USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 180 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 Set 1.1: A 13 CYS SG : rot 160:sc= 0.292 USER MOD Set 1.2: A 16 CYS SG : rot -96:sc= 1.28 USER MOD Set 1.3: A 18 CYS SG : rot 110:sc= 0.339 USER MOD Set 1.4: A 29 HIS : no HE2:sc= -1.76 K(o=-2,f=-3.7) USER MOD Set 1.5: A 34 HIS : no HE2:sc= -2.14! K(o=-2!,f=-4.6) USER MOD Single : A 14 ASN : amide:sc= -1.83 K(o=-1.8,f=-4!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 66:sc= 0.102 USER MOD Single : A 32 GLN : amide:sc= -0.0196 X(o=-0.02,f=-0.02) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -2.974 -10.277 -0.624 1.00 0.00 N ATOM 98 CA PHE A 11 -2.554 -8.940 -0.221 1.00 0.00 C ATOM 99 C PHE A 11 -1.549 -9.009 0.925 1.00 0.00 C ATOM 100 O PHE A 11 -1.929 -9.106 2.093 1.00 0.00 O ATOM 101 CB PHE A 11 -3.766 -8.106 0.197 1.00 0.00 C ATOM 102 CG PHE A 11 -4.953 -8.278 -0.708 1.00 0.00 C ATOM 103 CD1 PHE A 11 -4.848 -8.024 -2.066 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.173 -8.694 -0.200 1.00 0.00 C ATOM 105 CE1 PHE A 11 -5.938 -8.181 -2.900 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.267 -8.853 -1.030 1.00 0.00 C ATOM 107 CZ PHE A 11 -7.149 -8.597 -2.382 1.00 0.00 C ATOM 0 HA PHE A 11 -2.072 -8.464 -1.075 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.051 -8.378 1.213 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.483 -7.053 0.216 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.903 -7.700 -2.477 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.270 -8.896 0.856 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.843 -7.979 -3.957 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.213 -9.177 -0.622 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.002 -8.722 -3.033 1.00 0.00 H new ATOM 117 N PHE A 12 -0.266 -8.957 0.584 1.00 0.00 N ATOM 118 CA PHE A 12 0.794 -9.015 1.584 1.00 0.00 C ATOM 119 C PHE A 12 1.388 -7.631 1.827 1.00 0.00 C ATOM 120 O PHE A 12 1.767 -6.931 0.887 1.00 0.00 O ATOM 121 CB PHE A 12 1.892 -9.982 1.138 1.00 0.00 C ATOM 122 CG PHE A 12 1.641 -11.405 1.549 1.00 0.00 C ATOM 123 CD1 PHE A 12 1.904 -11.823 2.843 1.00 0.00 C ATOM 124 CD2 PHE A 12 1.141 -12.324 0.640 1.00 0.00 C ATOM 125 CE1 PHE A 12 1.674 -13.132 3.223 1.00 0.00 C ATOM 126 CE2 PHE A 12 0.909 -13.634 1.015 1.00 0.00 C ATOM 127 CZ PHE A 12 1.175 -14.038 2.308 1.00 0.00 C ATOM 0 H PHE A 12 0.065 -8.875 -0.377 1.00 0.00 H new ATOM 0 HA PHE A 12 0.360 -9.374 2.517 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.986 -9.937 0.053 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.845 -9.655 1.554 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.293 -11.118 3.563 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.930 -12.013 -0.373 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.884 -13.446 4.235 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.520 -14.341 0.297 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.993 -15.061 2.603 1.00 0.00 H new ATOM 137 N CYS A 13 1.465 -7.241 3.095 1.00 0.00 N ATOM 138 CA CYS A 13 2.011 -5.941 3.464 1.00 0.00 C ATOM 139 C CYS A 13 3.494 -5.854 3.114 1.00 0.00 C ATOM 140 O CYS A 13 4.292 -6.689 3.539 1.00 0.00 O ATOM 141 CB CYS A 13 1.813 -5.687 4.960 1.00 0.00 C ATOM 142 SG CYS A 13 2.525 -4.116 5.548 1.00 0.00 S ATOM 0 H CYS A 13 1.156 -7.808 3.885 1.00 0.00 H new ATOM 0 HA CYS A 13 1.477 -5.177 2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.746 -5.695 5.181 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.261 -6.508 5.520 1.00 0.00 H new ATOM 0 HG CYS A 13 1.961 -3.777 6.669 1.00 0.00 H new ATOM 147 N ASN A 14 3.855 -4.838 2.337 1.00 0.00 N ATOM 148 CA ASN A 14 5.241 -4.642 1.929 1.00 0.00 C ATOM 149 C ASN A 14 6.127 -4.349 3.136 1.00 0.00 C ATOM 150 O ASN A 14 7.200 -4.932 3.287 1.00 0.00 O ATOM 151 CB ASN A 14 5.341 -3.498 0.918 1.00 0.00 C ATOM 152 CG ASN A 14 4.521 -2.290 1.330 1.00 0.00 C ATOM 153 OD1 ASN A 14 4.957 -1.478 2.145 1.00 0.00 O ATOM 154 ND2 ASN A 14 3.324 -2.168 0.766 1.00 0.00 N ATOM 0 H ASN A 14 3.207 -4.138 1.977 1.00 0.00 H new ATOM 0 HA ASN A 14 5.589 -5.562 1.460 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.385 -3.205 0.807 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.003 -3.848 -0.057 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.726 -1.377 1.004 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.003 -2.866 0.095 1.00 0.00 H new ATOM 161 N GLU A 15 5.669 -3.441 3.992 1.00 0.00 N ATOM 162 CA GLU A 15 6.420 -3.070 5.186 1.00 0.00 C ATOM 163 C GLU A 15 6.767 -4.303 6.015 1.00 0.00 C ATOM 164 O GLU A 15 7.939 -4.648 6.175 1.00 0.00 O ATOM 165 CB GLU A 15 5.617 -2.081 6.034 1.00 0.00 C ATOM 166 CG GLU A 15 5.339 -0.762 5.332 1.00 0.00 C ATOM 167 CD GLU A 15 6.554 0.145 5.293 1.00 0.00 C ATOM 168 OE1 GLU A 15 7.687 -0.378 5.321 1.00 0.00 O ATOM 169 OE2 GLU A 15 6.370 1.379 5.234 1.00 0.00 O ATOM 0 H GLU A 15 4.782 -2.949 3.881 1.00 0.00 H new ATOM 0 HA GLU A 15 7.348 -2.595 4.868 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.669 -2.541 6.313 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.160 -1.884 6.958 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.005 -0.960 4.313 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.523 -0.249 5.841 1.00 0.00 H new ATOM 176 N CYS A 16 5.741 -4.963 6.541 1.00 0.00 N ATOM 177 CA CYS A 16 5.936 -6.157 7.355 1.00 0.00 C ATOM 178 C CYS A 16 5.202 -7.352 6.752 1.00 0.00 C ATOM 179 O CYS A 16 4.332 -7.191 5.897 1.00 0.00 O ATOM 180 CB CYS A 16 5.446 -5.911 8.783 1.00 0.00 C ATOM 181 SG CYS A 16 3.633 -5.816 8.942 1.00 0.00 S ATOM 0 H CYS A 16 4.766 -4.691 6.418 1.00 0.00 H new ATOM 0 HA CYS A 16 7.002 -6.382 7.377 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.815 -6.711 9.425 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.881 -4.981 9.150 1.00 0.00 H new ATOM 0 HG CYS A 16 3.260 -4.571 8.915 1.00 0.00 H new ATOM 186 N ASP A 17 5.560 -8.548 7.205 1.00 0.00 N ATOM 187 CA ASP A 17 4.936 -9.770 6.712 1.00 0.00 C ATOM 188 C ASP A 17 3.615 -10.033 7.429 1.00 0.00 C ATOM 189 O ASP A 17 3.598 -10.519 8.561 1.00 0.00 O ATOM 190 CB ASP A 17 5.877 -10.961 6.899 1.00 0.00 C ATOM 191 CG ASP A 17 6.593 -10.928 8.235 1.00 0.00 C ATOM 192 OD1 ASP A 17 5.972 -11.304 9.251 1.00 0.00 O ATOM 193 OD2 ASP A 17 7.776 -10.528 8.264 1.00 0.00 O ATOM 0 H ASP A 17 6.279 -8.697 7.913 1.00 0.00 H new ATOM 0 HA ASP A 17 4.733 -9.641 5.649 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.307 -11.887 6.818 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.613 -10.968 6.095 1.00 0.00 H new ATOM 198 N CYS A 18 2.512 -9.708 6.764 1.00 0.00 N ATOM 199 CA CYS A 18 1.186 -9.907 7.339 1.00 0.00 C ATOM 200 C CYS A 18 0.159 -10.195 6.249 1.00 0.00 C ATOM 201 O CYS A 18 0.036 -9.442 5.283 1.00 0.00 O ATOM 202 CB CYS A 18 0.765 -8.675 8.141 1.00 0.00 C ATOM 203 SG CYS A 18 1.425 -8.628 9.823 1.00 0.00 S ATOM 0 H CYS A 18 2.509 -9.306 5.827 1.00 0.00 H new ATOM 0 HA CYS A 18 1.232 -10.767 8.007 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.090 -7.780 7.610 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.323 -8.640 8.188 1.00 0.00 H new ATOM 0 HG CYS A 18 2.313 -7.683 9.915 1.00 0.00 H new ATOM 209 N ARG A 19 -0.575 -11.291 6.410 1.00 0.00 N ATOM 210 CA ARG A 19 -1.590 -11.681 5.438 1.00 0.00 C ATOM 211 C ARG A 19 -2.954 -11.111 5.818 1.00 0.00 C ATOM 212 O ARG A 19 -3.260 -10.940 6.998 1.00 0.00 O ATOM 213 CB ARG A 19 -1.672 -13.205 5.338 1.00 0.00 C ATOM 214 CG ARG A 19 -2.244 -13.699 4.019 1.00 0.00 C ATOM 215 CD ARG A 19 -3.756 -13.845 4.088 1.00 0.00 C ATOM 216 NE ARG A 19 -4.157 -15.159 4.584 1.00 0.00 N ATOM 217 CZ ARG A 19 -4.215 -16.246 3.822 1.00 0.00 C ATOM 218 NH1 ARG A 19 -3.899 -16.176 2.536 1.00 0.00 N ATOM 219 NH2 ARG A 19 -4.589 -17.406 4.346 1.00 0.00 N ATOM 0 H ARG A 19 -0.486 -11.925 7.204 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.303 -11.275 4.468 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.674 -13.624 5.471 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.287 -13.582 6.155 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.980 -13.002 3.223 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.796 -14.659 3.764 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.166 -13.072 4.738 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.181 -13.686 3.097 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.406 -15.247 5.569 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.610 -15.286 2.129 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.944 -17.012 1.953 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.832 -17.464 5.335 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.633 -18.240 3.760 1.00 0.00 H new ATOM 233 N PHE A 20 -3.768 -10.818 4.809 1.00 0.00 N ATOM 234 CA PHE A 20 -5.098 -10.265 5.037 1.00 0.00 C ATOM 235 C PHE A 20 -6.131 -10.950 4.147 1.00 0.00 C ATOM 236 O PHE A 20 -5.811 -11.424 3.057 1.00 0.00 O ATOM 237 CB PHE A 20 -5.100 -8.758 4.773 1.00 0.00 C ATOM 238 CG PHE A 20 -3.986 -8.027 5.466 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.066 -7.739 6.819 1.00 0.00 C ATOM 240 CD2 PHE A 20 -2.860 -7.628 4.765 1.00 0.00 C ATOM 241 CE1 PHE A 20 -3.042 -7.066 7.459 1.00 0.00 C ATOM 242 CE2 PHE A 20 -1.834 -6.954 5.400 1.00 0.00 C ATOM 243 CZ PHE A 20 -1.925 -6.674 6.749 1.00 0.00 C ATOM 0 H PHE A 20 -3.530 -10.954 3.827 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.365 -10.444 6.079 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.025 -8.585 3.699 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.054 -8.342 5.097 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.938 -8.044 7.379 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.783 -7.846 3.710 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.116 -6.847 8.514 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.962 -6.647 4.842 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.124 -6.149 7.248 1.00 0.00 H new ATOM 253 N SER A 21 -7.372 -10.999 4.620 1.00 0.00 N ATOM 254 CA SER A 21 -8.452 -11.630 3.870 1.00 0.00 C ATOM 255 C SER A 21 -9.062 -10.652 2.870 1.00 0.00 C ATOM 256 O SER A 21 -9.382 -11.022 1.741 1.00 0.00 O ATOM 257 CB SER A 21 -9.533 -12.141 4.825 1.00 0.00 C ATOM 258 OG SER A 21 -10.605 -12.733 4.111 1.00 0.00 O ATOM 0 H SER A 21 -7.655 -10.609 5.519 1.00 0.00 H new ATOM 0 HA SER A 21 -8.035 -12.473 3.319 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.102 -12.870 5.511 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.907 -11.316 5.431 1.00 0.00 H new ATOM 0 HG SER A 21 -11.282 -13.053 4.743 1.00 0.00 H new ATOM 264 N GLU A 22 -9.221 -9.402 3.295 1.00 0.00 N ATOM 265 CA GLU A 22 -9.793 -8.371 2.438 1.00 0.00 C ATOM 266 C GLU A 22 -8.922 -7.119 2.437 1.00 0.00 C ATOM 267 O GLU A 22 -8.361 -6.740 3.465 1.00 0.00 O ATOM 268 CB GLU A 22 -11.209 -8.021 2.899 1.00 0.00 C ATOM 269 CG GLU A 22 -11.957 -7.116 1.935 1.00 0.00 C ATOM 270 CD GLU A 22 -11.920 -7.627 0.508 1.00 0.00 C ATOM 271 OE1 GLU A 22 -11.841 -8.859 0.322 1.00 0.00 O ATOM 272 OE2 GLU A 22 -11.971 -6.795 -0.422 1.00 0.00 O ATOM 0 H GLU A 22 -8.962 -9.080 4.227 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.836 -8.763 1.422 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.776 -8.942 3.034 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.155 -7.535 3.873 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.994 -7.026 2.258 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.524 -6.116 1.970 1.00 0.00 H new ATOM 279 N GLU A 23 -8.813 -6.481 1.275 1.00 0.00 N ATOM 280 CA GLU A 23 -8.009 -5.272 1.141 1.00 0.00 C ATOM 281 C GLU A 23 -8.242 -4.329 2.318 1.00 0.00 C ATOM 282 O GLU A 23 -7.297 -3.783 2.886 1.00 0.00 O ATOM 283 CB GLU A 23 -8.337 -4.558 -0.172 1.00 0.00 C ATOM 284 CG GLU A 23 -9.787 -4.116 -0.278 1.00 0.00 C ATOM 285 CD GLU A 23 -10.144 -3.611 -1.663 1.00 0.00 C ATOM 286 OE1 GLU A 23 -10.516 -4.441 -2.519 1.00 0.00 O ATOM 287 OE2 GLU A 23 -10.050 -2.387 -1.891 1.00 0.00 O ATOM 0 H GLU A 23 -9.271 -6.781 0.414 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.959 -5.564 1.135 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.692 -3.685 -0.272 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.107 -5.223 -1.005 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.437 -4.952 -0.022 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.977 -3.329 0.452 1.00 0.00 H new ATOM 294 N ALA A 24 -9.508 -4.144 2.677 1.00 0.00 N ATOM 295 CA ALA A 24 -9.867 -3.269 3.787 1.00 0.00 C ATOM 296 C ALA A 24 -8.872 -3.403 4.935 1.00 0.00 C ATOM 297 O ALA A 24 -8.276 -2.418 5.370 1.00 0.00 O ATOM 298 CB ALA A 24 -11.276 -3.578 4.268 1.00 0.00 C ATOM 0 H ALA A 24 -10.302 -4.588 2.216 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.835 -2.239 3.431 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.531 -2.917 5.097 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.981 -3.424 3.451 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.328 -4.615 4.601 1.00 0.00 H new ATOM 304 N SER A 25 -8.699 -4.627 5.422 1.00 0.00 N ATOM 305 CA SER A 25 -7.779 -4.889 6.523 1.00 0.00 C ATOM 306 C SER A 25 -6.381 -4.371 6.198 1.00 0.00 C ATOM 307 O SER A 25 -5.723 -3.756 7.039 1.00 0.00 O ATOM 308 CB SER A 25 -7.723 -6.388 6.824 1.00 0.00 C ATOM 309 OG SER A 25 -7.274 -6.626 8.146 1.00 0.00 O ATOM 0 H SER A 25 -9.184 -5.453 5.072 1.00 0.00 H new ATOM 0 HA SER A 25 -8.147 -4.363 7.404 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.712 -6.827 6.688 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.056 -6.880 6.116 1.00 0.00 H new ATOM 0 HG SER A 25 -7.248 -7.591 8.314 1.00 0.00 H new ATOM 315 N LEU A 26 -5.934 -4.624 4.974 1.00 0.00 N ATOM 316 CA LEU A 26 -4.613 -4.185 4.535 1.00 0.00 C ATOM 317 C LEU A 26 -4.493 -2.666 4.608 1.00 0.00 C ATOM 318 O LEU A 26 -3.650 -2.133 5.330 1.00 0.00 O ATOM 319 CB LEU A 26 -4.344 -4.661 3.107 1.00 0.00 C ATOM 320 CG LEU A 26 -3.069 -4.128 2.451 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.840 -4.782 3.063 1.00 0.00 C ATOM 322 CD2 LEU A 26 -3.106 -4.360 0.948 1.00 0.00 C ATOM 0 H LEU A 26 -6.466 -5.131 4.267 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.871 -4.623 5.203 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.299 -5.750 3.111 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.194 -4.379 2.485 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.012 -3.055 2.632 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.943 -4.390 2.584 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.806 -4.564 4.131 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.890 -5.861 2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.191 -3.975 0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.188 -5.428 0.747 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.966 -3.844 0.521 1.00 0.00 H new ATOM 334 N LYS A 27 -5.344 -1.974 3.858 1.00 0.00 N ATOM 335 CA LYS A 27 -5.336 -0.516 3.839 1.00 0.00 C ATOM 336 C LYS A 27 -5.182 0.046 5.249 1.00 0.00 C ATOM 337 O LYS A 27 -4.204 0.730 5.551 1.00 0.00 O ATOM 338 CB LYS A 27 -6.626 0.013 3.207 1.00 0.00 C ATOM 339 CG LYS A 27 -6.732 -0.268 1.718 1.00 0.00 C ATOM 340 CD LYS A 27 -7.764 0.629 1.054 1.00 0.00 C ATOM 341 CE LYS A 27 -7.929 0.291 -0.420 1.00 0.00 C ATOM 342 NZ LYS A 27 -8.746 1.311 -1.134 1.00 0.00 N ATOM 0 H LYS A 27 -6.048 -2.400 3.255 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.485 -0.190 3.242 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.480 -0.435 3.715 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.687 1.089 3.371 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.760 -0.116 1.248 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.002 -1.312 1.562 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.722 0.522 1.563 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.463 1.671 1.158 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.947 0.219 -0.888 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.401 -0.686 -0.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.836 1.045 -2.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.691 1.362 -0.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.282 2.239 -1.062 1.00 0.00 H new ATOM 356 N ARG A 28 -6.152 -0.249 6.108 1.00 0.00 N ATOM 357 CA ARG A 28 -6.123 0.226 7.486 1.00 0.00 C ATOM 358 C ARG A 28 -4.858 -0.245 8.197 1.00 0.00 C ATOM 359 O ARG A 28 -4.143 0.550 8.808 1.00 0.00 O ATOM 360 CB ARG A 28 -7.359 -0.263 8.243 1.00 0.00 C ATOM 361 CG ARG A 28 -7.690 0.569 9.471 1.00 0.00 C ATOM 362 CD ARG A 28 -9.002 0.131 10.104 1.00 0.00 C ATOM 363 NE ARG A 28 -8.839 -1.064 10.928 1.00 0.00 N ATOM 364 CZ ARG A 28 -8.871 -2.300 10.444 1.00 0.00 C ATOM 365 NH1 ARG A 28 -9.057 -2.503 9.147 1.00 0.00 N ATOM 366 NH2 ARG A 28 -8.715 -3.337 11.257 1.00 0.00 N ATOM 0 H ARG A 28 -6.968 -0.815 5.874 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.124 1.316 7.468 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.215 -0.255 7.568 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.202 -1.298 8.547 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.885 0.479 10.200 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.752 1.621 9.193 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.398 0.942 10.715 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.735 -0.065 9.321 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.693 -0.942 11.930 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.176 -1.709 8.518 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.081 -3.454 8.778 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.570 -3.185 12.255 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.740 -4.286 10.884 1.00 0.00 H new ATOM 380 N HIS A 29 -4.588 -1.544 8.115 1.00 0.00 N ATOM 381 CA HIS A 29 -3.409 -2.122 8.750 1.00 0.00 C ATOM 382 C HIS A 29 -2.191 -1.224 8.554 1.00 0.00 C ATOM 383 O HIS A 29 -1.328 -1.130 9.428 1.00 0.00 O ATOM 384 CB HIS A 29 -3.128 -3.513 8.183 1.00 0.00 C ATOM 385 CG HIS A 29 -1.706 -3.954 8.353 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.297 -4.802 9.360 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.597 -3.660 7.636 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.004 -5.009 9.256 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.453 -4.328 8.217 1.00 0.00 N ATOM 0 H HIS A 29 -5.170 -2.216 7.615 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.608 -2.207 9.818 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.784 -4.234 8.670 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.378 -3.521 7.122 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.904 -5.206 10.074 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.547 -3.019 6.768 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.599 -5.630 9.910 1.00 0.00 H new ATOM 397 N THR A 30 -2.126 -0.566 7.401 1.00 0.00 N ATOM 398 CA THR A 30 -1.014 0.323 7.089 1.00 0.00 C ATOM 399 C THR A 30 -1.069 1.590 7.934 1.00 0.00 C ATOM 400 O THR A 30 -0.097 1.946 8.602 1.00 0.00 O ATOM 401 CB THR A 30 -1.007 0.713 5.599 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.969 -0.464 4.785 1.00 0.00 O ATOM 403 CG2 THR A 30 0.188 1.598 5.277 1.00 0.00 C ATOM 0 H THR A 30 -2.831 -0.632 6.667 1.00 0.00 H new ATOM 0 HA THR A 30 -0.099 -0.224 7.318 1.00 0.00 H new ATOM 0 HB THR A 30 -1.919 1.271 5.388 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.801 -0.968 4.900 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.172 1.861 4.219 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.140 2.507 5.877 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.109 1.062 5.504 1.00 0.00 H new ATOM 411 N LEU A 31 -2.211 2.268 7.902 1.00 0.00 N ATOM 412 CA LEU A 31 -2.393 3.497 8.667 1.00 0.00 C ATOM 413 C LEU A 31 -2.419 3.208 10.164 1.00 0.00 C ATOM 414 O LEU A 31 -2.274 4.115 10.983 1.00 0.00 O ATOM 415 CB LEU A 31 -3.689 4.194 8.248 1.00 0.00 C ATOM 416 CG LEU A 31 -3.570 5.200 7.102 1.00 0.00 C ATOM 417 CD1 LEU A 31 -4.942 5.519 6.528 1.00 0.00 C ATOM 418 CD2 LEU A 31 -2.880 6.470 7.578 1.00 0.00 C ATOM 0 H LEU A 31 -3.025 1.988 7.355 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.549 4.155 8.458 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.412 3.431 7.961 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.098 4.710 9.117 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.964 4.755 6.313 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.838 6.236 5.714 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.400 4.605 6.150 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.573 5.945 7.308 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.804 7.175 6.750 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.460 6.919 8.384 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.881 6.227 7.941 1.00 0.00 H new ATOM 430 N GLN A 32 -2.601 1.939 10.514 1.00 0.00 N ATOM 431 CA GLN A 32 -2.643 1.531 11.913 1.00 0.00 C ATOM 432 C GLN A 32 -1.266 1.651 12.557 1.00 0.00 C ATOM 433 O GLN A 32 -1.078 2.406 13.511 1.00 0.00 O ATOM 434 CB GLN A 32 -3.151 0.093 12.031 1.00 0.00 C ATOM 435 CG GLN A 32 -3.257 -0.399 13.466 1.00 0.00 C ATOM 436 CD GLN A 32 -4.311 0.346 14.262 1.00 0.00 C ATOM 437 OE1 GLN A 32 -3.991 1.164 15.124 1.00 0.00 O ATOM 438 NE2 GLN A 32 -5.577 0.065 13.975 1.00 0.00 N ATOM 0 H GLN A 32 -2.722 1.176 9.848 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.328 2.196 12.439 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.131 0.023 11.558 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.482 -0.566 11.478 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.493 -1.463 13.465 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.290 -0.287 13.957 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.796 -0.621 13.252 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.330 0.535 14.477 1.00 0.00 H new ATOM 447 N THR A 33 -0.303 0.901 12.029 1.00 0.00 N ATOM 448 CA THR A 33 1.056 0.922 12.553 1.00 0.00 C ATOM 449 C THR A 33 2.011 1.602 11.578 1.00 0.00 C ATOM 450 O THR A 33 2.912 2.336 11.986 1.00 0.00 O ATOM 451 CB THR A 33 1.568 -0.501 12.846 1.00 0.00 C ATOM 452 OG1 THR A 33 2.982 -0.478 13.067 1.00 0.00 O ATOM 453 CG2 THR A 33 1.245 -1.440 11.693 1.00 0.00 C ATOM 0 H THR A 33 -0.440 0.271 11.238 1.00 0.00 H new ATOM 0 HA THR A 33 1.026 1.488 13.484 1.00 0.00 H new ATOM 0 HB THR A 33 1.067 -0.866 13.743 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.299 -1.386 13.254 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.616 -2.439 11.922 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.166 -1.479 11.547 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.722 -1.076 10.783 1.00 0.00 H new ATOM 461 N HIS A 34 1.807 1.355 10.288 1.00 0.00 N ATOM 462 CA HIS A 34 2.650 1.945 9.254 1.00 0.00 C ATOM 463 C HIS A 34 2.119 3.313 8.836 1.00 0.00 C ATOM 464 O HIS A 34 1.587 3.474 7.738 1.00 0.00 O ATOM 465 CB HIS A 34 2.725 1.021 8.038 1.00 0.00 C ATOM 466 CG HIS A 34 3.039 -0.402 8.386 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.312 -0.840 8.687 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.237 -1.488 8.481 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.279 -2.134 8.951 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.032 -2.551 8.833 1.00 0.00 N ATOM 0 H HIS A 34 1.066 0.751 9.934 1.00 0.00 H new ATOM 0 HA HIS A 34 3.651 2.073 9.665 1.00 0.00 H new ATOM 0 HB2 HIS A 34 1.774 1.055 7.507 1.00 0.00 H new ATOM 0 HB3 HIS A 34 3.486 1.396 7.354 1.00 0.00 H new ATOM 0 HD1 HIS A 34 5.148 -0.256 8.703 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.171 -1.514 8.312 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.128 -2.746 9.218 1.00 0.00 H new