 16.327 30.280 19.780 1.00 0.00 H new ATOM 197 N CYS A 14 19.514 28.303 16.377 1.00 0.00 N ATOM 198 CA CYS A 14 20.735 27.655 15.914 1.00 0.00 C ATOM 199 C CYS A 14 20.985 27.787 14.405 1.00 0.00 C ATOM 200 O CYS A 14 22.119 27.646 13.950 1.00 0.00 O ATOM 201 CB CYS A 14 20.616 26.194 16.304 1.00 0.00 C ATOM 202 SG CYS A 14 20.896 25.838 18.055 1.00 0.00 S ATOM 0 H CYS A 14 18.744 27.647 16.509 1.00 0.00 H new ATOM 0 HA CYS A 14 21.590 28.146 16.378 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.621 25.842 16.033 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.329 25.618 15.714 1.00 0.00 H new ATOM 207 N ARG A 15 19.964 28.093 13.603 1.00 0.00 N ATOM 208 CA ARG A 15 20.119 28.265 12.149 1.00 0.00 C ATOM 209 C ARG A 15 20.615 29.635 11.722 1.00 0.00 C ATOM 210 O ARG A 15 21.248 29.731 10.671 1.00 0.00 O ATOM 211 CB ARG A 15 18.770 28.006 11.529 1.00 0.00 C ATOM 212 CG ARG A 15 18.554 26.499 11.342 1.00 0.00 C ATOM 213 CD ARG A 15 17.116 26.191 10.910 1.00 0.00 C ATOM 214 NE ARG A 15 16.991 24.799 10.447 1.00 0.00 N ATOM 215 CZ ARG A 15 17.504 24.266 9.354 1.00 0.00 C ATOM 216 NH1 ARG A 15 18.069 24.968 8.415 1.00 0.00 N ATOM 217 NH2 ARG A 15 17.435 22.976 9.231 1.00 0.00 N ATOM 0 H ARG A 15 19.010 28.229 13.936 1.00 0.00 H new ATOM 0 HA ARG A 15 20.886 27.567 11.813 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.985 28.417 12.163 1.00 0.00 H new ATOM 0 HB3 ARG A 15 18.700 28.513 10.567 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.250 26.120 10.593 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.775 25.979 12.274 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.437 26.363 11.745 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.818 26.872 10.112 1.00 0.00 H new ATOM 0 HE ARG A 15 16.445 24.174 11.040 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.131 25.982 8.504 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.450 24.504 7.590 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.997 22.417 9.963 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.819 22.521 8.402 1.00 0.00 H new ATOM 231 N SER A 16 20.469 30.638 12.594 1.00 0.00 N ATOM 232 CA SER A 16 21.187 31.927 12.569 1.00 0.00 C ATOM 233 C SER A 16 22.710 31.802 12.404 1.00 0.00 C ATOM 234 O SER A 16 23.388 32.807 12.211 1.00 0.00 O ATOM 235 CB SER A 16 20.951 32.626 13.916 1.00 0.00 C ATOM 236 OG SER A 16 19.582 32.893 14.138 1.00 0.00 O ATOM 0 H SER A 16 19.817 30.575 13.376 1.00 0.00 H new ATOM 0 HA SER A 16 20.803 32.474 11.708 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.334 32.000 14.722 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.512 33.560 13.944 1.00 0.00 H new ATOM 0 HG SER A 16 19.472 33.336 15.005 1.00 0.00 H new ATOM 242 N LEU A 17 23.236 30.583 12.536 1.00 0.00 N ATOM 243 CA LEU A 17 24.638 30.222 12.716 1.00 0.00 C ATOM 244 C LEU A 17 25.160 29.314 11.585 1.00 0.00 C ATOM 245 O LEU A 17 26.318 28.900 11.610 1.00 0.00 O ATOM 246 CB LEU A 17 24.735 29.469 14.058 1.00 0.00 C ATOM 247 CG LEU A 17 23.787 29.909 15.197 1.00 0.00 C ATOM 248 CD1 LEU A 17 24.066 29.005 16.400 1.00 0.00 C ATOM 249 CD2 LEU A 17 24.075 31.347 15.632 1.00 0.00 C ATOM 0 H LEU A 17 22.640 29.756 12.518 1.00 0.00 H new ATOM 0 HA LEU A 17 25.247 31.126 12.702 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.557 28.411 13.863 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.759 29.559 14.420 1.00 0.00 H new ATOM 0 HG LEU A 17 22.757 29.841 14.848 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.413 29.287 17.226 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.877 27.967 16.127 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.106 29.116 16.705 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.393 31.628 16.434 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.103 31.421 15.987 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.935 32.018 14.785 1.00 0.00 H new ATOM 261 N GLY A 18 24.287 28.914 10.651 1.00 0.00 N ATOM 262 CA GLY A 18 24.566 27.829 9.704 1.00 0.00 C ATOM 263 C GLY A 18 24.504 26.425 10.326 1.00 0.00 C ATOM 264 O GLY A 18 25.090 25.495 9.764 1.00 0.00 O ATOM 0 H GLY A 18 23.366 29.335 10.531 1.00 0.00 H new ATOM 0 HA2 GLY A 18 23.850 27.884 8.884 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.556 27.981 9.274 1.00 0.00 H new ATOM 268 N LEU A 19 23.851 26.267 11.488 1.00 0.00 N ATOM 269 CA LEU A 19 23.764 25.024 12.270 1.00 0.00 C ATOM 270 C LEU A 19 22.304 24.570 12.481 1.00 0.00 C ATOM 271 O LEU A 19 21.357 25.266 12.136 1.00 0.00 O ATOM 272 CB LEU A 19 24.466 25.204 13.632 1.00 0.00 C ATOM 273 CG LEU A 19 25.901 25.751 13.615 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.398 25.889 15.050 1.00 0.00 C ATOM 275 CD2 LEU A 19 26.880 24.839 12.888 1.00 0.00 C ATOM 0 H LEU A 19 23.347 27.037 11.928 1.00 0.00 H new ATOM 0 HA LEU A 19 24.269 24.244 11.700 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.857 25.873 14.240 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.479 24.238 14.136 1.00 0.00 H new ATOM 0 HG LEU A 19 25.863 26.706 13.091 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.417 26.277 15.047 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.750 26.575 15.595 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.383 24.913 15.536 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.876 25.282 12.911 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.904 23.866 13.379 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.562 24.715 11.853 1.00 0.00 H new ATOM 287 N LEU A 20 22.123 23.388 13.064 1.00 0.00 N ATOM 288 CA LEU A 20 20.840 22.753 13.364 1.00 0.00 C ATOM 289 C LEU A 20 20.707 22.599 14.875 1.00 0.00 C ATOM 290 O LEU A 20 21.447 21.832 15.482 1.00 0.00 O ATOM 291 CB LEU A 20 20.816 21.380 12.674 1.00 0.00 C ATOM 292 CG LEU A 20 19.620 20.495 13.053 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.437 20.838 12.152 1.00 0.00 C ATOM 294 CD2 LEU A 20 19.957 19.015 12.878 1.00 0.00 C ATOM 0 H LEU A 20 22.913 22.813 13.357 1.00 0.00 H new ATOM 0 HA LEU A 20 20.007 23.356 13.002 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.812 21.531 11.594 1.00 0.00 H new ATOM 0 HB3 LEU A 20 21.736 20.849 12.918 1.00 0.00 H new ATOM 0 HG LEU A 20 19.374 20.679 14.099 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.585 20.212 12.417 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.172 21.887 12.283 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.708 20.660 11.111 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.093 18.410 13.153 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.219 18.822 11.838 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.800 18.756 13.518 1.00 0.00 H new ATOM 306 N GLY A 21 19.755 23.296 15.482 1.00 0.00 N ATOM 307 CA GLY A 21 19.454 23.158 16.912 1.00 0.00 C ATOM 308 C GLY A 21 18.724 21.859 17.215 1.00 0.00 C ATOM 309 O GLY A 21 17.561 21.714 16.857 1.00 0.00 O ATOM 0 H GLY A 21 19.166 23.975 15.001 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.381 23.195 17.483 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.845 24.001 17.238 1.00 0.00 H new ATOM 313 N LYS A 22 19.408 20.921 17.870 1.00 0.00 N ATOM 314 CA LYS A 22 18.997 19.529 18.049 1.00 0.00 C ATOM 315 C LYS A 22 18.688 19.235 19.521 1.00 0.00 C ATOM 316 O LYS A 22 19.487 18.652 20.249 1.00 0.00 O ATOM 317 CB LYS A 22 20.086 18.662 17.399 1.00 0.00 C ATOM 318 CG LYS A 22 19.741 17.170 17.420 1.00 0.00 C ATOM 319 CD LYS A 22 20.442 16.382 16.310 1.00 0.00 C ATOM 320 CE LYS A 22 21.968 16.518 16.368 1.00 0.00 C ATOM 321 NZ LYS A 22 22.621 15.581 15.427 1.00 0.00 N ATOM 0 H LYS A 22 20.306 21.121 18.311 1.00 0.00 H new ATOM 0 HA LYS A 22 18.055 19.295 17.553 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.233 18.983 16.368 1.00 0.00 H new ATOM 0 HB3 LYS A 22 21.030 18.820 17.920 1.00 0.00 H new ATOM 0 HG2 LYS A 22 20.019 16.751 18.387 1.00 0.00 H new ATOM 0 HG3 LYS A 22 18.662 17.050 17.319 1.00 0.00 H new ATOM 0 HD2 LYS A 22 20.171 15.329 16.389 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.086 16.731 15.341 1.00 0.00 H new ATOM 0 HE2 LYS A 22 22.255 17.541 16.125 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.316 16.322 17.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 23.653 15.693 15.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 22.364 14.604 15.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 22.305 15.786 14.458 1.00 0.00 H new ATOM 335 N CYS A 23 17.514 19.681 19.973 1.00 0.00 N ATOM 336 CA CYS A 23 17.043 19.548 21.363 1.00 0.00 C ATOM 337 C CYS A 23 16.229 18.253 21.578 1.00 0.00 C ATOM 338 O CYS A 23 15.001 18.262 21.658 1.00 0.00 O ATOM 339 CB CYS A 23 16.332 20.837 21.809 1.00 0.00 C ATOM 340 SG CYS A 23 15.671 20.851 23.505 1.00 0.00 S ATOM 0 H CYS A 23 16.843 20.158 19.370 1.00 0.00 H new ATOM 0 HA CYS A 23 17.903 19.433 22.023 1.00 0.00 H new ATOM 0 HB2 CYS A 23 17.033 21.666 21.708 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.510 21.029 21.120 1.00 0.00 H new ATOM 0 HG CYS A 23 15.104 21.997 23.740 1.00 0.00 H new ATOM 345 N ILE A 24 16.941 17.127 21.619 1.00 0.00 N ATOM 346 CA ILE A 24 16.385 15.766 21.757 1.00 0.00 C ATOM 347 C ILE A 24 15.977 15.449 23.207 1.00 0.00 C ATOM 348 O ILE A 24 14.832 15.085 23.476 1.00 0.00 O ATOM 349 CB ILE A 24 17.396 14.706 21.249 1.00 0.00 C ATOM 350 CG1 ILE A 24 18.106 15.142 19.944 1.00 0.00 C ATOM 351 CG2 ILE A 24 16.671 13.355 21.083 1.00 0.00 C ATOM 352 CD1 ILE A 24 19.020 14.076 19.334 1.00 0.00 C ATOM 0 H ILE A 24 17.959 17.129 21.555 1.00 0.00 H new ATOM 0 HA ILE A 24 15.485 15.728 21.143 1.00 0.00 H new ATOM 0 HB ILE A 24 18.187 14.600 21.991 1.00 0.00 H new ATOM 0 HG12 ILE A 24 17.350 15.419 19.209 1.00 0.00 H new ATOM 0 HG13 ILE A 24 18.696 16.036 20.147 1.00 0.00 H new ATOM 0 HG21 ILE A 24 17.377 12.605 20.726 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.263 13.041 22.044 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.861 13.463 20.362 1.00 0.00 H new ATOM 0 HD11 ILE A 24 19.476 14.465 18.424 1.00 0.00 H new ATOM 0 HD12 ILE A 24 19.801 13.814 20.048 1.00 0.00 H new ATOM 0 HD13 ILE A 24 18.435 13.188 19.095 1.00 0.00 H new ATOM 364 N GLY A 25 16.901 15.606 24.158 1.00 0.00 N ATOM 365 CA GLY A 25 16.729 15.281 25.580 1.00 0.00 C ATOM 366 C GLY A 25 16.052 16.374 26.409 1.00 0.00 C ATOM 367 O GLY A 25 16.221 16.407 27.630 1.00 0.00 O ATOM 0 H GLY A 25 17.828 15.978 23.952 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.142 14.366 25.661 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.708 15.071 26.011 1.00 0.00 H new ATOM 371 N GLU A 26 15.334 17.300 25.763 1.00 0.00 N ATOM 372 CA GLU A 26 14.832 18.552 26.360 1.00 0.00 C ATOM 373 C GLU A 26 15.979 19.417 26.946 1.00 0.00 C ATOM 374 O GLU A 26 15.849 20.043 27.999 1.00 0.00 O ATOM 375 CB GLU A 26 13.641 18.281 27.303 1.00 0.00 C ATOM 376 CG GLU A 26 12.462 17.621 26.564 1.00 0.00 C ATOM 377 CD GLU A 26 11.372 17.064 27.489 1.00 0.00 C ATOM 378 OE1 GLU A 26 11.225 17.499 28.657 1.00 0.00 O ATOM 379 OE2 GLU A 26 10.607 16.182 27.012 1.00 0.00 O ATOM 0 H GLU A 26 15.076 17.200 24.781 1.00 0.00 H new ATOM 0 HA GLU A 26 14.417 19.181 25.573 1.00 0.00 H new ATOM 0 HB2 GLU A 26 13.964 17.636 28.120 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.310 19.219 27.749 1.00 0.00 H new ATOM 0 HG2 GLU A 26 12.013 18.353 25.892 1.00 0.00 H new ATOM 0 HG3 GLU A 26 12.845 16.811 25.943 1.00 0.00 H new ATOM 386 N GLU A 27 17.118 19.409 26.246 1.00 0.00 N ATOM 387 CA GLU A 27 18.313 20.262 26.368 1.00 0.00 C ATOM 388 C GLU A 27 19.019 20.283 24.997 1.00 0.00 C ATOM 389 O GLU A 27 18.848 19.322 24.243 1.00 0.00 O ATOM 390 CB GLU A 27 19.234 19.785 27.511 1.00 0.00 C ATOM 391 CG GLU A 27 19.539 18.273 27.626 1.00 0.00 C ATOM 392 CD GLU A 27 20.589 17.739 26.645 1.00 0.00 C ATOM 393 OE1 GLU A 27 21.713 18.286 26.590 1.00 0.00 O ATOM 394 OE2 GLU A 27 20.345 16.698 25.992 1.00 0.00 O ATOM 0 H GLU A 27 17.242 18.730 25.495 1.00 0.00 H new ATOM 0 HA GLU A 27 18.030 21.280 26.637 1.00 0.00 H new ATOM 0 HB2 GLU A 27 20.185 20.309 27.412 1.00 0.00 H new ATOM 0 HB3 GLU A 27 18.789 20.107 28.453 1.00 0.00 H new ATOM 0 HG2 GLU A 27 19.875 18.063 28.642 1.00 0.00 H new ATOM 0 HG3 GLU A 27 18.612 17.720 27.476 1.00 0.00 H new ATOM 401 N CYS A 28 19.747 21.348 24.623 1.00 0.00 N ATOM 402 CA CYS A 28 20.120 21.586 23.217 1.00 0.00 C ATOM 403 C CYS A 28 21.614 21.785 22.912 1.00 0.00 C ATOM 404 O CYS A 28 22.329 22.532 23.586 1.00 0.00 O ATOM 405 CB CYS A 28 19.332 22.771 22.647 1.00 0.00 C ATOM 406 SG CYS A 28 19.280 22.756 20.833 1.00 0.00 S ATOM 0 H CYS A 28 20.089 22.057 25.272 1.00 0.00 H new ATOM 0 HA CYS A 28 19.861 20.646 22.730 1.00 0.00 H new ATOM 0 HB2 CYS A 28 18.315 22.749 23.037 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.784 23.702 22.987 1.00 0.00 H new ATOM 411 N LYS A 29 22.022 21.208 21.778 1.00 0.00 N ATOM 412 CA LYS A 29 23.214 21.472 20.976 1.00 0.00 C ATOM 413 C LYS A 29 22.814 21.987 19.577 1.00 0.00 C ATOM 414 O LYS A 29 21.984 21.355 18.923 1.00 0.00 O ATOM 415 CB LYS A 29 23.945 20.123 20.866 1.00 0.00 C ATOM 416 CG LYS A 29 25.259 20.249 20.092 1.00 0.00 C ATOM 417 CD LYS A 29 25.907 18.895 19.792 1.00 0.00 C ATOM 418 CE LYS A 29 26.801 18.365 20.895 1.00 0.00 C ATOM 419 NZ LYS A 29 26.102 17.596 21.952 1.00 0.00 N ATOM 0 H LYS A 29 21.463 20.466 21.357 1.00 0.00 H new ATOM 0 HA LYS A 29 23.847 22.236 21.428 1.00 0.00 H new ATOM 0 HB2 LYS A 29 24.147 19.737 21.865 1.00 0.00 H new ATOM 0 HB3 LYS A 29 23.299 19.399 20.369 1.00 0.00 H new ATOM 0 HG2 LYS A 29 25.073 20.773 19.154 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.956 20.860 20.666 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.121 18.166 19.598 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.494 18.982 18.877 1.00 0.00 H new ATOM 0 HE2 LYS A 29 27.565 17.729 20.449 1.00 0.00 H new ATOM 0 HE3 LYS A 29 27.317 19.205 21.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 26.801 17.092 22.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.556 18.247 22.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 25.458 16.908 21.512 1.00 0.00 H new ATOM 433 N CYS A 30 23.405 23.068 19.056 1.00 0.00 N ATOM 434 CA CYS A 30 23.415 23.328 17.606 1.00 0.00 C ATOM 435 C CYS A 30 24.556 22.554 16.929 1.00 0.00 C ATOM 436 O CYS A 30 25.685 22.568 17.420 1.00 0.00 O ATOM 437 CB CYS A 30 23.603 24.801 17.210 1.00 0.00 C ATOM 438 SG CYS A 30 22.887 26.094 18.244 1.00 0.00 S ATOM 0 H CYS A 30 23.882 23.777 19.612 1.00 0.00 H new ATOM 0 HA CYS A 30 22.426 23.008 17.277 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.675 24.989 17.147 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.198 24.924 16.205 1.00 0.00 H new ATOM 443 N VAL A 31 24.291 21.926 15.783 1.00 0.00 N ATOM 444 CA VAL A 31 25.271 21.098 15.061 1.00 0.00 C ATOM 445 C VAL A 31 25.449 21.480 13.581 1.00 0.00 C ATOM 446 O VAL A 31 24.471 21.894 12.952 1.00 0.00 O ATOM 447 CB VAL A 31 24.880 19.620 15.164 1.00 0.00 C ATOM 448 CG1 VAL A 31 24.983 19.091 16.589 1.00 0.00 C ATOM 449 CG2 VAL A 31 23.494 19.276 14.617 1.00 0.00 C ATOM 0 H VAL A 31 23.383 21.975 15.321 1.00 0.00 H new ATOM 0 HA VAL A 31 26.231 21.282 15.543 1.00 0.00 H new ATOM 0 HB VAL A 31 25.612 19.128 14.524 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.695 18.040 16.609 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.009 19.193 16.942 1.00 0.00 H new ATOM 0 HG13 VAL A 31 24.318 19.661 17.238 1.00 0.00 H new ATOM 0 HG21 VAL A 31 23.311 18.208 14.735 1.00 0.00 H new ATOM 0 HG22 VAL A 31 22.737 19.837 15.165 1.00 0.00 H new ATOM 0 HG23 VAL A 31 23.445 19.538 13.560 1.00 0.00 H new ATOM 459 N PRO A 32 26.652 21.336 12.985 1.00 0.00 N ATOM 460 CA PRO A 32 26.851 21.528 11.551 1.00 0.00 C ATOM 461 C PRO A 32 26.288 20.321 10.794 1.00 0.00 C ATOM 462 O PRO A 32 26.974 19.315 10.591 1.00 0.00 O ATOM 463 CB PRO A 32 28.352 21.757 11.382 1.00 0.00 C ATOM 464 CG PRO A 32 28.978 21.014 12.560 1.00 0.00 C ATOM 465 CD PRO A 32 27.918 21.059 13.657 1.00 0.00 C ATOM 0 HA PRO A 32 26.319 22.382 11.132 1.00 0.00 H new ATOM 0 HB2 PRO A 32 28.710 21.367 10.429 1.00 0.00 H new ATOM 0 HB3 PRO A 32 28.598 22.819 11.404 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.227 19.987 12.293 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.902 21.492 12.883 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.874 20.113 14.196 1.00 0.00 H new ATOM 0 HD3 PRO A 32 28.148 21.833 14.390 1.00 0.00 H new ATOM 473 N TYR A 33 25.010 20.433 10.424 1.00 0.00 N ATOM 474 CA TYR A 33 24.194 19.400 9.765 1.00 0.00 C ATOM 475 C TYR A 33 24.725 18.930 8.402 1.00 0.00 C ATOM 476 O TYR A 33 24.500 17.742 8.082 1.00 0.00 O ATOM 477 CB TYR A 33 22.750 19.894 9.687 1.00 0.00 C ATOM 478 CG TYR A 33 22.541 21.227 9.000 1.00 0.00 C ATOM 479 CD1 TYR A 33 22.329 21.286 7.607 1.00 0.00 C ATOM 480 CD2 TYR A 33 22.527 22.411 9.758 1.00 0.00 C ATOM 481 CE1 TYR A 33 22.088 22.522 6.977 1.00 0.00 C ATOM 482 CE2 TYR A 33 22.254 23.652 9.136 1.00 0.00 C ATOM 483 CZ TYR A 33 22.028 23.708 7.744 1.00 0.00 C ATOM 484 OH TYR A 33 21.846 24.901 7.123 1.00 0.00 O ATOM 485 OXT TYR A 33 25.408 19.703 7.683 1.00 0.00 O ATOM 0 H TYR A 33 24.484 21.292 10.583 1.00 0.00 H new ATOM 0 HA TYR A 33 24.250 18.501 10.378 1.00 0.00 H new ATOM 0 HB2 TYR A 33 22.157 19.142 9.166 1.00 0.00 H new ATOM 0 HB3 TYR A 33 22.356 19.964 10.701 1.00 0.00 H new ATOM 0 HD1 TYR A 33 22.352 20.379 7.021 1.00 0.00 H new ATOM 0 HD2 TYR A 33 22.725 22.373 10.819 1.00 0.00 H new ATOM 0 HE1 TYR A 33 21.949 22.564 5.907 1.00 0.00 H new ATOM 0 HE2 TYR A 33 22.219 24.556 9.726 1.00 0.00 H new ATOM 0 HH TYR A 33 21.826 25.618 7.791 1.00 0.00 H new