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 -167:sc= 1.34 USER MOD Set 1.2: A 13 CYS SG : rot 118:sc= 0.387 USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.432 K(o=1.5,f=-0.25) USER MOD Set 1.4: A 30 HIS : no HD1:sc= -0.623 K(o=1.5,f=-1) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 1.91 K(o=1.9,f=-0.17) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0267 USER MOD Single : A 22 HIS :FLIP no HE2:sc= 0.469 F(o=-1.6!,f=0.47) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 3.212 -5.063 -3.007 1.00 0.00 N ATOM 62 CA LYS A 6 2.068 -5.850 -3.450 1.00 0.00 C ATOM 63 C LYS A 6 1.415 -5.190 -4.655 1.00 0.00 C ATOM 64 O LYS A 6 1.669 -4.019 -4.939 1.00 0.00 O ATOM 65 CB LYS A 6 1.068 -6.004 -2.311 1.00 0.00 C ATOM 66 CG LYS A 6 1.314 -7.236 -1.457 1.00 0.00 C ATOM 67 CD LYS A 6 1.918 -6.874 -0.113 1.00 0.00 C ATOM 68 CE LYS A 6 2.838 -7.971 0.399 1.00 0.00 C ATOM 69 NZ LYS A 6 2.785 -8.086 1.878 1.00 0.00 N ATOM 0 HA LYS A 6 2.410 -6.842 -3.745 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.110 -5.118 -1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.061 -6.053 -2.725 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.374 -7.766 -1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.981 -7.917 -1.985 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.476 -5.942 -0.203 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.121 -6.699 0.610 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.555 -8.923 -0.050 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.861 -7.763 0.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.425 -8.844 2.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.079 -7.185 2.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.813 -8.309 2.174 1.00 0.00 H new ATOM 83 N PRO A 7 0.621 -5.959 -5.420 1.00 0.00 N ATOM 84 CA PRO A 7 -0.030 -5.478 -6.647 1.00 0.00 C ATOM 85 C PRO A 7 -0.958 -4.299 -6.376 1.00 0.00 C ATOM 86 O PRO A 7 -1.216 -3.474 -7.254 1.00 0.00 O ATOM 87 CB PRO A 7 -0.831 -6.692 -7.142 1.00 0.00 C ATOM 88 CG PRO A 7 -0.903 -7.619 -5.975 1.00 0.00 C ATOM 89 CD PRO A 7 0.340 -7.378 -5.177 1.00 0.00 C ATOM 0 HA PRO A 7 0.695 -5.115 -7.375 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.827 -6.398 -7.472 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.341 -7.167 -7.992 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.794 -7.425 -5.377 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.960 -8.657 -6.304 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.185 -7.583 -4.118 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.161 -8.014 -5.508 1.00 0.00 H new ATOM 97 N PHE A 8 -1.390 -4.192 -5.131 1.00 0.00 N ATOM 98 CA PHE A 8 -2.211 -3.086 -4.690 1.00 0.00 C ATOM 99 C PHE A 8 -1.459 -2.306 -3.628 1.00 0.00 C ATOM 100 O PHE A 8 -0.943 -2.888 -2.672 1.00 0.00 O ATOM 101 CB PHE A 8 -3.539 -3.601 -4.148 1.00 0.00 C ATOM 102 CG PHE A 8 -4.184 -4.611 -5.054 1.00 0.00 C ATOM 103 CD1 PHE A 8 -4.999 -4.201 -6.095 1.00 0.00 C ATOM 104 CD2 PHE A 8 -3.972 -5.967 -4.865 1.00 0.00 C ATOM 105 CE1 PHE A 8 -5.589 -5.126 -6.933 1.00 0.00 C ATOM 106 CE2 PHE A 8 -4.561 -6.896 -5.701 1.00 0.00 C ATOM 107 CZ PHE A 8 -5.373 -6.474 -6.735 1.00 0.00 C ATOM 0 H PHE A 8 -1.179 -4.872 -4.400 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.426 -2.427 -5.531 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.377 -4.050 -3.168 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.219 -2.761 -4.005 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.175 -3.147 -6.253 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.340 -6.301 -4.056 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.220 -4.794 -7.744 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.387 -7.950 -5.546 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.838 -7.198 -7.388 1.00 0.00 H new ATOM 117 N GLN A 9 -1.230 -1.040 -3.900 1.00 0.00 N ATOM 118 CA GLN A 9 -0.360 -0.239 -3.067 1.00 0.00 C ATOM 119 C GLN A 9 -0.986 1.103 -2.736 1.00 0.00 C ATOM 120 O GLN A 9 -1.536 1.772 -3.611 1.00 0.00 O ATOM 121 CB GLN A 9 0.965 -0.015 -3.789 1.00 0.00 C ATOM 122 CG GLN A 9 2.089 -0.876 -3.259 1.00 0.00 C ATOM 123 CD GLN A 9 3.245 -0.044 -2.751 1.00 0.00 C ATOM 124 OE1 GLN A 9 4.338 -0.075 -3.312 1.00 0.00 O ATOM 125 NE2 GLN A 9 3.016 0.704 -1.686 1.00 0.00 N ATOM 0 H GLN A 9 -1.635 -0.542 -4.693 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.196 -0.776 -2.133 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.831 -0.219 -4.851 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.247 1.034 -3.699 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.714 -1.507 -2.453 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.440 -1.541 -4.048 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.094 0.701 -1.250 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.761 1.284 -1.300 1.00 0.00 H new ATOM 134 N CYS A 10 -0.796 1.547 -1.502 1.00 0.00 N ATOM 135 CA CYS A 10 -1.209 2.882 -1.119 1.00 0.00 C ATOM 136 C CYS A 10 -0.142 3.882 -1.552 1.00 0.00 C ATOM 137 O CYS A 10 1.050 3.674 -1.308 1.00 0.00 O ATOM 138 CB CYS A 10 -1.431 2.992 0.396 1.00 0.00 C ATOM 139 SG CYS A 10 -1.397 4.717 1.000 1.00 0.00 S ATOM 0 H CYS A 10 -0.361 1.004 -0.756 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.156 3.101 -1.613 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.391 2.543 0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.663 2.417 0.913 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.312 4.721 2.297 1.00 0.00 H new ATOM 144 N PRO A 11 -0.541 4.954 -2.236 1.00 0.00 N ATOM 145 CA PRO A 11 0.387 5.971 -2.707 1.00 0.00 C ATOM 146 C PRO A 11 0.620 7.065 -1.665 1.00 0.00 C ATOM 147 O PRO A 11 1.283 8.067 -1.935 1.00 0.00 O ATOM 148 CB PRO A 11 -0.336 6.526 -3.926 1.00 0.00 C ATOM 149 CG PRO A 11 -1.784 6.421 -3.586 1.00 0.00 C ATOM 150 CD PRO A 11 -1.924 5.239 -2.656 1.00 0.00 C ATOM 0 HA PRO A 11 1.381 5.576 -2.919 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.049 7.559 -4.121 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.097 5.954 -4.823 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.137 7.335 -3.107 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.384 6.280 -4.485 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.560 5.475 -1.803 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.373 4.384 -3.161 1.00 0.00 H new ATOM 158 N ASP A 12 0.043 6.883 -0.482 1.00 0.00 N ATOM 159 CA ASP A 12 0.154 7.877 0.578 1.00 0.00 C ATOM 160 C ASP A 12 1.061 7.395 1.708 1.00 0.00 C ATOM 161 O ASP A 12 1.985 8.104 2.111 1.00 0.00 O ATOM 162 CB ASP A 12 -1.231 8.225 1.129 1.00 0.00 C ATOM 163 CG ASP A 12 -1.189 9.406 2.079 1.00 0.00 C ATOM 164 OD1 ASP A 12 -1.084 10.558 1.604 1.00 0.00 O ATOM 165 OD2 ASP A 12 -1.262 9.193 3.304 1.00 0.00 O ATOM 0 H ASP A 12 -0.505 6.059 -0.234 1.00 0.00 H new ATOM 0 HA ASP A 12 0.603 8.771 0.146 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.903 8.450 0.301 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.642 7.359 1.647 1.00 0.00 H new ATOM 170 N CYS A 13 0.807 6.185 2.208 1.00 0.00 N ATOM 171 CA CYS A 13 1.610 5.623 3.293 1.00 0.00 C ATOM 172 C CYS A 13 2.595 4.583 2.780 1.00 0.00 C ATOM 173 O CYS A 13 3.354 4.007 3.568 1.00 0.00 O ATOM 174 CB CYS A 13 0.724 4.968 4.353 1.00 0.00 C ATOM 175 SG CYS A 13 -0.887 5.766 4.617 1.00 0.00 S ATOM 0 H CYS A 13 0.055 5.578 1.881 1.00 0.00 H new ATOM 0 HA CYS A 13 2.160 6.454 3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.555 3.929 4.070 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.265 4.957 5.299 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.838 4.933 4.315 1.00 0.00 H new ATOM 180 N ASP A 14 2.490 4.266 1.496 1.00 0.00 N ATOM 181 CA ASP A 14 3.294 3.209 0.883 1.00 0.00 C ATOM 182 C ASP A 14 2.892 1.846 1.443 1.00 0.00 C ATOM 183 O ASP A 14 3.711 0.927 1.534 1.00 0.00 O ATOM 184 CB ASP A 14 4.794 3.457 1.098 1.00 0.00 C ATOM 185 CG ASP A 14 5.664 2.819 0.030 1.00 0.00 C ATOM 186 OD1 ASP A 14 5.128 2.114 -0.848 1.00 0.00 O ATOM 187 OD2 ASP A 14 6.898 3.019 0.066 1.00 0.00 O ATOM 0 H ASP A 14 1.850 4.729 0.851 1.00 0.00 H new ATOM 0 HA ASP A 14 3.104 3.219 -0.190 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.979 4.531 1.115 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.084 3.068 2.074 1.00 0.00 H new ATOM 192 N TRP A 15 1.616 1.716 1.789 1.00 0.00 N ATOM 193 CA TRP A 15 1.077 0.453 2.271 1.00 0.00 C ATOM 194 C TRP A 15 0.926 -0.512 1.104 1.00 0.00 C ATOM 195 O TRP A 15 0.833 -0.091 -0.051 1.00 0.00 O ATOM 196 CB TRP A 15 -0.286 0.667 2.936 1.00 0.00 C ATOM 197 CG TRP A 15 -0.226 0.778 4.428 1.00 0.00 C ATOM 198 CD1 TRP A 15 -0.123 1.924 5.154 1.00 0.00 C ATOM 199 CD2 TRP A 15 -0.284 -0.295 5.378 1.00 0.00 C ATOM 200 NE1 TRP A 15 -0.101 1.634 6.495 1.00 0.00 N ATOM 201 CE2 TRP A 15 -0.196 0.280 6.659 1.00 0.00 C ATOM 202 CE3 TRP A 15 -0.397 -1.684 5.273 1.00 0.00 C ATOM 203 CZ2 TRP A 15 -0.217 -0.481 7.823 1.00 0.00 C ATOM 204 CZ3 TRP A 15 -0.419 -2.440 6.432 1.00 0.00 C ATOM 205 CH2 TRP A 15 -0.330 -1.837 7.691 1.00 0.00 C ATOM 0 H TRP A 15 0.935 2.474 1.744 1.00 0.00 H new ATOM 0 HA TRP A 15 1.764 0.038 3.008 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.737 1.574 2.533 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.943 -0.161 2.670 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.067 2.918 4.735 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.026 2.318 7.248 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.466 -2.159 4.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.147 -0.017 8.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.506 -3.514 6.363 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.351 -2.455 8.576 1.00 0.00 H new ATOM 216 N SER A 16 0.953 -1.799 1.390 1.00 0.00 N ATOM 217 CA SER A 16 0.869 -2.798 0.340 1.00 0.00 C ATOM 218 C SER A 16 -0.153 -3.876 0.687 1.00 0.00 C ATOM 219 O SER A 16 -0.201 -4.365 1.820 1.00 0.00 O ATOM 220 CB SER A 16 2.247 -3.416 0.108 1.00 0.00 C ATOM 221 OG SER A 16 3.241 -2.736 0.859 1.00 0.00 O ATOM 0 H SER A 16 1.032 -2.177 2.334 1.00 0.00 H new ATOM 0 HA SER A 16 0.536 -2.312 -0.577 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.230 -4.469 0.390 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.495 -3.374 -0.953 1.00 0.00 H new ATOM 0 HG SER A 16 4.114 -3.150 0.696 1.00 0.00 H new ATOM 227 N PHE A 17 -1.013 -4.190 -0.273 1.00 0.00 N ATOM 228 CA PHE A 17 -2.080 -5.160 -0.072 1.00 0.00 C ATOM 229 C PHE A 17 -2.139 -6.130 -1.244 1.00 0.00 C ATOM 230 O PHE A 17 -1.952 -5.737 -2.396 1.00 0.00 O ATOM 231 CB PHE A 17 -3.427 -4.441 0.076 1.00 0.00 C ATOM 232 CG PHE A 17 -3.454 -3.448 1.200 1.00 0.00 C ATOM 233 CD1 PHE A 17 -3.033 -2.145 1.001 1.00 0.00 C ATOM 234 CD2 PHE A 17 -3.884 -3.827 2.458 1.00 0.00 C ATOM 235 CE1 PHE A 17 -3.041 -1.233 2.036 1.00 0.00 C ATOM 236 CE2 PHE A 17 -3.892 -2.920 3.500 1.00 0.00 C ATOM 237 CZ PHE A 17 -3.469 -1.624 3.289 1.00 0.00 C ATOM 0 H PHE A 17 -0.991 -3.782 -1.208 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.873 -5.720 0.840 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.661 -3.928 -0.857 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.210 -5.182 0.237 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.694 -1.838 0.023 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.216 -4.840 2.628 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.714 -0.218 1.867 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.229 -3.225 4.479 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.473 -0.915 4.104 1.00 0.00 H new ATOM 247 N SER A 18 -2.418 -7.391 -0.956 1.00 0.00 N ATOM 248 CA SER A 18 -2.542 -8.399 -2.000 1.00 0.00 C ATOM 249 C SER A 18 -3.985 -8.462 -2.500 1.00 0.00 C ATOM 250 O SER A 18 -4.296 -9.157 -3.469 1.00 0.00 O ATOM 251 CB SER A 18 -2.103 -9.761 -1.464 1.00 0.00 C ATOM 252 OG SER A 18 -1.169 -9.613 -0.406 1.00 0.00 O ATOM 0 H SER A 18 -2.563 -7.742 -0.009 1.00 0.00 H new ATOM 0 HA SER A 18 -1.897 -8.128 -2.836 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.973 -10.315 -1.111 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.657 -10.346 -2.268 1.00 0.00 H new ATOM 0 HG SER A 18 -0.904 -10.497 -0.078 1.00 0.00 H new ATOM 258 N ARG A 19 -4.851 -7.699 -1.842 1.00 0.00 N ATOM 259 CA ARG A 19 -6.254 -7.610 -2.219 1.00 0.00 C ATOM 260 C ARG A 19 -6.650 -6.178 -2.443 1.00 0.00 C ATOM 261 O ARG A 19 -6.444 -5.304 -1.597 1.00 0.00 O ATOM 262 CB ARG A 19 -7.152 -8.230 -1.146 1.00 0.00 C ATOM 263 CG ARG A 19 -7.672 -9.611 -1.502 1.00 0.00 C ATOM 264 CD ARG A 19 -8.303 -10.294 -0.299 1.00 0.00 C ATOM 265 NE ARG A 19 -9.579 -9.687 0.080 1.00 0.00 N ATOM 266 CZ ARG A 19 -10.611 -10.367 0.577 1.00 0.00 C ATOM 267 NH1 ARG A 19 -10.547 -11.688 0.710 1.00 0.00 N ATOM 268 NH2 ARG A 19 -11.712 -9.721 0.928 1.00 0.00 N ATOM 0 H ARG A 19 -4.600 -7.127 -1.035 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.384 -8.167 -3.147 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.595 -8.292 -0.211 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.000 -7.568 -0.968 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.407 -9.529 -2.303 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.854 -10.223 -1.882 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.458 -11.349 -0.523 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.615 -10.245 0.545 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.685 -8.680 -0.044 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.703 -12.188 0.431 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.342 -12.201 1.091 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.766 -8.709 0.817 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.506 -10.236 1.309 1.00 0.00 H new ATOM 282 N SER A 20 -7.263 -5.973 -3.582 1.00 0.00 N ATOM 283 CA SER A 20 -7.764 -4.696 -3.984 1.00 0.00 C ATOM 284 C SER A 20 -8.800 -4.181 -2.989 1.00 0.00 C ATOM 285 O SER A 20 -8.816 -3.003 -2.638 1.00 0.00 O ATOM 286 CB SER A 20 -8.367 -4.875 -5.365 1.00 0.00 C ATOM 287 OG SER A 20 -9.232 -5.998 -5.406 1.00 0.00 O ATOM 0 H SER A 20 -7.428 -6.711 -4.267 1.00 0.00 H new ATOM 0 HA SER A 20 -6.965 -3.955 -4.010 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.919 -3.977 -5.643 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.571 -4.999 -6.099 1.00 0.00 H new ATOM 0 HG SER A 20 -9.608 -6.089 -6.307 1.00 0.00 H new ATOM 293 N ASP A 21 -9.628 -5.095 -2.501 1.00 0.00 N ATOM 294 CA ASP A 21 -10.667 -4.772 -1.532 1.00 0.00 C ATOM 295 C ASP A 21 -10.064 -4.328 -0.203 1.00 0.00 C ATOM 296 O ASP A 21 -10.590 -3.433 0.452 1.00 0.00 O ATOM 297 CB ASP A 21 -11.583 -5.993 -1.347 1.00 0.00 C ATOM 298 CG ASP A 21 -12.006 -6.243 0.089 1.00 0.00 C ATOM 299 OD1 ASP A 21 -13.050 -5.703 0.512 1.00 0.00 O ATOM 300 OD2 ASP A 21 -11.319 -7.018 0.786 1.00 0.00 O ATOM 0 H ASP A 21 -9.599 -6.080 -2.765 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.258 -3.937 -1.908 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.475 -5.859 -1.959 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.069 -6.878 -1.722 1.00 0.00 H new ATOM 305 N HIS A 22 -8.911 -4.889 0.147 1.00 0.00 N ATOM 306 CA HIS A 22 -8.225 -4.496 1.372 1.00 0.00 C ATOM 307 C HIS A 22 -7.530 -3.154 1.199 1.00 0.00 C ATOM 308 O HIS A 22 -7.567 -2.312 2.091 1.00 0.00 O ATOM 309 CB HIS A 22 -7.219 -5.562 1.797 1.00 0.00 C ATOM 310 CG HIS A 22 -7.802 -6.570 2.743 1.00 0.00 C ATOM 311 ND1 HIS A 22 -9.004 -7.193 2.742 1.00 0.00 N flip ATOM 312 CD2 HIS A 22 -7.144 -7.022 3.863 1.00 0.00 C flip ATOM 313 CE1 HIS A 22 -9.049 -7.998 3.850 1.00 0.00 C flip ATOM 314 NE2 HIS A 22 -7.914 -7.877 4.507 1.00 0.00 N flip ATOM 0 H HIS A 22 -8.436 -5.611 -0.395 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.975 -4.396 2.157 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.846 -6.076 0.911 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.364 -5.079 2.270 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -9.740 -7.083 2.045 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.152 -6.723 4.167 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.878 -8.628 4.137 1.00 0.00 H new ATOM 323 N LEU A 23 -6.963 -2.930 0.021 1.00 0.00 N ATOM 324 CA LEU A 23 -6.347 -1.650 -0.285 1.00 0.00 C ATOM 325 C LEU A 23 -7.395 -0.550 -0.265 1.00 0.00 C ATOM 326 O LEU A 23 -7.183 0.509 0.324 1.00 0.00 O ATOM 327 CB LEU A 23 -5.661 -1.678 -1.650 1.00 0.00 C ATOM 328 CG LEU A 23 -5.140 -0.320 -2.130 1.00 0.00 C ATOM 329 CD1 LEU A 23 -3.948 0.111 -1.300 1.00 0.00 C ATOM 330 CD2 LEU A 23 -4.775 -0.373 -3.605 1.00 0.00 C ATOM 0 H LEU A 23 -6.918 -3.615 -0.733 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.592 -1.451 0.476 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.827 -2.378 -1.608 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.365 -2.064 -2.388 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.934 0.416 -2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.589 1.078 -1.653 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.244 0.194 -0.254 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.152 -0.628 -1.395 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.407 0.602 -3.924 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.999 -1.122 -3.761 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.657 -0.637 -4.189 1.00 0.00 H new ATOM 342 N ALA A 24 -8.542 -0.830 -0.873 1.00 0.00 N ATOM 343 CA ALA A 24 -9.637 0.120 -0.895 1.00 0.00 C ATOM 344 C ALA A 24 -10.132 0.392 0.517 1.00 0.00 C ATOM 345 O ALA A 24 -10.434 1.531 0.863 1.00 0.00 O ATOM 346 CB ALA A 24 -10.766 -0.395 -1.772 1.00 0.00 C ATOM 0 H ALA A 24 -8.733 -1.708 -1.356 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.277 1.058 -1.317 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.581 0.329 -1.779 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.400 -0.539 -2.789 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.128 -1.345 -1.379 1.00 0.00 H new ATOM 352 N LEU A 25 -10.130 -0.648 1.350 1.00 0.00 N ATOM 353 CA LEU A 25 -10.519 -0.520 2.751 1.00 0.00 C ATOM 354 C LEU A 25 -9.580 0.426 3.494 1.00 0.00 C ATOM 355 O LEU A 25 -10.009 1.211 4.343 1.00 0.00 O ATOM 356 CB LEU A 25 -10.495 -1.888 3.433 1.00 0.00 C ATOM 357 CG LEU A 25 -11.808 -2.664 3.391 1.00 0.00 C ATOM 358 CD1 LEU A 25 -11.558 -4.134 3.684 1.00 0.00 C ATOM 359 CD2 LEU A 25 -12.803 -2.083 4.382 1.00 0.00 C ATOM 0 H LEU A 25 -9.861 -1.593 1.075 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.529 -0.112 2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.719 -2.494 2.966 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.207 -1.750 4.475 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.233 -2.576 2.391 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.502 -4.677 3.651 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.878 -4.543 2.937 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.114 -4.237 4.674 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.733 -2.649 4.338 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.390 -2.142 5.389 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.000 -1.041 4.131 1.00 0.00 H new ATOM 371 N HIS A 26 -8.298 0.349 3.166 1.00 0.00 N ATOM 372 CA HIS A 26 -7.296 1.191 3.797 1.00 0.00 C ATOM 373 C HIS A 26 -7.416 2.621 3.287 1.00 0.00 C ATOM 374 O HIS A 26 -7.191 3.584 4.022 1.00 0.00 O ATOM 375 CB HIS A 26 -5.888 0.642 3.513 1.00 0.00 C ATOM 376 CG HIS A 26 -4.783 1.617 3.805 1.00 0.00 C ATOM 377 ND1 HIS A 26 -4.402 1.981 5.069 1.00 0.00 N ATOM 378 CD2 HIS A 26 -4.010 2.344 2.956 1.00 0.00 C ATOM 379 CE1 HIS A 26 -3.439 2.904 4.956 1.00 0.00 C ATOM 380 NE2 HIS A 26 -3.162 3.171 3.690 1.00 0.00 N ATOM 0 H HIS A 26 -7.928 -0.291 2.463 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.462 1.188 4.874 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.732 -0.257 4.109 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.829 0.345 2.466 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.784 1.614 5.941 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.047 2.289 1.878 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.948 3.373 5.796 1.00 0.00 H new ATOM 388 N ARG A 27 -7.700 2.752 2.004 1.00 0.00 N ATOM 389 CA ARG A 27 -7.731 4.055 1.365 1.00 0.00 C ATOM 390 C ARG A 27 -9.095 4.728 1.508 1.00 0.00 C ATOM 391 O ARG A 27 -9.299 5.820 0.984 1.00 0.00 O ATOM 392 CB ARG A 27 -7.340 3.931 -0.110 1.00 0.00 C ATOM 393 CG ARG A 27 -5.953 3.340 -0.314 1.00 0.00 C ATOM 394 CD ARG A 27 -5.172 4.067 -1.398 1.00 0.00 C ATOM 395 NE ARG A 27 -5.717 5.392 -1.692 1.00 0.00 N ATOM 396 CZ ARG A 27 -6.266 5.733 -2.858 1.00 0.00 C ATOM 397 NH1 ARG A 27 -6.290 4.868 -3.863 1.00 0.00 N ATOM 398 NH2 ARG A 27 -6.764 6.949 -3.033 1.00 0.00 N ATOM 0 H ARG A 27 -7.913 1.971 1.383 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.004 4.690 1.872 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.073 3.307 -0.622 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.380 4.916 -0.574 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.399 3.386 0.624 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.044 2.287 -0.579 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.132 4.167 -1.086 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.176 3.467 -2.308 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.674 6.100 -0.959 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.888 3.938 -3.745 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.711 5.133 -4.754 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.728 7.629 -2.274 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.183 7.205 -3.927 1.00 0.00 H new ATOM 412 N LYS A 28 -9.984 4.140 2.308 1.00 0.00 N ATOM 413 CA LYS A 28 -11.282 4.753 2.584 1.00 0.00 C ATOM 414 C LYS A 28 -11.093 6.081 3.297 1.00 0.00 C ATOM 415 O LYS A 28 -11.745 7.074 2.976 1.00 0.00 O ATOM 416 CB LYS A 28 -12.152 3.843 3.452 1.00 0.00 C ATOM 417 CG LYS A 28 -12.490 2.521 2.799 1.00 0.00 C ATOM 418 CD LYS A 28 -13.950 2.151 2.997 1.00 0.00 C ATOM 419 CE LYS A 28 -14.259 0.786 2.406 1.00 0.00 C ATOM 420 NZ LYS A 28 -15.722 0.560 2.265 1.00 0.00 N ATOM 0 H LYS A 28 -9.830 3.246 2.774 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.782 4.911 1.628 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.636 3.652 4.393 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.077 4.365 3.696 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.270 2.576 1.733 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.857 1.738 3.215 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.186 2.151 4.061 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.585 2.904 2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.782 0.697 1.430 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.832 0.010 3.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.890 -0.382 1.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.174 0.619 3.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.126 1.285 1.638 1.00 0.00 H new ATOM 434 N ARG A 29 -10.163 6.099 4.242 1.00 0.00 N ATOM 435 CA ARG A 29 -9.868 7.312 4.993 1.00 0.00 C ATOM 436 C ARG A 29 -9.125 8.316 4.118 1.00 0.00 C ATOM 437 O ARG A 29 -9.122 9.513 4.392 1.00 0.00 O ATOM 438 CB ARG A 29 -9.049 7.003 6.254 1.00 0.00 C ATOM 439 CG ARG A 29 -8.065 5.853 6.103 1.00 0.00 C ATOM 440 CD ARG A 29 -6.705 6.179 6.712 1.00 0.00 C ATOM 441 NE ARG A 29 -6.810 7.062 7.874 1.00 0.00 N ATOM 442 CZ ARG A 29 -5.781 7.713 8.414 1.00 0.00 C ATOM 443 NH1 ARG A 29 -4.552 7.531 7.945 1.00 0.00 N ATOM 444 NH2 ARG A 29 -5.982 8.528 9.442 1.00 0.00 N ATOM 0 H ARG A 29 -9.601 5.290 4.506 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.818 7.748 5.304 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.499 7.899 6.543 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.735 6.773 7.069 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.472 4.963 6.582 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.942 5.618 5.046 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.211 5.253 7.006 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.076 6.650 5.957 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.730 7.187 8.297 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.392 6.890 7.168 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.768 8.032 8.362 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.922 8.654 9.816 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.196 9.028 9.858 1.00 0.00 H new ATOM 458 N HIS A 30 -8.545 7.821 3.032 1.00 0.00 N ATOM 459 CA HIS A 30 -7.830 8.672 2.089 1.00 0.00 C ATOM 460 C HIS A 30 -8.802 9.317 1.113 1.00 0.00 C ATOM 461 O HIS A 30 -8.715 10.506 0.814 1.00 0.00 O ATOM 462 CB HIS A 30 -6.790 7.858 1.312 1.00 0.00 C ATOM 463 CG HIS A 30 -5.684 7.294 2.152 1.00 0.00 C ATOM 464 ND1 HIS A 30 -5.218 7.873 3.310 1.00 0.00 N ATOM 465 CD2 HIS A 30 -4.937 6.176 1.968 1.00 0.00 C ATOM 466 CE1 HIS A 30 -4.222 7.106 3.777 1.00 0.00 C ATOM 467 NE2 HIS A 30 -4.011 6.062 2.998 1.00 0.00 N ATOM 0 H HIS A 30 -8.556 6.832 2.782 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.321 9.452 2.655 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.296 7.038 0.803 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.355 8.492 0.540 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.045 5.482 1.148 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.663 7.316 4.677 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.315 5.327 3.125 1.00 0.00 H new