USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 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 10 CYS SG : rot 110:sc= 1.02 USER MOD Set 1.2: A 13 CYS SG : rot 112:sc= 0.243 USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.63 K(o=0.56,f=-1.9) USER MOD Set 1.4: A 30 HIS : no HD1:sc= -1.33 K(o=0.56,f=-2.4!) USER MOD Single : A 6 LYS NZ :NH3+ -152:sc= 0.163 (180deg=0.0143) USER MOD Single : A 9 GLN : amide:sc= 1.19 K(o=1.2,f=-0.071) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0864 USER MOD Single : A 20 SER OG : rot -101:sc= 0.0282 USER MOD Single : A 22 HIS : no HD1:sc= -0.165 X(o=-0.16,f=0.01) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 3.137 -5.097 -3.103 1.00 0.00 N ATOM 62 CA LYS A 6 1.994 -5.878 -3.548 1.00 0.00 C ATOM 63 C LYS A 6 1.307 -5.162 -4.699 1.00 0.00 C ATOM 64 O LYS A 6 1.576 -3.983 -4.947 1.00 0.00 O ATOM 65 CB LYS A 6 1.033 -6.105 -2.381 1.00 0.00 C ATOM 66 CG LYS A 6 1.433 -7.274 -1.494 1.00 0.00 C ATOM 67 CD LYS A 6 0.958 -7.088 -0.061 1.00 0.00 C ATOM 68 CE LYS A 6 2.056 -7.413 0.940 1.00 0.00 C ATOM 69 NZ LYS A 6 1.687 -7.011 2.324 1.00 0.00 N ATOM 0 HA LYS A 6 2.328 -6.853 -3.902 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.985 -5.199 -1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.031 -6.281 -2.773 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.015 -8.196 -1.898 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.517 -7.384 -1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.627 -6.059 0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.096 -7.729 0.123 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.263 -8.483 0.916 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.975 -6.904 0.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.549 -6.797 2.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.081 -6.167 2.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.173 -7.788 2.786 1.00 0.00 H new ATOM 83 N PRO A 7 0.517 -5.896 -5.495 1.00 0.00 N ATOM 84 CA PRO A 7 -0.123 -5.366 -6.707 1.00 0.00 C ATOM 85 C PRO A 7 -1.044 -4.184 -6.416 1.00 0.00 C ATOM 86 O PRO A 7 -1.388 -3.408 -7.312 1.00 0.00 O ATOM 87 CB PRO A 7 -0.925 -6.554 -7.255 1.00 0.00 C ATOM 88 CG PRO A 7 -0.954 -7.562 -6.155 1.00 0.00 C ATOM 89 CD PRO A 7 0.285 -7.338 -5.347 1.00 0.00 C ATOM 0 HA PRO A 7 0.615 -4.981 -7.411 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.934 -6.250 -7.534 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.456 -6.964 -8.150 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.846 -7.441 -5.540 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.978 -8.575 -6.557 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.143 -7.619 -4.304 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.124 -7.923 -5.724 1.00 0.00 H new ATOM 97 N PHE A 8 -1.405 -4.030 -5.151 1.00 0.00 N ATOM 98 CA PHE A 8 -2.236 -2.921 -4.718 1.00 0.00 C ATOM 99 C PHE A 8 -1.512 -2.122 -3.646 1.00 0.00 C ATOM 100 O PHE A 8 -1.339 -2.588 -2.519 1.00 0.00 O ATOM 101 CB PHE A 8 -3.572 -3.438 -4.192 1.00 0.00 C ATOM 102 CG PHE A 8 -4.230 -4.429 -5.107 1.00 0.00 C ATOM 103 CD1 PHE A 8 -5.036 -3.998 -6.147 1.00 0.00 C ATOM 104 CD2 PHE A 8 -4.043 -5.790 -4.926 1.00 0.00 C ATOM 105 CE1 PHE A 8 -5.648 -4.905 -6.989 1.00 0.00 C ATOM 106 CE2 PHE A 8 -4.656 -6.703 -5.767 1.00 0.00 C ATOM 107 CZ PHE A 8 -5.461 -6.259 -6.797 1.00 0.00 C ATOM 0 H PHE A 8 -1.132 -4.666 -4.402 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.432 -2.268 -5.568 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.416 -3.902 -3.218 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.245 -2.594 -4.039 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.188 -2.940 -6.301 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.414 -6.142 -4.122 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.273 -4.555 -7.798 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.505 -7.762 -5.617 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.944 -6.970 -7.451 1.00 0.00 H new ATOM 117 N GLN A 9 -0.955 -0.995 -4.047 1.00 0.00 N ATOM 118 CA GLN A 9 -0.123 -0.198 -3.164 1.00 0.00 C ATOM 119 C GLN A 9 -0.793 1.125 -2.812 1.00 0.00 C ATOM 120 O GLN A 9 -1.292 1.831 -3.690 1.00 0.00 O ATOM 121 CB GLN A 9 1.226 0.071 -3.832 1.00 0.00 C ATOM 122 CG GLN A 9 2.383 -0.665 -3.183 1.00 0.00 C ATOM 123 CD GLN A 9 3.460 0.285 -2.703 1.00 0.00 C ATOM 124 OE1 GLN A 9 4.610 0.208 -3.133 1.00 0.00 O ATOM 125 NE2 GLN A 9 3.094 1.186 -1.806 1.00 0.00 N ATOM 0 H GLN A 9 -1.064 -0.608 -4.985 1.00 0.00 H new ATOM 0 HA GLN A 9 0.025 -0.759 -2.241 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.166 -0.217 -4.882 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.427 1.142 -3.806 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.014 -1.250 -2.341 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.812 -1.369 -3.897 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.129 1.215 -1.476 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.777 1.852 -1.444 1.00 0.00 H new ATOM 134 N CYS A 10 -0.713 1.503 -1.539 1.00 0.00 N ATOM 135 CA CYS A 10 -1.209 2.791 -1.095 1.00 0.00 C ATOM 136 C CYS A 10 -0.215 3.880 -1.480 1.00 0.00 C ATOM 137 O CYS A 10 0.984 3.750 -1.230 1.00 0.00 O ATOM 138 CB CYS A 10 -1.423 2.807 0.427 1.00 0.00 C ATOM 139 SG CYS A 10 -1.213 4.463 1.162 1.00 0.00 S ATOM 0 H CYS A 10 -0.307 0.930 -0.799 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.168 2.974 -1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.425 2.441 0.651 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.720 2.117 0.894 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.368 4.913 1.555 1.00 0.00 H new ATOM 144 N PRO A 11 -0.693 4.959 -2.105 1.00 0.00 N ATOM 145 CA PRO A 11 0.152 6.067 -2.523 1.00 0.00 C ATOM 146 C PRO A 11 0.321 7.119 -1.427 1.00 0.00 C ATOM 147 O PRO A 11 0.869 8.193 -1.666 1.00 0.00 O ATOM 148 CB PRO A 11 -0.621 6.637 -3.703 1.00 0.00 C ATOM 149 CG PRO A 11 -2.054 6.399 -3.367 1.00 0.00 C ATOM 150 CD PRO A 11 -2.098 5.171 -2.490 1.00 0.00 C ATOM 0 HA PRO A 11 1.169 5.754 -2.761 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.416 7.699 -3.834 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.345 6.142 -4.634 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.478 7.259 -2.849 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.644 6.249 -4.272 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.732 5.326 -1.617 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.499 4.311 -3.027 1.00 0.00 H new ATOM 158 N ASP A 12 -0.192 6.826 -0.241 1.00 0.00 N ATOM 159 CA ASP A 12 -0.135 7.777 0.869 1.00 0.00 C ATOM 160 C ASP A 12 0.869 7.337 1.932 1.00 0.00 C ATOM 161 O ASP A 12 1.780 8.087 2.287 1.00 0.00 O ATOM 162 CB ASP A 12 -1.517 7.932 1.501 1.00 0.00 C ATOM 163 CG ASP A 12 -1.742 9.311 2.090 1.00 0.00 C ATOM 164 OD1 ASP A 12 -1.149 9.620 3.145 1.00 0.00 O ATOM 165 OD2 ASP A 12 -2.530 10.087 1.509 1.00 0.00 O ATOM 0 H ASP A 12 -0.651 5.943 -0.019 1.00 0.00 H new ATOM 0 HA ASP A 12 0.193 8.736 0.467 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.280 7.734 0.748 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.640 7.183 2.283 1.00 0.00 H new ATOM 170 N CYS A 13 0.697 6.121 2.437 1.00 0.00 N ATOM 171 CA CYS A 13 1.567 5.587 3.477 1.00 0.00 C ATOM 172 C CYS A 13 2.579 4.610 2.896 1.00 0.00 C ATOM 173 O CYS A 13 3.391 4.036 3.631 1.00 0.00 O ATOM 174 CB CYS A 13 0.737 4.868 4.545 1.00 0.00 C ATOM 175 SG CYS A 13 -0.936 5.547 4.797 1.00 0.00 S ATOM 0 H CYS A 13 -0.042 5.483 2.141 1.00 0.00 H new ATOM 0 HA CYS A 13 2.100 6.425 3.925 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.650 3.817 4.271 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.276 4.907 5.491 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.820 4.689 4.381 1.00 0.00 H new ATOM 180 N ASP A 14 2.418 4.319 1.608 1.00 0.00 N ATOM 181 CA ASP A 14 3.223 3.307 0.924 1.00 0.00 C ATOM 182 C ASP A 14 2.878 1.921 1.447 1.00 0.00 C ATOM 183 O ASP A 14 3.721 1.024 1.478 1.00 0.00 O ATOM 184 CB ASP A 14 4.722 3.583 1.078 1.00 0.00 C ATOM 185 CG ASP A 14 5.499 3.270 -0.186 1.00 0.00 C ATOM 186 OD1 ASP A 14 4.877 3.165 -1.262 1.00 0.00 O ATOM 187 OD2 ASP A 14 6.740 3.130 -0.115 1.00 0.00 O ATOM 0 H ASP A 14 1.729 4.775 1.010 1.00 0.00 H new ATOM 0 HA ASP A 14 2.988 3.353 -0.139 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.871 4.630 1.343 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.116 2.987 1.901 1.00 0.00 H new ATOM 192 N TRP A 15 1.610 1.737 1.794 1.00 0.00 N ATOM 193 CA TRP A 15 1.120 0.439 2.240 1.00 0.00 C ATOM 194 C TRP A 15 0.986 -0.499 1.051 1.00 0.00 C ATOM 195 O TRP A 15 0.936 -0.049 -0.094 1.00 0.00 O ATOM 196 CB TRP A 15 -0.239 0.590 2.931 1.00 0.00 C ATOM 197 CG TRP A 15 -0.167 0.540 4.423 1.00 0.00 C ATOM 198 CD1 TRP A 15 -0.136 1.605 5.272 1.00 0.00 C ATOM 199 CD2 TRP A 15 -0.131 -0.633 5.242 1.00 0.00 C ATOM 200 NE1 TRP A 15 -0.074 1.167 6.573 1.00 0.00 N ATOM 201 CE2 TRP A 15 -0.065 -0.203 6.582 1.00 0.00 C ATOM 202 CE3 TRP A 15 -0.138 -2.002 4.976 1.00 0.00 C ATOM 203 CZ2 TRP A 15 -0.014 -1.095 7.649 1.00 0.00 C ATOM 204 CZ3 TRP A 15 -0.089 -2.887 6.036 1.00 0.00 C ATOM 205 CH2 TRP A 15 -0.025 -2.431 7.358 1.00 0.00 C ATOM 0 H TRP A 15 0.902 2.471 1.775 1.00 0.00 H new ATOM 0 HA TRP A 15 1.834 0.023 2.951 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.686 1.538 2.630 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.903 -0.201 2.582 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.157 2.641 4.967 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.040 1.765 7.399 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.181 -2.364 3.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 0.033 -0.745 8.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.100 -3.949 5.841 1.00 0.00 H new ATOM 0 HH2 TRP A 15 0.017 -3.149 8.164 1.00 0.00 H new ATOM 216 N SER A 16 0.945 -1.793 1.309 1.00 0.00 N ATOM 217 CA SER A 16 0.831 -2.765 0.237 1.00 0.00 C ATOM 218 C SER A 16 -0.155 -3.861 0.603 1.00 0.00 C ATOM 219 O SER A 16 -0.093 -4.429 1.694 1.00 0.00 O ATOM 220 CB SER A 16 2.202 -3.363 -0.067 1.00 0.00 C ATOM 221 OG SER A 16 3.159 -2.946 0.893 1.00 0.00 O ATOM 0 H SER A 16 0.989 -2.194 2.246 1.00 0.00 H new ATOM 0 HA SER A 16 0.457 -2.259 -0.653 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.136 -4.451 -0.072 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.523 -3.059 -1.063 1.00 0.00 H new ATOM 0 HG SER A 16 4.030 -3.342 0.680 1.00 0.00 H new ATOM 227 N PHE A 17 -1.084 -4.123 -0.301 1.00 0.00 N ATOM 228 CA PHE A 17 -2.120 -5.120 -0.083 1.00 0.00 C ATOM 229 C PHE A 17 -2.204 -6.064 -1.271 1.00 0.00 C ATOM 230 O PHE A 17 -2.065 -5.642 -2.419 1.00 0.00 O ATOM 231 CB PHE A 17 -3.474 -4.437 0.133 1.00 0.00 C ATOM 232 CG PHE A 17 -3.466 -3.466 1.275 1.00 0.00 C ATOM 233 CD1 PHE A 17 -3.075 -2.151 1.080 1.00 0.00 C ATOM 234 CD2 PHE A 17 -3.828 -3.875 2.546 1.00 0.00 C ATOM 235 CE1 PHE A 17 -3.042 -1.263 2.131 1.00 0.00 C ATOM 236 CE2 PHE A 17 -3.801 -2.988 3.604 1.00 0.00 C ATOM 237 CZ PHE A 17 -3.406 -1.680 3.395 1.00 0.00 C ATOM 0 H PHE A 17 -1.142 -3.653 -1.204 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.865 -5.695 0.807 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.760 -3.914 -0.779 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.233 -5.198 0.316 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.793 -1.819 0.092 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.134 -4.897 2.712 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.732 -0.242 1.967 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.088 -3.315 4.592 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.382 -0.984 4.221 1.00 0.00 H new ATOM 247 N SER A 18 -2.414 -7.337 -0.993 1.00 0.00 N ATOM 248 CA SER A 18 -2.539 -8.338 -2.037 1.00 0.00 C ATOM 249 C SER A 18 -3.981 -8.389 -2.531 1.00 0.00 C ATOM 250 O SER A 18 -4.276 -8.942 -3.590 1.00 0.00 O ATOM 251 CB SER A 18 -2.106 -9.699 -1.498 1.00 0.00 C ATOM 252 OG SER A 18 -1.795 -9.611 -0.114 1.00 0.00 O ATOM 0 H SER A 18 -2.502 -7.705 -0.046 1.00 0.00 H new ATOM 0 HA SER A 18 -1.894 -8.074 -2.875 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.902 -10.428 -1.652 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.236 -10.055 -2.050 1.00 0.00 H new ATOM 0 HG SER A 18 -1.521 -10.492 0.216 1.00 0.00 H new ATOM 258 N ARG A 19 -4.865 -7.740 -1.784 1.00 0.00 N ATOM 259 CA ARG A 19 -6.264 -7.641 -2.163 1.00 0.00 C ATOM 260 C ARG A 19 -6.654 -6.207 -2.387 1.00 0.00 C ATOM 261 O ARG A 19 -6.417 -5.325 -1.559 1.00 0.00 O ATOM 262 CB ARG A 19 -7.166 -8.270 -1.102 1.00 0.00 C ATOM 263 CG ARG A 19 -7.293 -9.776 -1.228 1.00 0.00 C ATOM 264 CD ARG A 19 -8.746 -10.234 -1.199 1.00 0.00 C ATOM 265 NE ARG A 19 -9.567 -9.459 -0.265 1.00 0.00 N ATOM 266 CZ ARG A 19 -9.918 -9.885 0.952 1.00 0.00 C ATOM 267 NH1 ARG A 19 -9.454 -11.036 1.416 1.00 0.00 N ATOM 268 NH2 ARG A 19 -10.718 -9.149 1.712 1.00 0.00 N ATOM 0 H ARG A 19 -4.633 -7.273 -0.907 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.395 -8.190 -3.096 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.774 -8.028 -0.114 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.158 -7.823 -1.169 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.829 -10.102 -2.159 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.746 -10.255 -0.415 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.168 -10.152 -2.201 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.785 -11.287 -0.922 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.890 -8.538 -0.562 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.826 -11.601 0.844 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.724 -11.357 2.345 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.067 -8.255 1.368 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.984 -9.477 2.640 1.00 0.00 H new ATOM 282 N SER A 20 -7.287 -6.013 -3.514 1.00 0.00 N ATOM 283 CA SER A 20 -7.777 -4.736 -3.940 1.00 0.00 C ATOM 284 C SER A 20 -8.794 -4.189 -2.947 1.00 0.00 C ATOM 285 O SER A 20 -8.819 -2.992 -2.652 1.00 0.00 O ATOM 286 CB SER A 20 -8.398 -4.948 -5.303 1.00 0.00 C ATOM 287 OG SER A 20 -9.235 -6.092 -5.300 1.00 0.00 O ATOM 0 H SER A 20 -7.480 -6.763 -4.178 1.00 0.00 H new ATOM 0 HA SER A 20 -6.973 -4.002 -3.993 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.977 -4.069 -5.585 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.614 -5.067 -6.051 1.00 0.00 H new ATOM 0 HG SER A 20 -8.762 -6.845 -5.712 1.00 0.00 H new ATOM 293 N ASP A 21 -9.584 -5.098 -2.391 1.00 0.00 N ATOM 294 CA ASP A 21 -10.586 -4.760 -1.391 1.00 0.00 C ATOM 295 C ASP A 21 -9.924 -4.285 -0.100 1.00 0.00 C ATOM 296 O ASP A 21 -10.390 -3.344 0.538 1.00 0.00 O ATOM 297 CB ASP A 21 -11.476 -5.985 -1.125 1.00 0.00 C ATOM 298 CG ASP A 21 -12.031 -6.044 0.285 1.00 0.00 C ATOM 299 OD1 ASP A 21 -11.370 -6.638 1.163 1.00 0.00 O ATOM 300 OD2 ASP A 21 -13.155 -5.554 0.507 1.00 0.00 O ATOM 0 H ASP A 21 -9.547 -6.091 -2.621 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.203 -3.944 -1.768 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.306 -5.980 -1.832 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -10.899 -6.890 -1.317 1.00 0.00 H new ATOM 305 N HIS A 22 -8.788 -4.887 0.235 1.00 0.00 N ATOM 306 CA HIS A 22 -8.047 -4.494 1.425 1.00 0.00 C ATOM 307 C HIS A 22 -7.428 -3.122 1.241 1.00 0.00 C ATOM 308 O HIS A 22 -7.489 -2.282 2.141 1.00 0.00 O ATOM 309 CB HIS A 22 -6.963 -5.515 1.755 1.00 0.00 C ATOM 310 CG HIS A 22 -7.391 -6.510 2.787 1.00 0.00 C ATOM 311 ND1 HIS A 22 -6.572 -6.954 3.802 1.00 0.00 N ATOM 312 CD2 HIS A 22 -8.582 -7.119 2.974 1.00 0.00 C ATOM 313 CE1 HIS A 22 -7.245 -7.790 4.568 1.00 0.00 C ATOM 314 NE2 HIS A 22 -8.469 -7.909 4.090 1.00 0.00 N ATOM 0 H HIS A 22 -8.363 -5.645 -0.299 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.750 -4.454 2.257 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.680 -6.043 0.845 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.075 -4.992 2.109 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.462 -7.005 2.358 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.858 -8.294 5.442 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.208 -8.491 4.484 1.00 0.00 H new ATOM 323 N LEU A 23 -6.901 -2.871 0.048 1.00 0.00 N ATOM 324 CA LEU A 23 -6.350 -1.565 -0.268 1.00 0.00 C ATOM 325 C LEU A 23 -7.448 -0.521 -0.218 1.00 0.00 C ATOM 326 O LEU A 23 -7.290 0.528 0.395 1.00 0.00 O ATOM 327 CB LEU A 23 -5.695 -1.563 -1.649 1.00 0.00 C ATOM 328 CG LEU A 23 -5.162 -0.200 -2.092 1.00 0.00 C ATOM 329 CD1 LEU A 23 -3.930 0.171 -1.289 1.00 0.00 C ATOM 330 CD2 LEU A 23 -4.857 -0.193 -3.582 1.00 0.00 C ATOM 0 H LEU A 23 -6.845 -3.552 -0.710 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.585 -1.328 0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.873 -2.279 -1.649 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.421 -1.912 -2.383 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.934 0.546 -1.905 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.562 1.144 -1.616 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.186 0.217 -0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.155 -0.580 -1.443 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.479 0.788 -3.872 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.105 -0.951 -3.803 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.767 -0.411 -4.141 1.00 0.00 H new ATOM 342 N ALA A 24 -8.587 -0.851 -0.815 1.00 0.00 N ATOM 343 CA ALA A 24 -9.742 0.036 -0.811 1.00 0.00 C ATOM 344 C ALA A 24 -10.198 0.329 0.609 1.00 0.00 C ATOM 345 O ALA A 24 -10.513 1.469 0.940 1.00 0.00 O ATOM 346 CB ALA A 24 -10.882 -0.568 -1.619 1.00 0.00 C ATOM 0 H ALA A 24 -8.735 -1.731 -1.310 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.446 0.977 -1.275 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.736 0.109 -1.605 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.557 -0.721 -2.648 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.170 -1.525 -1.183 1.00 0.00 H new ATOM 352 N LEU A 25 -10.176 -0.693 1.457 1.00 0.00 N ATOM 353 CA LEU A 25 -10.573 -0.540 2.852 1.00 0.00 C ATOM 354 C LEU A 25 -9.598 0.362 3.602 1.00 0.00 C ATOM 355 O LEU A 25 -9.984 1.079 4.526 1.00 0.00 O ATOM 356 CB LEU A 25 -10.654 -1.904 3.535 1.00 0.00 C ATOM 357 CG LEU A 25 -12.069 -2.403 3.831 1.00 0.00 C ATOM 358 CD1 LEU A 25 -12.925 -2.377 2.573 1.00 0.00 C ATOM 359 CD2 LEU A 25 -12.023 -3.803 4.421 1.00 0.00 C ATOM 0 H LEU A 25 -9.887 -1.638 1.203 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.558 -0.074 2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.152 -2.638 2.905 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.100 -1.856 4.472 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.524 -1.735 4.562 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.927 -2.736 2.807 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.984 -1.357 2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.477 -3.020 1.815 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.037 -4.145 4.626 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.548 -4.481 3.712 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.450 -3.788 5.348 1.00 0.00 H new ATOM 371 N HIS A 26 -8.341 0.344 3.182 1.00 0.00 N ATOM 372 CA HIS A 26 -7.319 1.177 3.796 1.00 0.00 C ATOM 373 C HIS A 26 -7.354 2.582 3.197 1.00 0.00 C ATOM 374 O HIS A 26 -6.942 3.557 3.828 1.00 0.00 O ATOM 375 CB HIS A 26 -5.936 0.536 3.601 1.00 0.00 C ATOM 376 CG HIS A 26 -4.786 1.456 3.886 1.00 0.00 C ATOM 377 ND1 HIS A 26 -4.362 1.784 5.148 1.00 0.00 N ATOM 378 CD2 HIS A 26 -4.008 2.170 3.034 1.00 0.00 C ATOM 379 CE1 HIS A 26 -3.373 2.675 5.025 1.00 0.00 C ATOM 380 NE2 HIS A 26 -3.119 2.956 3.759 1.00 0.00 N ATOM 0 H HIS A 26 -8.005 -0.240 2.417 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.517 1.257 4.865 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.858 -0.337 4.249 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.855 0.179 2.574 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.734 1.415 6.023 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.070 2.133 1.956 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.845 3.112 5.860 1.00 0.00 H new ATOM 388 N ARG A 27 -7.794 2.676 1.952 1.00 0.00 N ATOM 389 CA ARG A 27 -7.801 3.945 1.245 1.00 0.00 C ATOM 390 C ARG A 27 -9.148 4.649 1.369 1.00 0.00 C ATOM 391 O ARG A 27 -9.364 5.688 0.748 1.00 0.00 O ATOM 392 CB ARG A 27 -7.436 3.746 -0.227 1.00 0.00 C ATOM 393 CG ARG A 27 -6.015 3.236 -0.438 1.00 0.00 C ATOM 394 CD ARG A 27 -5.258 4.046 -1.483 1.00 0.00 C ATOM 395 NE ARG A 27 -5.661 5.454 -1.500 1.00 0.00 N ATOM 396 CZ ARG A 27 -5.745 6.198 -2.602 1.00 0.00 C ATOM 397 NH1 ARG A 27 -5.480 5.672 -3.792 1.00 0.00 N ATOM 398 NH2 ARG A 27 -6.079 7.479 -2.510 1.00 0.00 N ATOM 0 H ARG A 27 -8.151 1.888 1.411 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.048 4.583 1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.137 3.041 -0.675 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.556 4.693 -0.754 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.474 3.272 0.508 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.049 2.191 -0.746 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.188 3.980 -1.285 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.427 3.611 -2.468 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.893 5.894 -0.609 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.210 4.691 -3.867 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.547 6.249 -4.631 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.271 7.892 -1.597 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.144 8.051 -3.352 1.00 0.00 H new ATOM 412 N LYS A 28 -9.990 4.169 2.281 1.00 0.00 N ATOM 413 CA LYS A 28 -11.238 4.855 2.593 1.00 0.00 C ATOM 414 C LYS A 28 -10.925 6.182 3.263 1.00 0.00 C ATOM 415 O LYS A 28 -11.519 7.210 2.950 1.00 0.00 O ATOM 416 CB LYS A 28 -12.127 4.009 3.507 1.00 0.00 C ATOM 417 CG LYS A 28 -12.482 2.653 2.929 1.00 0.00 C ATOM 418 CD LYS A 28 -13.929 2.286 3.209 1.00 0.00 C ATOM 419 CE LYS A 28 -14.566 1.592 2.015 1.00 0.00 C ATOM 420 NZ LYS A 28 -16.030 1.389 2.195 1.00 0.00 N ATOM 0 H LYS A 28 -9.831 3.313 2.813 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.781 5.024 1.663 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.620 3.866 4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.046 4.557 3.714 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.310 2.659 1.853 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.825 1.893 3.352 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.978 1.633 4.080 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.494 3.186 3.453 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.391 2.185 1.117 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.084 0.627 1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -16.420 0.913 1.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.198 0.801 3.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.496 2.311 2.318 1.00 0.00 H new ATOM 434 N ARG A 29 -9.927 6.155 4.139 1.00 0.00 N ATOM 435 CA ARG A 29 -9.453 7.349 4.816 1.00 0.00 C ATOM 436 C ARG A 29 -8.592 8.199 3.882 1.00 0.00 C ATOM 437 O ARG A 29 -8.118 9.271 4.254 1.00 0.00 O ATOM 438 CB ARG A 29 -8.646 6.951 6.054 1.00 0.00 C ATOM 439 CG ARG A 29 -7.238 6.468 5.735 1.00 0.00 C ATOM 440 CD ARG A 29 -6.210 7.091 6.665 1.00 0.00 C ATOM 441 NE ARG A 29 -6.162 8.547 6.550 1.00 0.00 N ATOM 442 CZ ARG A 29 -5.045 9.253 6.374 1.00 0.00 C ATOM 443 NH1 ARG A 29 -3.859 8.654 6.362 1.00 0.00 N ATOM 444 NH2 ARG A 29 -5.119 10.567 6.235 1.00 0.00 N ATOM 0 H ARG A 29 -9.427 5.305 4.397 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.315 7.943 5.119 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.584 7.806 6.727 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.179 6.164 6.587 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.197 5.382 5.821 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.993 6.716 4.702 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.443 6.818 7.694 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.226 6.679 6.442 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.043 9.058 6.608 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.797 7.644 6.488 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.011 9.204 6.226 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.026 11.033 6.263 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.269 11.114 6.100 1.00 0.00 H new ATOM 458 N HIS A 30 -8.414 7.719 2.659 1.00 0.00 N ATOM 459 CA HIS A 30 -7.639 8.430 1.653 1.00 0.00 C ATOM 460 C HIS A 30 -8.566 8.977 0.576 1.00 0.00 C ATOM 461 O HIS A 30 -8.240 8.948 -0.613 1.00 0.00 O ATOM 462 CB HIS A 30 -6.608 7.500 1.007 1.00 0.00 C ATOM 463 CG HIS A 30 -5.542 7.004 1.938 1.00 0.00 C ATOM 464 ND1 HIS A 30 -5.035 7.727 2.988 1.00 0.00 N ATOM 465 CD2 HIS A 30 -4.870 5.823 1.938 1.00 0.00 C ATOM 466 CE1 HIS A 30 -4.095 6.981 3.582 1.00 0.00 C ATOM 467 NE2 HIS A 30 -3.950 5.814 2.983 1.00 0.00 N ATOM 0 H HIS A 30 -8.800 6.831 2.338 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.116 9.252 2.142 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.129 6.642 0.582 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.133 8.026 0.179 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.025 5.017 1.236 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.526 7.295 4.444 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.303 5.066 3.232 1.00 0.00 H new