USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 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 120:sc= 0.921 USER MOD Set 1.2: A 16 CYS SG : rot -47:sc= 0.723 USER MOD Set 1.3: A 18 CYS SG : rot 30:sc= 0.607 USER MOD Set 1.4: A 29 HIS : no HD1:sc= -1.53 K(o=-2.5,f=-3.3) USER MOD Set 1.5: A 30 THR OG1 : rot 73:sc= 0.141 USER MOD Set 1.6: A 34 HIS : no HD1:sc= -3.35! C(o=-2.5!,f=-3.6!) USER MOD Single : A 14 ASN : amide:sc= -1.02 X(o=-1,f=-0.67) 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 32 GLN : amide:sc= -0.0508 K(o=-0.051,f=-1.7!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.418 -10.254 -0.564 1.00 0.00 N ATOM 98 CA PHE A 11 -3.311 -8.913 0.000 1.00 0.00 C ATOM 99 C PHE A 11 -2.439 -8.919 1.253 1.00 0.00 C ATOM 100 O PHE A 11 -2.939 -9.048 2.370 1.00 0.00 O ATOM 101 CB PHE A 11 -4.699 -8.365 0.335 1.00 0.00 C ATOM 102 CG PHE A 11 -5.662 -8.427 -0.817 1.00 0.00 C ATOM 103 CD1 PHE A 11 -5.341 -7.854 -2.037 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.887 -9.059 -0.680 1.00 0.00 C ATOM 105 CE1 PHE A 11 -6.225 -7.909 -3.098 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.775 -9.117 -1.737 1.00 0.00 C ATOM 107 CZ PHE A 11 -7.443 -8.542 -2.948 1.00 0.00 C ATOM 0 HA PHE A 11 -2.844 -8.269 -0.745 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.111 -8.928 1.173 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.603 -7.330 0.663 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.389 -7.359 -2.160 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.151 -9.512 0.264 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.963 -7.457 -4.043 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.728 -9.611 -1.616 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.135 -8.587 -3.776 1.00 0.00 H new ATOM 117 N PHE A 12 -1.132 -8.780 1.057 1.00 0.00 N ATOM 118 CA PHE A 12 -0.189 -8.771 2.170 1.00 0.00 C ATOM 119 C PHE A 12 0.578 -7.452 2.222 1.00 0.00 C ATOM 120 O PHE A 12 0.784 -6.800 1.198 1.00 0.00 O ATOM 121 CB PHE A 12 0.791 -9.939 2.045 1.00 0.00 C ATOM 122 CG PHE A 12 1.470 -10.011 0.707 1.00 0.00 C ATOM 123 CD1 PHE A 12 0.906 -10.732 -0.333 1.00 0.00 C ATOM 124 CD2 PHE A 12 2.672 -9.358 0.489 1.00 0.00 C ATOM 125 CE1 PHE A 12 1.529 -10.801 -1.565 1.00 0.00 C ATOM 126 CE2 PHE A 12 3.300 -9.423 -0.741 1.00 0.00 C ATOM 127 CZ PHE A 12 2.727 -10.145 -1.769 1.00 0.00 C ATOM 0 H PHE A 12 -0.702 -8.672 0.139 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.756 -8.879 3.095 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.549 -9.852 2.824 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.256 -10.872 2.223 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.031 -11.246 -0.179 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.124 -8.791 1.290 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.079 -11.367 -2.367 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.237 -8.910 -0.897 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.215 -10.197 -2.731 1.00 0.00 H new ATOM 137 N CYS A 13 0.996 -7.066 3.422 1.00 0.00 N ATOM 138 CA CYS A 13 1.739 -5.825 3.611 1.00 0.00 C ATOM 139 C CYS A 13 3.129 -5.924 2.988 1.00 0.00 C ATOM 140 O CYS A 13 3.710 -7.005 2.909 1.00 0.00 O ATOM 141 CB CYS A 13 1.858 -5.499 5.101 1.00 0.00 C ATOM 142 SG CYS A 13 2.610 -3.877 5.449 1.00 0.00 S ATOM 0 H CYS A 13 0.833 -7.594 4.279 1.00 0.00 H new ATOM 0 HA CYS A 13 1.193 -5.024 3.113 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.865 -5.531 5.549 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.452 -6.274 5.585 1.00 0.00 H new ATOM 0 HG CYS A 13 1.767 -3.141 6.110 1.00 0.00 H new ATOM 147 N ASN A 14 3.655 -4.786 2.547 1.00 0.00 N ATOM 148 CA ASN A 14 4.976 -4.743 1.930 1.00 0.00 C ATOM 149 C ASN A 14 6.040 -4.348 2.950 1.00 0.00 C ATOM 150 O ASN A 14 7.099 -4.969 3.028 1.00 0.00 O ATOM 151 CB ASN A 14 4.984 -3.756 0.761 1.00 0.00 C ATOM 152 CG ASN A 14 4.226 -2.481 1.074 1.00 0.00 C ATOM 153 OD1 ASN A 14 4.817 -1.474 1.463 1.00 0.00 O ATOM 154 ND2 ASN A 14 2.909 -2.520 0.906 1.00 0.00 N ATOM 0 H ASN A 14 3.187 -3.882 2.605 1.00 0.00 H new ATOM 0 HA ASN A 14 5.208 -5.740 1.557 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.014 -3.509 0.505 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.543 -4.232 -0.115 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.345 -1.693 1.102 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.461 -3.377 0.581 1.00 0.00 H new ATOM 161 N GLU A 15 5.748 -3.312 3.730 1.00 0.00 N ATOM 162 CA GLU A 15 6.680 -2.834 4.745 1.00 0.00 C ATOM 163 C GLU A 15 6.974 -3.926 5.770 1.00 0.00 C ATOM 164 O GLU A 15 8.128 -4.162 6.129 1.00 0.00 O ATOM 165 CB GLU A 15 6.114 -1.599 5.448 1.00 0.00 C ATOM 166 CG GLU A 15 5.775 -0.461 4.500 1.00 0.00 C ATOM 167 CD GLU A 15 5.412 0.818 5.229 1.00 0.00 C ATOM 168 OE1 GLU A 15 4.254 0.932 5.684 1.00 0.00 O ATOM 169 OE2 GLU A 15 6.284 1.704 5.344 1.00 0.00 O ATOM 0 H GLU A 15 4.874 -2.788 3.679 1.00 0.00 H new ATOM 0 HA GLU A 15 7.612 -2.565 4.248 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.216 -1.883 5.997 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.838 -1.246 6.182 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.626 -0.273 3.846 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.943 -0.760 3.863 1.00 0.00 H new ATOM 176 N CYS A 16 5.921 -4.588 6.239 1.00 0.00 N ATOM 177 CA CYS A 16 6.064 -5.654 7.223 1.00 0.00 C ATOM 178 C CYS A 16 5.480 -6.962 6.697 1.00 0.00 C ATOM 179 O CYS A 16 4.881 -6.999 5.622 1.00 0.00 O ATOM 180 CB CYS A 16 5.374 -5.264 8.532 1.00 0.00 C ATOM 181 SG CYS A 16 3.577 -5.564 8.543 1.00 0.00 S ATOM 0 H CYS A 16 4.959 -4.405 5.953 1.00 0.00 H new ATOM 0 HA CYS A 16 7.128 -5.801 7.411 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.830 -5.821 9.351 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.556 -4.207 8.726 1.00 0.00 H new ATOM 0 HG CYS A 16 3.052 -5.096 7.449 1.00 0.00 H new ATOM 186 N ASP A 17 5.659 -8.033 7.462 1.00 0.00 N ATOM 187 CA ASP A 17 5.148 -9.343 7.075 1.00 0.00 C ATOM 188 C ASP A 17 3.812 -9.628 7.753 1.00 0.00 C ATOM 189 O ASP A 17 3.765 -9.969 8.936 1.00 0.00 O ATOM 190 CB ASP A 17 6.159 -10.434 7.434 1.00 0.00 C ATOM 191 CG ASP A 17 7.485 -10.252 6.721 1.00 0.00 C ATOM 192 OD1 ASP A 17 8.050 -9.141 6.794 1.00 0.00 O ATOM 193 OD2 ASP A 17 7.957 -11.221 6.090 1.00 0.00 O ATOM 0 H ASP A 17 6.154 -8.020 8.354 1.00 0.00 H new ATOM 0 HA ASP A 17 4.994 -9.341 5.996 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.326 -10.431 8.511 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.743 -11.409 7.179 1.00 0.00 H new ATOM 198 N CYS A 18 2.729 -9.485 6.998 1.00 0.00 N ATOM 199 CA CYS A 18 1.391 -9.725 7.526 1.00 0.00 C ATOM 200 C CYS A 18 0.412 -10.049 6.402 1.00 0.00 C ATOM 201 O CYS A 18 0.320 -9.318 5.416 1.00 0.00 O ATOM 202 CB CYS A 18 0.902 -8.505 8.308 1.00 0.00 C ATOM 203 SG CYS A 18 1.426 -8.478 10.038 1.00 0.00 S ATOM 0 H CYS A 18 2.751 -9.204 6.018 1.00 0.00 H new ATOM 0 HA CYS A 18 1.441 -10.582 8.198 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.264 -7.602 7.816 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.187 -8.474 8.269 1.00 0.00 H new ATOM 0 HG CYS A 18 2.568 -9.089 10.155 1.00 0.00 H new ATOM 209 N ARG A 19 -0.315 -11.151 6.557 1.00 0.00 N ATOM 210 CA ARG A 19 -1.285 -11.574 5.554 1.00 0.00 C ATOM 211 C ARG A 19 -2.692 -11.124 5.935 1.00 0.00 C ATOM 212 O ARG A 19 -3.012 -10.983 7.115 1.00 0.00 O ATOM 213 CB ARG A 19 -1.250 -13.094 5.390 1.00 0.00 C ATOM 214 CG ARG A 19 -1.989 -13.591 4.158 1.00 0.00 C ATOM 215 CD ARG A 19 -1.424 -14.913 3.665 1.00 0.00 C ATOM 216 NE ARG A 19 -1.711 -16.009 4.586 1.00 0.00 N ATOM 217 CZ ARG A 19 -2.919 -16.537 4.746 1.00 0.00 C ATOM 218 NH1 ARG A 19 -3.947 -16.073 4.050 1.00 0.00 N ATOM 219 NH2 ARG A 19 -3.101 -17.533 5.604 1.00 0.00 N ATOM 0 H ARG A 19 -0.251 -11.767 7.368 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.018 -11.107 4.606 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.212 -13.421 5.337 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.685 -13.557 6.276 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.047 -13.711 4.391 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.919 -12.846 3.365 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.843 -15.144 2.686 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.346 -14.821 3.536 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.942 -16.390 5.137 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.812 -15.308 3.389 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.873 -16.481 4.175 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.313 -17.894 6.141 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.029 -17.938 5.726 1.00 0.00 H new ATOM 233 N PHE A 20 -3.529 -10.900 4.927 1.00 0.00 N ATOM 234 CA PHE A 20 -4.902 -10.465 5.155 1.00 0.00 C ATOM 235 C PHE A 20 -5.850 -11.104 4.146 1.00 0.00 C ATOM 236 O PHE A 20 -5.415 -11.741 3.186 1.00 0.00 O ATOM 237 CB PHE A 20 -4.997 -8.940 5.067 1.00 0.00 C ATOM 238 CG PHE A 20 -3.956 -8.226 5.880 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.056 -8.169 7.261 1.00 0.00 C ATOM 240 CD2 PHE A 20 -2.877 -7.613 5.264 1.00 0.00 C ATOM 241 CE1 PHE A 20 -3.099 -7.512 8.012 1.00 0.00 C ATOM 242 CE2 PHE A 20 -1.917 -6.954 6.010 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.028 -6.905 7.386 1.00 0.00 C ATOM 0 H PHE A 20 -3.280 -11.013 3.944 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.196 -10.784 6.155 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.902 -8.638 4.024 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.986 -8.626 5.401 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.891 -8.643 7.756 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.785 -7.650 4.189 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.189 -7.473 9.088 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.082 -6.478 5.518 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.279 -6.393 7.971 1.00 0.00 H new ATOM 253 N SER A 21 -7.149 -10.931 4.370 1.00 0.00 N ATOM 254 CA SER A 21 -8.160 -11.494 3.484 1.00 0.00 C ATOM 255 C SER A 21 -8.922 -10.390 2.757 1.00 0.00 C ATOM 256 O SER A 21 -9.167 -10.478 1.555 1.00 0.00 O ATOM 257 CB SER A 21 -9.136 -12.366 4.277 1.00 0.00 C ATOM 258 OG SER A 21 -8.448 -13.366 5.007 1.00 0.00 O ATOM 0 H SER A 21 -7.526 -10.405 5.158 1.00 0.00 H new ATOM 0 HA SER A 21 -7.653 -12.111 2.742 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.712 -11.743 4.961 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.847 -12.833 3.596 1.00 0.00 H new ATOM 0 HG SER A 21 -9.093 -13.909 5.507 1.00 0.00 H new ATOM 264 N GLU A 22 -9.294 -9.350 3.498 1.00 0.00 N ATOM 265 CA GLU A 22 -10.029 -8.229 2.925 1.00 0.00 C ATOM 266 C GLU A 22 -9.078 -7.109 2.512 1.00 0.00 C ATOM 267 O GLU A 22 -8.277 -6.634 3.317 1.00 0.00 O ATOM 268 CB GLU A 22 -11.056 -7.697 3.927 1.00 0.00 C ATOM 269 CG GLU A 22 -12.227 -8.638 4.155 1.00 0.00 C ATOM 270 CD GLU A 22 -13.505 -7.903 4.509 1.00 0.00 C ATOM 271 OE1 GLU A 22 -13.467 -7.059 5.429 1.00 0.00 O ATOM 272 OE2 GLU A 22 -14.542 -8.172 3.868 1.00 0.00 O ATOM 0 H GLU A 22 -9.098 -9.261 4.495 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.550 -8.586 2.037 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.559 -7.511 4.879 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.435 -6.738 3.572 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.391 -9.232 3.256 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.979 -9.334 4.956 1.00 0.00 H new ATOM 279 N GLU A 23 -9.172 -6.694 1.253 1.00 0.00 N ATOM 280 CA GLU A 23 -8.320 -5.631 0.734 1.00 0.00 C ATOM 281 C GLU A 23 -8.268 -4.453 1.702 1.00 0.00 C ATOM 282 O GLU A 23 -7.200 -3.904 1.972 1.00 0.00 O ATOM 283 CB GLU A 23 -8.826 -5.162 -0.632 1.00 0.00 C ATOM 284 CG GLU A 23 -7.873 -4.215 -1.342 1.00 0.00 C ATOM 285 CD GLU A 23 -8.092 -2.766 -0.953 1.00 0.00 C ATOM 286 OE1 GLU A 23 -9.242 -2.407 -0.626 1.00 0.00 O ATOM 287 OE2 GLU A 23 -7.112 -1.992 -0.977 1.00 0.00 O ATOM 0 H GLU A 23 -9.829 -7.078 0.574 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.312 -6.031 0.622 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -8.998 -6.033 -1.265 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.788 -4.666 -0.503 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.846 -4.498 -1.111 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.998 -4.321 -2.420 1.00 0.00 H new ATOM 294 N ALA A 24 -9.430 -4.069 2.220 1.00 0.00 N ATOM 295 CA ALA A 24 -9.518 -2.957 3.159 1.00 0.00 C ATOM 296 C ALA A 24 -8.567 -3.154 4.334 1.00 0.00 C ATOM 297 O ALA A 24 -7.812 -2.250 4.692 1.00 0.00 O ATOM 298 CB ALA A 24 -10.948 -2.798 3.655 1.00 0.00 C ATOM 0 H ALA A 24 -10.324 -4.511 2.005 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.223 -2.047 2.636 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.000 -1.964 4.355 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.607 -2.603 2.809 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.263 -3.713 4.156 1.00 0.00 H new ATOM 304 N SER A 25 -8.608 -4.341 4.930 1.00 0.00 N ATOM 305 CA SER A 25 -7.753 -4.655 6.069 1.00 0.00 C ATOM 306 C SER A 25 -6.305 -4.269 5.782 1.00 0.00 C ATOM 307 O SER A 25 -5.632 -3.669 6.622 1.00 0.00 O ATOM 308 CB SER A 25 -7.838 -6.146 6.403 1.00 0.00 C ATOM 309 OG SER A 25 -9.097 -6.470 6.967 1.00 0.00 O ATOM 0 H SER A 25 -9.224 -5.101 4.643 1.00 0.00 H new ATOM 0 HA SER A 25 -8.103 -4.078 6.925 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.678 -6.734 5.499 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.044 -6.412 7.101 1.00 0.00 H new ATOM 0 HG SER A 25 -9.128 -7.428 7.170 1.00 0.00 H new ATOM 315 N LEU A 26 -5.830 -4.619 4.592 1.00 0.00 N ATOM 316 CA LEU A 26 -4.462 -4.309 4.193 1.00 0.00 C ATOM 317 C LEU A 26 -4.182 -2.815 4.320 1.00 0.00 C ATOM 318 O LEU A 26 -3.181 -2.408 4.909 1.00 0.00 O ATOM 319 CB LEU A 26 -4.214 -4.766 2.754 1.00 0.00 C ATOM 320 CG LEU A 26 -2.939 -4.240 2.093 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.715 -4.947 2.655 1.00 0.00 C ATOM 322 CD2 LEU A 26 -3.011 -4.412 0.583 1.00 0.00 C ATOM 0 H LEU A 26 -6.372 -5.118 3.886 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.785 -4.844 4.860 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.184 -5.855 2.740 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.066 -4.463 2.146 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.851 -3.176 2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.818 -4.560 2.173 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.654 -4.771 3.729 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.795 -6.018 2.467 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.095 -4.032 0.129 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.124 -5.469 0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.865 -3.858 0.194 1.00 0.00 H new ATOM 334 N LYS A 27 -5.074 -2.002 3.764 1.00 0.00 N ATOM 335 CA LYS A 27 -4.926 -0.553 3.817 1.00 0.00 C ATOM 336 C LYS A 27 -4.922 -0.059 5.260 1.00 0.00 C ATOM 337 O LYS A 27 -3.950 0.543 5.717 1.00 0.00 O ATOM 338 CB LYS A 27 -6.056 0.125 3.039 1.00 0.00 C ATOM 339 CG LYS A 27 -5.937 -0.034 1.533 1.00 0.00 C ATOM 340 CD LYS A 27 -6.888 0.896 0.797 1.00 0.00 C ATOM 341 CE LYS A 27 -8.311 0.360 0.808 1.00 0.00 C ATOM 342 NZ LYS A 27 -9.301 1.405 0.426 1.00 0.00 N ATOM 0 H LYS A 27 -5.908 -2.323 3.271 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.971 -0.294 3.359 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.010 -0.289 3.366 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.069 1.187 3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.912 0.173 1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.150 -1.067 1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.866 1.882 1.261 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.553 1.020 -0.233 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.387 -0.481 0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.548 -0.019 1.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.259 1.000 0.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.246 2.197 1.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.090 1.749 -0.533 1.00 0.00 H new ATOM 356 N ARG A 28 -6.013 -0.318 5.973 1.00 0.00 N ATOM 357 CA ARG A 28 -6.134 0.100 7.364 1.00 0.00 C ATOM 358 C ARG A 28 -4.891 -0.289 8.159 1.00 0.00 C ATOM 359 O ARG A 28 -4.242 0.559 8.772 1.00 0.00 O ATOM 360 CB ARG A 28 -7.376 -0.527 8.001 1.00 0.00 C ATOM 361 CG ARG A 28 -8.633 0.311 7.837 1.00 0.00 C ATOM 362 CD ARG A 28 -9.231 0.152 6.447 1.00 0.00 C ATOM 363 NE ARG A 28 -10.370 1.041 6.237 1.00 0.00 N ATOM 364 CZ ARG A 28 -10.995 1.172 5.072 1.00 0.00 C ATOM 365 NH1 ARG A 28 -10.592 0.476 4.018 1.00 0.00 N ATOM 366 NH2 ARG A 28 -12.024 2.001 4.959 1.00 0.00 N ATOM 0 H ARG A 28 -6.826 -0.816 5.610 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.232 1.185 7.384 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.544 -1.509 7.559 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.190 -0.683 9.064 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.368 0.017 8.586 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.398 1.360 8.015 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.467 0.359 5.698 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.546 -0.882 6.304 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.704 1.592 7.028 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.800 -0.162 4.100 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.074 0.578 3.125 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.337 2.539 5.767 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.503 2.101 4.064 1.00 0.00 H new ATOM 380 N HIS A 29 -4.565 -1.578 8.145 1.00 0.00 N ATOM 381 CA HIS A 29 -3.399 -2.080 8.864 1.00 0.00 C ATOM 382 C HIS A 29 -2.221 -1.120 8.726 1.00 0.00 C ATOM 383 O HIS A 29 -1.679 -0.637 9.721 1.00 0.00 O ATOM 384 CB HIS A 29 -3.009 -3.463 8.344 1.00 0.00 C ATOM 385 CG HIS A 29 -1.556 -3.781 8.517 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.069 -4.531 9.567 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.481 -3.446 7.766 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.243 -4.643 9.455 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.625 -3.994 8.370 1.00 0.00 N ATOM 0 H HIS A 29 -5.092 -2.293 7.644 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.660 -2.158 9.920 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.602 -4.217 8.862 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.263 -3.529 7.286 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.491 -2.857 6.860 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.892 -5.175 10.135 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.585 -3.913 8.035 1.00 0.00 H new ATOM 397 N THR A 30 -1.828 -0.848 7.485 1.00 0.00 N ATOM 398 CA THR A 30 -0.713 0.051 7.216 1.00 0.00 C ATOM 399 C THR A 30 -0.806 1.312 8.068 1.00 0.00 C ATOM 400 O THR A 30 0.128 1.653 8.795 1.00 0.00 O ATOM 401 CB THR A 30 -0.660 0.452 5.730 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.495 -0.714 4.914 1.00 0.00 O ATOM 403 CG2 THR A 30 0.482 1.423 5.472 1.00 0.00 C ATOM 0 H THR A 30 -2.266 -1.238 6.650 1.00 0.00 H new ATOM 0 HA THR A 30 0.198 -0.490 7.471 1.00 0.00 H new ATOM 0 HB THR A 30 -1.599 0.944 5.475 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.335 -1.218 4.890 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.499 1.692 4.416 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.339 2.321 6.073 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.427 0.953 5.742 1.00 0.00 H new ATOM 411 N LEU A 31 -1.938 2.001 7.974 1.00 0.00 N ATOM 412 CA LEU A 31 -2.154 3.225 8.737 1.00 0.00 C ATOM 413 C LEU A 31 -2.218 2.931 10.233 1.00 0.00 C ATOM 414 O LEU A 31 -1.975 3.810 11.058 1.00 0.00 O ATOM 415 CB LEU A 31 -3.445 3.910 8.285 1.00 0.00 C ATOM 416 CG LEU A 31 -3.308 4.908 7.134 1.00 0.00 C ATOM 417 CD1 LEU A 31 -4.677 5.281 6.586 1.00 0.00 C ATOM 418 CD2 LEU A 31 -2.558 6.150 7.591 1.00 0.00 C ATOM 0 H LEU A 31 -2.720 1.733 7.377 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.312 3.892 8.552 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.157 3.140 7.989 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.876 4.430 9.141 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.736 4.436 6.335 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.560 5.992 5.768 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.179 4.385 6.220 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.275 5.734 7.377 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.470 6.849 6.759 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.103 6.624 8.407 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.563 5.868 7.935 1.00 0.00 H new ATOM 430 N GLN A 32 -2.544 1.688 10.572 1.00 0.00 N ATOM 431 CA GLN A 32 -2.638 1.278 11.968 1.00 0.00 C ATOM 432 C GLN A 32 -1.253 1.160 12.595 1.00 0.00 C ATOM 433 O GLN A 32 -0.909 1.905 13.514 1.00 0.00 O ATOM 434 CB GLN A 32 -3.377 -0.057 12.082 1.00 0.00 C ATOM 435 CG GLN A 32 -3.993 -0.297 13.451 1.00 0.00 C ATOM 436 CD GLN A 32 -4.257 -1.765 13.722 1.00 0.00 C ATOM 437 OE1 GLN A 32 -3.944 -2.626 12.900 1.00 0.00 O ATOM 438 NE2 GLN A 32 -4.836 -2.058 14.880 1.00 0.00 N ATOM 0 H GLN A 32 -2.747 0.948 9.900 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.198 2.042 12.507 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.163 -0.093 11.328 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.683 -0.867 11.858 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.327 0.096 14.219 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.929 0.257 13.526 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.079 -1.312 15.532 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.038 -3.029 15.118 1.00 0.00 H new ATOM 447 N THR A 33 -0.459 0.219 12.093 1.00 0.00 N ATOM 448 CA THR A 33 0.888 0.002 12.605 1.00 0.00 C ATOM 449 C THR A 33 1.862 1.031 12.042 1.00 0.00 C ATOM 450 O THR A 33 2.665 1.608 12.777 1.00 0.00 O ATOM 451 CB THR A 33 1.398 -1.411 12.264 1.00 0.00 C ATOM 452 OG1 THR A 33 2.714 -1.599 12.796 1.00 0.00 O ATOM 453 CG2 THR A 33 1.418 -1.630 10.758 1.00 0.00 C ATOM 0 H THR A 33 -0.726 -0.405 11.332 1.00 0.00 H new ATOM 0 HA THR A 33 0.836 0.109 13.688 1.00 0.00 H new ATOM 0 HB THR A 33 0.719 -2.136 12.712 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.030 -2.500 12.576 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.782 -2.634 10.541 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.410 -1.515 10.360 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.077 -0.897 10.292 1.00 0.00 H new ATOM 461 N HIS A 34 1.786 1.257 10.734 1.00 0.00 N ATOM 462 CA HIS A 34 2.661 2.218 10.073 1.00 0.00 C ATOM 463 C HIS A 34 2.003 3.593 10.001 1.00 0.00 C ATOM 464 O HIS A 34 1.425 3.962 8.979 1.00 0.00 O ATOM 465 CB HIS A 34 3.015 1.735 8.666 1.00 0.00 C ATOM 466 CG HIS A 34 3.337 0.274 8.598 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.235 -0.339 9.447 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.875 -0.697 7.777 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.312 -1.623 9.149 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.496 -1.867 8.139 1.00 0.00 N ATOM 0 H HIS A 34 1.128 0.788 10.112 1.00 0.00 H new ATOM 0 HA HIS A 34 3.575 2.302 10.661 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.180 1.946 7.997 1.00 0.00 H new ATOM 0 HB3 HIS A 34 3.869 2.304 8.299 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.152 -0.575 6.984 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.936 -2.350 9.647 1.00 0.00 H new ATOM 0 HE2 HIS A 34 3.351 -2.776 7.700 1.00 0.00 H new