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 90:sc= 0.999 USER MOD Set 1.2: A 16 CYS SG : rot -38:sc= 1.83 USER MOD Set 1.3: A 18 CYS SG : rot 101:sc= 0.384 USER MOD Set 1.4: A 29 HIS : no HD1:sc= -1.05! K(o=-1!,f=-3.4) USER MOD Set 1.5: A 30 THR OG1 : rot 67:sc= 0.00429 USER MOD Set 1.6: A 33 THR OG1 : rot 88:sc= 0.163 USER MOD Set 1.7: A 34 HIS : no HD1:sc= -3.36 K(o=-1,f=-3.8) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.388 X(o=-0.39,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.681 -11.104 0.386 1.00 0.00 N ATOM 98 CA PHE A 11 -2.926 -9.857 0.360 1.00 0.00 C ATOM 99 C PHE A 11 -1.791 -9.887 1.379 1.00 0.00 C ATOM 100 O PHE A 11 -1.913 -10.494 2.443 1.00 0.00 O ATOM 101 CB PHE A 11 -3.850 -8.671 0.643 1.00 0.00 C ATOM 102 CG PHE A 11 -4.977 -8.541 -0.341 1.00 0.00 C ATOM 103 CD1 PHE A 11 -4.799 -7.854 -1.532 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.214 -9.106 -0.076 1.00 0.00 C ATOM 105 CE1 PHE A 11 -5.835 -7.732 -2.438 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.254 -8.988 -0.980 1.00 0.00 C ATOM 107 CZ PHE A 11 -7.063 -8.301 -2.163 1.00 0.00 C ATOM 0 HA PHE A 11 -2.494 -9.743 -0.634 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.264 -8.775 1.646 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.263 -7.753 0.634 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.840 -7.409 -1.754 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.368 -9.645 0.847 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.685 -7.192 -3.361 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.214 -9.432 -0.761 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.873 -8.209 -2.872 1.00 0.00 H new ATOM 117 N PHE A 12 -0.686 -9.227 1.046 1.00 0.00 N ATOM 118 CA PHE A 12 0.472 -9.179 1.930 1.00 0.00 C ATOM 119 C PHE A 12 0.953 -7.743 2.118 1.00 0.00 C ATOM 120 O PHE A 12 1.197 -7.026 1.147 1.00 0.00 O ATOM 121 CB PHE A 12 1.605 -10.040 1.369 1.00 0.00 C ATOM 122 CG PHE A 12 2.337 -9.396 0.226 1.00 0.00 C ATOM 123 CD1 PHE A 12 3.416 -8.558 0.461 1.00 0.00 C ATOM 124 CD2 PHE A 12 1.947 -9.628 -1.083 1.00 0.00 C ATOM 125 CE1 PHE A 12 4.092 -7.964 -0.588 1.00 0.00 C ATOM 126 CE2 PHE A 12 2.619 -9.038 -2.136 1.00 0.00 C ATOM 127 CZ PHE A 12 3.692 -8.204 -1.888 1.00 0.00 C ATOM 0 H PHE A 12 -0.569 -8.718 0.170 1.00 0.00 H new ATOM 0 HA PHE A 12 0.173 -9.573 2.901 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.314 -10.258 2.167 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.195 -10.994 1.037 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.732 -8.367 1.476 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.108 -10.278 -1.283 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.931 -7.313 -0.392 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.306 -9.229 -3.152 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.217 -7.740 -2.710 1.00 0.00 H new ATOM 137 N CYS A 13 1.087 -7.330 3.374 1.00 0.00 N ATOM 138 CA CYS A 13 1.538 -5.980 3.691 1.00 0.00 C ATOM 139 C CYS A 13 2.864 -5.674 3.002 1.00 0.00 C ATOM 140 O CYS A 13 3.683 -6.566 2.784 1.00 0.00 O ATOM 141 CB CYS A 13 1.686 -5.813 5.205 1.00 0.00 C ATOM 142 SG CYS A 13 1.955 -4.092 5.739 1.00 0.00 S ATOM 0 H CYS A 13 0.890 -7.911 4.189 1.00 0.00 H new ATOM 0 HA CYS A 13 0.789 -5.277 3.326 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.790 -6.198 5.692 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.522 -6.423 5.547 1.00 0.00 H new ATOM 0 HG CYS A 13 0.808 -3.524 5.965 1.00 0.00 H new ATOM 147 N ASN A 14 3.068 -4.405 2.661 1.00 0.00 N ATOM 148 CA ASN A 14 4.295 -3.980 1.996 1.00 0.00 C ATOM 149 C ASN A 14 5.405 -3.730 3.012 1.00 0.00 C ATOM 150 O ASN A 14 6.487 -4.309 2.919 1.00 0.00 O ATOM 151 CB ASN A 14 4.042 -2.713 1.177 1.00 0.00 C ATOM 152 CG ASN A 14 5.310 -2.171 0.545 1.00 0.00 C ATOM 153 OD1 ASN A 14 5.691 -1.023 0.777 1.00 0.00 O ATOM 154 ND2 ASN A 14 5.971 -2.997 -0.258 1.00 0.00 N ATOM 0 H ASN A 14 2.400 -3.654 2.834 1.00 0.00 H new ATOM 0 HA ASN A 14 4.613 -4.780 1.327 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.313 -2.928 0.396 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.604 -1.949 1.820 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.831 -2.688 -0.711 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.618 -3.940 -0.422 1.00 0.00 H new ATOM 161 N GLU A 15 5.129 -2.863 3.981 1.00 0.00 N ATOM 162 CA GLU A 15 6.105 -2.536 5.014 1.00 0.00 C ATOM 163 C GLU A 15 6.537 -3.788 5.770 1.00 0.00 C ATOM 164 O GLU A 15 7.726 -4.102 5.848 1.00 0.00 O ATOM 165 CB GLU A 15 5.524 -1.512 5.991 1.00 0.00 C ATOM 166 CG GLU A 15 5.356 -0.126 5.391 1.00 0.00 C ATOM 167 CD GLU A 15 6.656 0.436 4.849 1.00 0.00 C ATOM 168 OE1 GLU A 15 7.501 0.865 5.662 1.00 0.00 O ATOM 169 OE2 GLU A 15 6.827 0.448 3.612 1.00 0.00 O ATOM 0 H GLU A 15 4.238 -2.375 4.072 1.00 0.00 H new ATOM 0 HA GLU A 15 6.980 -2.106 4.527 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.555 -1.867 6.342 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.174 -1.445 6.863 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.620 -0.168 4.588 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.961 0.549 6.150 1.00 0.00 H new ATOM 176 N CYS A 16 5.564 -4.501 6.328 1.00 0.00 N ATOM 177 CA CYS A 16 5.841 -5.719 7.080 1.00 0.00 C ATOM 178 C CYS A 16 5.308 -6.945 6.345 1.00 0.00 C ATOM 179 O CYS A 16 4.694 -6.828 5.284 1.00 0.00 O ATOM 180 CB CYS A 16 5.218 -5.635 8.474 1.00 0.00 C ATOM 181 SG CYS A 16 3.409 -5.851 8.494 1.00 0.00 S ATOM 0 H CYS A 16 4.575 -4.256 6.273 1.00 0.00 H new ATOM 0 HA CYS A 16 6.922 -5.818 7.178 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.671 -6.396 9.109 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.463 -4.667 8.912 1.00 0.00 H new ATOM 0 HG CYS A 16 2.890 -5.263 7.457 1.00 0.00 H new ATOM 186 N ASP A 17 5.548 -8.120 6.915 1.00 0.00 N ATOM 187 CA ASP A 17 5.091 -9.369 6.316 1.00 0.00 C ATOM 188 C ASP A 17 3.861 -9.903 7.044 1.00 0.00 C ATOM 189 O ASP A 17 3.979 -10.630 8.031 1.00 0.00 O ATOM 190 CB ASP A 17 6.209 -10.412 6.344 1.00 0.00 C ATOM 191 CG ASP A 17 7.056 -10.319 7.598 1.00 0.00 C ATOM 192 OD1 ASP A 17 8.032 -9.542 7.598 1.00 0.00 O ATOM 193 OD2 ASP A 17 6.742 -11.025 8.580 1.00 0.00 O ATOM 0 H ASP A 17 6.057 -8.234 7.792 1.00 0.00 H new ATOM 0 HA ASP A 17 4.819 -9.168 5.280 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.774 -11.409 6.276 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.845 -10.282 5.469 1.00 0.00 H new ATOM 198 N CYS A 18 2.683 -9.537 6.550 1.00 0.00 N ATOM 199 CA CYS A 18 1.431 -9.978 7.155 1.00 0.00 C ATOM 200 C CYS A 18 0.511 -10.599 6.109 1.00 0.00 C ATOM 201 O CYS A 18 0.850 -10.657 4.927 1.00 0.00 O ATOM 202 CB CYS A 18 0.728 -8.803 7.836 1.00 0.00 C ATOM 203 SG CYS A 18 1.203 -8.560 9.564 1.00 0.00 S ATOM 0 H CYS A 18 2.569 -8.937 5.733 1.00 0.00 H new ATOM 0 HA CYS A 18 1.665 -10.736 7.903 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.945 -7.891 7.279 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.350 -8.959 7.785 1.00 0.00 H new ATOM 0 HG CYS A 18 2.066 -7.591 9.645 1.00 0.00 H new ATOM 209 N ARG A 19 -0.652 -11.064 6.552 1.00 0.00 N ATOM 210 CA ARG A 19 -1.619 -11.684 5.655 1.00 0.00 C ATOM 211 C ARG A 19 -3.043 -11.279 6.026 1.00 0.00 C ATOM 212 O ARG A 19 -3.402 -11.241 7.203 1.00 0.00 O ATOM 213 CB ARG A 19 -1.484 -13.207 5.698 1.00 0.00 C ATOM 214 CG ARG A 19 -1.821 -13.811 7.051 1.00 0.00 C ATOM 215 CD ARG A 19 -1.188 -15.182 7.223 1.00 0.00 C ATOM 216 NE ARG A 19 0.270 -15.111 7.267 1.00 0.00 N ATOM 217 CZ ARG A 19 1.045 -16.126 7.631 1.00 0.00 C ATOM 218 NH1 ARG A 19 0.504 -17.285 7.980 1.00 0.00 N ATOM 219 NH2 ARG A 19 2.364 -15.984 7.644 1.00 0.00 N ATOM 0 H ARG A 19 -0.948 -11.023 7.527 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.412 -11.336 4.643 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.138 -13.643 4.942 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.463 -13.480 5.432 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.475 -13.147 7.843 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.903 -13.893 7.154 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.556 -15.638 8.142 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.495 -15.828 6.401 1.00 0.00 H new ATOM 0 HE ARG A 19 0.718 -14.233 7.004 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.510 -17.398 7.969 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.101 -18.063 8.259 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.784 -15.094 7.374 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.958 -16.764 7.924 1.00 0.00 H new ATOM 233 N PHE A 20 -3.849 -10.975 5.014 1.00 0.00 N ATOM 234 CA PHE A 20 -5.233 -10.571 5.234 1.00 0.00 C ATOM 235 C PHE A 20 -6.149 -11.166 4.169 1.00 0.00 C ATOM 236 O PHE A 20 -5.699 -11.542 3.086 1.00 0.00 O ATOM 237 CB PHE A 20 -5.348 -9.045 5.227 1.00 0.00 C ATOM 238 CG PHE A 20 -4.587 -8.382 6.339 1.00 0.00 C ATOM 239 CD1 PHE A 20 -5.180 -8.171 7.573 1.00 0.00 C ATOM 240 CD2 PHE A 20 -3.278 -7.969 6.150 1.00 0.00 C ATOM 241 CE1 PHE A 20 -4.482 -7.560 8.597 1.00 0.00 C ATOM 242 CE2 PHE A 20 -2.575 -7.357 7.171 1.00 0.00 C ATOM 243 CZ PHE A 20 -3.178 -7.154 8.396 1.00 0.00 C ATOM 0 H PHE A 20 -3.568 -11.001 4.034 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.545 -10.948 6.208 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.985 -8.666 4.272 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.399 -8.767 5.301 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -6.199 -8.488 7.737 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.801 -8.127 5.194 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.956 -7.400 9.554 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.556 -7.038 7.010 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.630 -6.678 9.196 1.00 0.00 H new ATOM 253 N SER A 21 -7.438 -11.250 4.484 1.00 0.00 N ATOM 254 CA SER A 21 -8.417 -11.803 3.557 1.00 0.00 C ATOM 255 C SER A 21 -9.205 -10.691 2.871 1.00 0.00 C ATOM 256 O SER A 21 -10.317 -10.909 2.392 1.00 0.00 O ATOM 257 CB SER A 21 -9.375 -12.742 4.294 1.00 0.00 C ATOM 258 OG SER A 21 -9.842 -12.153 5.495 1.00 0.00 O ATOM 0 H SER A 21 -7.828 -10.942 5.375 1.00 0.00 H new ATOM 0 HA SER A 21 -7.880 -12.368 2.795 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.221 -12.982 3.650 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.868 -13.681 4.518 1.00 0.00 H new ATOM 0 HG SER A 21 -10.454 -12.772 5.946 1.00 0.00 H new ATOM 264 N GLU A 22 -8.619 -9.499 2.829 1.00 0.00 N ATOM 265 CA GLU A 22 -9.266 -8.352 2.202 1.00 0.00 C ATOM 266 C GLU A 22 -8.304 -7.171 2.105 1.00 0.00 C ATOM 267 O GLU A 22 -7.558 -6.887 3.041 1.00 0.00 O ATOM 268 CB GLU A 22 -10.511 -7.946 2.993 1.00 0.00 C ATOM 269 CG GLU A 22 -11.565 -7.245 2.152 1.00 0.00 C ATOM 270 CD GLU A 22 -11.886 -7.997 0.875 1.00 0.00 C ATOM 271 OE1 GLU A 22 -12.055 -9.233 0.942 1.00 0.00 O ATOM 272 OE2 GLU A 22 -11.970 -7.351 -0.190 1.00 0.00 O ATOM 0 H GLU A 22 -7.698 -9.302 3.221 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.563 -8.640 1.194 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.951 -8.836 3.444 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.214 -7.288 3.810 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.476 -7.129 2.740 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.217 -6.243 1.902 1.00 0.00 H new ATOM 279 N GLU A 23 -8.329 -6.488 0.965 1.00 0.00 N ATOM 280 CA GLU A 23 -7.459 -5.339 0.744 1.00 0.00 C ATOM 281 C GLU A 23 -7.670 -4.281 1.824 1.00 0.00 C ATOM 282 O GLU A 23 -6.758 -3.966 2.587 1.00 0.00 O ATOM 283 CB GLU A 23 -7.717 -4.733 -0.637 1.00 0.00 C ATOM 284 CG GLU A 23 -7.281 -3.282 -0.756 1.00 0.00 C ATOM 285 CD GLU A 23 -7.355 -2.765 -2.179 1.00 0.00 C ATOM 286 OE1 GLU A 23 -6.739 -3.387 -3.070 1.00 0.00 O ATOM 287 OE2 GLU A 23 -8.030 -1.739 -2.403 1.00 0.00 O ATOM 0 H GLU A 23 -8.942 -6.710 0.181 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.426 -5.683 0.794 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.192 -5.324 -1.388 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.781 -4.804 -0.862 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.910 -2.664 -0.116 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.259 -3.183 -0.390 1.00 0.00 H new ATOM 294 N ALA A 24 -8.881 -3.736 1.880 1.00 0.00 N ATOM 295 CA ALA A 24 -9.214 -2.715 2.866 1.00 0.00 C ATOM 296 C ALA A 24 -8.591 -3.036 4.220 1.00 0.00 C ATOM 297 O ALA A 24 -7.829 -2.239 4.768 1.00 0.00 O ATOM 298 CB ALA A 24 -10.724 -2.579 2.996 1.00 0.00 C ATOM 0 H ALA A 24 -9.647 -3.984 1.254 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.803 -1.766 2.522 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.958 -1.813 3.736 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.148 -2.295 2.033 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.149 -3.531 3.313 1.00 0.00 H new ATOM 304 N SER A 25 -8.921 -4.206 4.756 1.00 0.00 N ATOM 305 CA SER A 25 -8.398 -4.630 6.049 1.00 0.00 C ATOM 306 C SER A 25 -6.920 -4.275 6.180 1.00 0.00 C ATOM 307 O SER A 25 -6.481 -3.759 7.209 1.00 0.00 O ATOM 308 CB SER A 25 -8.589 -6.137 6.232 1.00 0.00 C ATOM 309 OG SER A 25 -9.949 -6.452 6.477 1.00 0.00 O ATOM 0 H SER A 25 -9.549 -4.878 4.314 1.00 0.00 H new ATOM 0 HA SER A 25 -8.952 -4.104 6.827 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.246 -6.661 5.340 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.976 -6.486 7.063 1.00 0.00 H new ATOM 0 HG SER A 25 -10.045 -7.421 6.589 1.00 0.00 H new ATOM 315 N LEU A 26 -6.156 -4.554 5.129 1.00 0.00 N ATOM 316 CA LEU A 26 -4.726 -4.265 5.124 1.00 0.00 C ATOM 317 C LEU A 26 -4.475 -2.761 5.069 1.00 0.00 C ATOM 318 O LEU A 26 -3.682 -2.224 5.842 1.00 0.00 O ATOM 319 CB LEU A 26 -4.051 -4.950 3.935 1.00 0.00 C ATOM 320 CG LEU A 26 -2.601 -4.548 3.663 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.692 -5.039 4.779 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.140 -5.092 2.319 1.00 0.00 C ATOM 0 H LEU A 26 -6.503 -4.980 4.270 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.299 -4.653 6.049 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.084 -6.028 4.095 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.638 -4.743 3.041 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.546 -3.460 3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.664 -4.743 4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.008 -4.601 5.725 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.751 -6.125 4.845 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.106 -4.796 2.142 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.211 -6.180 2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.773 -4.690 1.528 1.00 0.00 H new ATOM 334 N LYS A 27 -5.157 -2.086 4.150 1.00 0.00 N ATOM 335 CA LYS A 27 -5.012 -0.644 3.995 1.00 0.00 C ATOM 336 C LYS A 27 -4.982 0.049 5.353 1.00 0.00 C ATOM 337 O LYS A 27 -4.137 0.910 5.603 1.00 0.00 O ATOM 338 CB LYS A 27 -6.159 -0.083 3.150 1.00 0.00 C ATOM 339 CG LYS A 27 -6.188 -0.622 1.730 1.00 0.00 C ATOM 340 CD LYS A 27 -5.328 0.215 0.798 1.00 0.00 C ATOM 341 CE LYS A 27 -5.199 -0.433 -0.572 1.00 0.00 C ATOM 342 NZ LYS A 27 -4.102 -1.440 -0.608 1.00 0.00 N ATOM 0 H LYS A 27 -5.816 -2.515 3.501 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.067 -0.452 3.488 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.106 -0.316 3.637 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.076 1.003 3.116 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.835 -1.653 1.724 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.215 -0.635 1.366 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.764 1.208 0.692 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.338 0.346 1.234 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.141 -0.913 -0.837 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.011 0.336 -1.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.046 -1.859 -1.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.199 -0.978 -0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.294 -2.188 0.089 1.00 0.00 H new ATOM 356 N ARG A 28 -5.907 -0.332 6.228 1.00 0.00 N ATOM 357 CA ARG A 28 -5.985 0.253 7.561 1.00 0.00 C ATOM 358 C ARG A 28 -4.812 -0.201 8.424 1.00 0.00 C ATOM 359 O ARG A 28 -4.165 0.610 9.088 1.00 0.00 O ATOM 360 CB ARG A 28 -7.305 -0.131 8.233 1.00 0.00 C ATOM 361 CG ARG A 28 -7.747 0.847 9.310 1.00 0.00 C ATOM 362 CD ARG A 28 -9.257 0.835 9.486 1.00 0.00 C ATOM 363 NE ARG A 28 -9.737 2.034 10.168 1.00 0.00 N ATOM 364 CZ ARG A 28 -11.016 2.394 10.209 1.00 0.00 C ATOM 365 NH1 ARG A 28 -11.936 1.651 9.612 1.00 0.00 N ATOM 366 NH2 ARG A 28 -11.375 3.499 10.849 1.00 0.00 N ATOM 0 H ARG A 28 -6.613 -1.043 6.038 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.939 1.337 7.458 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.084 -0.198 7.473 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.204 -1.123 8.674 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.267 0.591 10.255 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.418 1.852 9.047 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.735 0.757 8.510 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.549 -0.048 10.055 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.054 2.627 10.638 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -11.664 0.800 9.119 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -12.917 1.930 9.645 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.669 4.073 11.310 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.357 3.774 10.880 1.00 0.00 H new ATOM 380 N HIS A 29 -4.542 -1.503 8.409 1.00 0.00 N ATOM 381 CA HIS A 29 -3.446 -2.065 9.190 1.00 0.00 C ATOM 382 C HIS A 29 -2.159 -1.276 8.967 1.00 0.00 C ATOM 383 O HIS A 29 -1.414 -1.003 9.909 1.00 0.00 O ATOM 384 CB HIS A 29 -3.229 -3.532 8.820 1.00 0.00 C ATOM 385 CG HIS A 29 -1.825 -4.005 9.045 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.458 -4.792 10.116 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.696 -3.800 8.327 1.00 0.00 C ATOM 388 CE1 HIS A 29 -0.164 -5.048 10.049 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.322 -4.458 8.971 1.00 0.00 N ATOM 0 H HIS A 29 -5.067 -2.188 7.865 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.713 -1.999 10.245 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.910 -4.150 9.405 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.489 -3.676 7.771 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.612 -3.225 7.416 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.401 -5.639 10.755 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.295 -4.487 8.667 1.00 0.00 H new ATOM 397 N THR A 30 -1.903 -0.912 7.715 1.00 0.00 N ATOM 398 CA THR A 30 -0.706 -0.157 7.368 1.00 0.00 C ATOM 399 C THR A 30 -0.738 1.237 7.985 1.00 0.00 C ATOM 400 O THR A 30 0.267 1.717 8.512 1.00 0.00 O ATOM 401 CB THR A 30 -0.546 -0.026 5.841 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.541 -1.325 5.237 1.00 0.00 O ATOM 403 CG2 THR A 30 0.740 0.706 5.492 1.00 0.00 C ATOM 0 H THR A 30 -2.509 -1.128 6.924 1.00 0.00 H new ATOM 0 HA THR A 30 0.143 -0.710 7.768 1.00 0.00 H new ATOM 0 HB THR A 30 -1.388 0.550 5.457 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.425 -1.735 5.336 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.831 0.786 4.409 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.721 1.704 5.929 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.592 0.153 5.887 1.00 0.00 H new ATOM 411 N LEU A 31 -1.896 1.883 7.916 1.00 0.00 N ATOM 412 CA LEU A 31 -2.059 3.223 8.469 1.00 0.00 C ATOM 413 C LEU A 31 -1.753 3.237 9.963 1.00 0.00 C ATOM 414 O LEU A 31 -0.951 4.043 10.434 1.00 0.00 O ATOM 415 CB LEU A 31 -3.482 3.728 8.224 1.00 0.00 C ATOM 416 CG LEU A 31 -3.919 4.934 9.056 1.00 0.00 C ATOM 417 CD1 LEU A 31 -3.382 6.222 8.452 1.00 0.00 C ATOM 418 CD2 LEU A 31 -5.436 4.986 9.164 1.00 0.00 C ATOM 0 H LEU A 31 -2.736 1.501 7.483 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.353 3.884 7.966 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.578 3.986 7.169 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.175 2.909 8.416 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.506 4.827 10.059 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.703 7.069 9.058 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.293 6.186 8.427 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.764 6.335 7.438 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.729 5.851 9.760 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.869 5.068 8.167 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.798 4.076 9.643 1.00 0.00 H new ATOM 430 N GLN A 32 -2.394 2.337 10.702 1.00 0.00 N ATOM 431 CA GLN A 32 -2.188 2.245 12.142 1.00 0.00 C ATOM 432 C GLN A 32 -0.800 1.699 12.460 1.00 0.00 C ATOM 433 O GLN A 32 0.042 2.401 13.022 1.00 0.00 O ATOM 434 CB GLN A 32 -3.258 1.353 12.776 1.00 0.00 C ATOM 435 CG GLN A 32 -4.675 1.862 12.568 1.00 0.00 C ATOM 436 CD GLN A 32 -5.640 1.345 13.617 1.00 0.00 C ATOM 437 OE1 GLN A 32 -5.347 1.370 14.813 1.00 0.00 O ATOM 438 NE2 GLN A 32 -6.799 0.873 13.174 1.00 0.00 N ATOM 0 H GLN A 32 -3.060 1.662 10.327 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.268 3.249 12.560 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.176 0.349 12.359 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.064 1.271 13.845 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.672 2.952 12.588 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.023 1.562 11.580 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -7.000 0.871 12.174 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -7.488 0.512 13.834 1.00 0.00 H new ATOM 447 N THR A 33 -0.567 0.441 12.098 1.00 0.00 N ATOM 448 CA THR A 33 0.718 -0.200 12.345 1.00 0.00 C ATOM 449 C THR A 33 1.864 0.625 11.771 1.00 0.00 C ATOM 450 O THR A 33 2.861 0.878 12.449 1.00 0.00 O ATOM 451 CB THR A 33 0.766 -1.615 11.739 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.328 -2.397 12.233 1.00 0.00 O ATOM 453 CG2 THR A 33 2.080 -2.304 12.075 1.00 0.00 C ATOM 0 H THR A 33 -1.252 -0.154 11.632 1.00 0.00 H new ATOM 0 HA THR A 33 0.832 -0.272 13.427 1.00 0.00 H new ATOM 0 HB THR A 33 0.688 -1.525 10.656 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.112 -2.262 11.660 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.090 -3.302 11.636 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.909 -1.722 11.673 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.183 -2.383 13.157 1.00 0.00 H new ATOM 461 N HIS A 34 1.716 1.044 10.519 1.00 0.00 N ATOM 462 CA HIS A 34 2.739 1.843 9.854 1.00 0.00 C ATOM 463 C HIS A 34 2.247 3.268 9.617 1.00 0.00 C ATOM 464 O HIS A 34 1.888 3.633 8.497 1.00 0.00 O ATOM 465 CB HIS A 34 3.134 1.200 8.524 1.00 0.00 C ATOM 466 CG HIS A 34 3.294 -0.287 8.602 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.130 -0.907 9.507 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.719 -1.278 7.883 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.063 -2.216 9.340 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.213 -2.467 8.360 1.00 0.00 N ATOM 0 H HIS A 34 0.898 0.844 9.944 1.00 0.00 H new ATOM 0 HA HIS A 34 3.613 1.882 10.504 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.377 1.437 7.776 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.070 1.640 8.181 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.004 -1.157 7.083 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.610 -2.955 9.908 1.00 0.00 H new ATOM 0 HE2 HIS A 34 2.964 -3.394 8.014 1.00 0.00 H new