USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 219 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 -150:sc= -2.82! USER MOD Set 1.2: A 15 CYS SG : rot 150:sc= -4.26! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.0986 K(o=-8.3,f=-10) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -1.1 K(o=-8.3,f=-9.6) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0.056 K(o=0.056,f=-3.8!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0678 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= -0.241 USER MOD Single : A 22 SER OG : rot 180:sc= 0.125 USER MOD Single : A 24 HIS : no HD1:sc= -1.4 K(o=-1.4,f=-0.44) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.006 -3.575 -0.905 1.00 0.00 N ATOM 62 CA LYS A 6 4.808 -4.395 -0.979 1.00 0.00 C ATOM 63 C LYS A 6 4.132 -4.202 -2.329 1.00 0.00 C ATOM 64 O LYS A 6 4.225 -3.126 -2.918 1.00 0.00 O ATOM 65 CB LYS A 6 3.841 -4.022 0.145 1.00 0.00 C ATOM 66 CG LYS A 6 4.183 -4.658 1.484 1.00 0.00 C ATOM 67 CD LYS A 6 4.335 -6.164 1.358 1.00 0.00 C ATOM 68 CE LYS A 6 3.825 -6.884 2.594 1.00 0.00 C ATOM 69 NZ LYS A 6 4.227 -8.314 2.600 1.00 0.00 N ATOM 0 HA LYS A 6 5.091 -5.442 -0.866 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.832 -2.938 0.260 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.833 -4.320 -0.142 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.108 -4.228 1.867 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.401 -4.429 2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.789 -6.513 0.482 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.384 -6.412 1.199 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.212 -6.393 3.487 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.738 -6.811 2.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.861 -8.774 3.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.837 -8.788 1.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.265 -8.383 2.586 1.00 0.00 H new ATOM 83 N PRO A 7 3.387 -5.209 -2.811 1.00 0.00 N ATOM 84 CA PRO A 7 2.640 -5.089 -4.061 1.00 0.00 C ATOM 85 C PRO A 7 1.447 -4.159 -3.884 1.00 0.00 C ATOM 86 O PRO A 7 0.974 -3.528 -4.831 1.00 0.00 O ATOM 87 CB PRO A 7 2.188 -6.522 -4.346 1.00 0.00 C ATOM 88 CG PRO A 7 2.126 -7.185 -3.010 1.00 0.00 C ATOM 89 CD PRO A 7 3.141 -6.496 -2.134 1.00 0.00 C ATOM 0 HA PRO A 7 3.228 -4.666 -4.875 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.216 -6.538 -4.839 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.889 -7.032 -5.007 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.127 -7.101 -2.583 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.348 -8.249 -3.096 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.760 -6.348 -1.123 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.056 -7.082 -2.047 1.00 0.00 H new ATOM 97 N PHE A 8 1.013 -4.032 -2.636 1.00 0.00 N ATOM 98 CA PHE A 8 -0.066 -3.135 -2.275 1.00 0.00 C ATOM 99 C PHE A 8 0.515 -1.868 -1.660 1.00 0.00 C ATOM 100 O PHE A 8 0.127 -1.453 -0.570 1.00 0.00 O ATOM 101 CB PHE A 8 -1.019 -3.807 -1.281 1.00 0.00 C ATOM 102 CG PHE A 8 -1.697 -5.054 -1.782 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.302 -5.670 -2.956 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.726 -5.619 -1.057 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.917 -6.819 -3.398 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.350 -6.772 -1.491 1.00 0.00 C ATOM 107 CZ PHE A 8 -2.944 -7.374 -2.664 1.00 0.00 C ATOM 0 H PHE A 8 1.403 -4.550 -1.849 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.630 -2.882 -3.173 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.460 -4.055 -0.378 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.785 -3.087 -0.994 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.497 -5.242 -3.535 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.048 -5.153 -0.137 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.596 -7.285 -4.318 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.155 -7.202 -0.913 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.429 -8.276 -3.006 1.00 0.00 H new ATOM 117 N GLN A 9 1.514 -1.317 -2.330 1.00 0.00 N ATOM 118 CA GLN A 9 2.199 -0.126 -1.856 1.00 0.00 C ATOM 119 C GLN A 9 1.328 1.105 -2.080 1.00 0.00 C ATOM 120 O GLN A 9 0.807 1.310 -3.178 1.00 0.00 O ATOM 121 CB GLN A 9 3.531 0.027 -2.596 1.00 0.00 C ATOM 122 CG GLN A 9 4.349 1.230 -2.161 1.00 0.00 C ATOM 123 CD GLN A 9 5.657 0.838 -1.508 1.00 0.00 C ATOM 124 OE1 GLN A 9 5.986 -0.346 -1.399 1.00 0.00 O ATOM 125 NE2 GLN A 9 6.409 1.829 -1.064 1.00 0.00 N ATOM 0 H GLN A 9 1.871 -1.681 -3.213 1.00 0.00 H new ATOM 0 HA GLN A 9 2.392 -0.224 -0.788 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.124 -0.875 -2.445 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.333 0.103 -3.665 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.554 1.858 -3.028 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.764 1.830 -1.464 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.098 2.794 -1.175 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.300 1.629 -0.610 1.00 0.00 H new ATOM 134 N CYS A 10 1.230 1.953 -1.069 1.00 0.00 N ATOM 135 CA CYS A 10 0.500 3.199 -1.191 1.00 0.00 C ATOM 136 C CYS A 10 1.303 4.176 -2.047 1.00 0.00 C ATOM 137 O CYS A 10 2.498 4.370 -1.825 1.00 0.00 O ATOM 138 CB CYS A 10 0.221 3.795 0.196 1.00 0.00 C ATOM 139 SG CYS A 10 -0.143 5.577 0.173 1.00 0.00 S ATOM 0 H CYS A 10 1.650 1.798 -0.152 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.459 3.009 -1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.621 3.268 0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.085 3.619 0.837 1.00 0.00 H new ATOM 0 HG CYS A 10 0.247 6.114 1.291 1.00 0.00 H new ATOM 144 N THR A 11 0.669 4.705 -3.082 1.00 0.00 N ATOM 145 CA THR A 11 1.344 5.563 -4.043 1.00 0.00 C ATOM 146 C THR A 11 1.346 7.030 -3.600 1.00 0.00 C ATOM 147 O THR A 11 1.588 7.931 -4.404 1.00 0.00 O ATOM 148 CB THR A 11 0.675 5.444 -5.422 1.00 0.00 C ATOM 149 OG1 THR A 11 -0.297 4.382 -5.402 1.00 0.00 O ATOM 150 CG2 THR A 11 1.708 5.172 -6.504 1.00 0.00 C ATOM 0 H THR A 11 -0.320 4.553 -3.279 1.00 0.00 H new ATOM 0 HA THR A 11 2.380 5.229 -4.104 1.00 0.00 H new ATOM 0 HB THR A 11 0.180 6.389 -5.646 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.722 4.311 -6.282 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.210 5.092 -7.470 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.428 5.990 -6.533 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.227 4.239 -6.285 1.00 0.00 H new ATOM 158 N TRP A 12 1.127 7.266 -2.314 1.00 0.00 N ATOM 159 CA TRP A 12 1.163 8.621 -1.778 1.00 0.00 C ATOM 160 C TRP A 12 2.609 9.078 -1.598 1.00 0.00 C ATOM 161 O TRP A 12 3.433 8.340 -1.067 1.00 0.00 O ATOM 162 CB TRP A 12 0.423 8.680 -0.442 1.00 0.00 C ATOM 163 CG TRP A 12 -0.392 9.918 -0.260 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.072 11.002 0.501 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.674 10.190 -0.830 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.068 11.942 0.420 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.066 11.465 -0.390 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.521 9.478 -1.679 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.274 12.043 -0.767 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.721 10.048 -2.052 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.087 11.321 -1.597 1.00 0.00 C ATOM 0 H TRP A 12 0.924 6.542 -1.625 1.00 0.00 H new ATOM 0 HA TRP A 12 0.668 9.289 -2.483 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.230 7.811 -0.360 1.00 0.00 H new ATOM 0 HB3 TRP A 12 1.149 8.611 0.368 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.832 11.106 1.082 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.066 12.849 0.887 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.243 8.498 -2.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.559 13.024 -0.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.388 9.504 -2.705 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.032 11.742 -1.908 1.00 0.00 H new ATOM 182 N PRO A 13 2.952 10.269 -2.111 1.00 0.00 N ATOM 183 CA PRO A 13 4.325 10.794 -2.065 1.00 0.00 C ATOM 184 C PRO A 13 4.823 11.025 -0.639 1.00 0.00 C ATOM 185 O PRO A 13 5.897 10.551 -0.263 1.00 0.00 O ATOM 186 CB PRO A 13 4.233 12.127 -2.816 1.00 0.00 C ATOM 187 CG PRO A 13 2.994 12.025 -3.638 1.00 0.00 C ATOM 188 CD PRO A 13 2.049 11.162 -2.856 1.00 0.00 C ATOM 0 HA PRO A 13 5.033 10.090 -2.502 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.178 12.967 -2.123 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.110 12.288 -3.443 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.564 13.010 -3.819 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.207 11.586 -4.613 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.424 11.753 -2.187 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.378 10.604 -3.509 1.00 0.00 H new ATOM 196 N ASP A 14 4.064 11.801 0.128 1.00 0.00 N ATOM 197 CA ASP A 14 4.447 12.165 1.494 1.00 0.00 C ATOM 198 C ASP A 14 4.278 10.984 2.447 1.00 0.00 C ATOM 199 O ASP A 14 4.929 10.904 3.492 1.00 0.00 O ATOM 200 CB ASP A 14 3.595 13.351 1.969 1.00 0.00 C ATOM 201 CG ASP A 14 3.871 13.753 3.406 1.00 0.00 C ATOM 202 OD1 ASP A 14 5.000 14.201 3.698 1.00 0.00 O ATOM 203 OD2 ASP A 14 2.949 13.650 4.243 1.00 0.00 O ATOM 0 H ASP A 14 3.172 12.194 -0.173 1.00 0.00 H new ATOM 0 HA ASP A 14 5.500 12.448 1.493 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.780 14.206 1.318 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.540 13.095 1.867 1.00 0.00 H new ATOM 208 N CYS A 15 3.393 10.075 2.078 1.00 0.00 N ATOM 209 CA CYS A 15 3.086 8.917 2.896 1.00 0.00 C ATOM 210 C CYS A 15 4.018 7.748 2.563 1.00 0.00 C ATOM 211 O CYS A 15 4.872 7.381 3.374 1.00 0.00 O ATOM 212 CB CYS A 15 1.624 8.545 2.668 1.00 0.00 C ATOM 213 SG CYS A 15 1.050 7.032 3.492 1.00 0.00 S ATOM 0 H CYS A 15 2.868 10.119 1.204 1.00 0.00 H new ATOM 0 HA CYS A 15 3.242 9.153 3.949 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.002 9.375 3.002 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.460 8.436 1.596 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.215 7.143 3.771 1.00 0.00 H new ATOM 218 N ASP A 16 3.840 7.178 1.372 1.00 0.00 N ATOM 219 CA ASP A 16 4.658 6.060 0.894 1.00 0.00 C ATOM 220 C ASP A 16 4.546 4.868 1.826 1.00 0.00 C ATOM 221 O ASP A 16 5.505 4.484 2.502 1.00 0.00 O ATOM 222 CB ASP A 16 6.117 6.472 0.725 1.00 0.00 C ATOM 223 CG ASP A 16 6.952 5.403 0.039 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.437 4.721 -0.872 1.00 0.00 O ATOM 225 OD2 ASP A 16 8.138 5.243 0.406 1.00 0.00 O ATOM 0 H ASP A 16 3.125 7.477 0.709 1.00 0.00 H new ATOM 0 HA ASP A 16 4.276 5.768 -0.084 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.165 7.393 0.144 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.545 6.689 1.704 1.00 0.00 H new ATOM 230 N ARG A 17 3.356 4.310 1.887 1.00 0.00 N ATOM 231 CA ARG A 17 3.091 3.169 2.740 1.00 0.00 C ATOM 232 C ARG A 17 3.100 1.892 1.918 1.00 0.00 C ATOM 233 O ARG A 17 3.215 1.942 0.699 1.00 0.00 O ATOM 234 CB ARG A 17 1.751 3.353 3.450 1.00 0.00 C ATOM 235 CG ARG A 17 1.890 3.699 4.911 1.00 0.00 C ATOM 236 CD ARG A 17 2.801 4.893 5.093 1.00 0.00 C ATOM 237 NE ARG A 17 2.920 5.265 6.486 1.00 0.00 N ATOM 238 CZ ARG A 17 2.777 6.507 6.937 1.00 0.00 C ATOM 239 NH1 ARG A 17 2.407 7.475 6.107 1.00 0.00 N ATOM 240 NH2 ARG A 17 2.975 6.775 8.218 1.00 0.00 N ATOM 0 H ARG A 17 2.549 4.631 1.351 1.00 0.00 H new ATOM 0 HA ARG A 17 3.873 3.093 3.496 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.188 4.141 2.950 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.169 2.436 3.355 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.909 3.916 5.333 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.290 2.844 5.456 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.788 4.663 4.692 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.414 5.737 4.522 1.00 0.00 H new ATOM 0 HE ARG A 17 3.126 4.530 7.163 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.233 7.265 5.124 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.297 8.428 6.452 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.238 6.028 8.861 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.865 7.729 8.562 1.00 0.00 H new ATOM 254 N SER A 18 3.015 0.754 2.575 1.00 0.00 N ATOM 255 CA SER A 18 3.028 -0.517 1.874 1.00 0.00 C ATOM 256 C SER A 18 2.187 -1.538 2.622 1.00 0.00 C ATOM 257 O SER A 18 2.317 -1.692 3.839 1.00 0.00 O ATOM 258 CB SER A 18 4.464 -1.013 1.720 1.00 0.00 C ATOM 259 OG SER A 18 5.345 -0.300 2.572 1.00 0.00 O ATOM 0 H SER A 18 2.936 0.681 3.589 1.00 0.00 H new ATOM 0 HA SER A 18 2.599 -0.380 0.881 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.511 -2.077 1.952 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.783 -0.898 0.684 1.00 0.00 H new ATOM 0 HG SER A 18 6.258 -0.638 2.456 1.00 0.00 H new ATOM 265 N PHE A 19 1.244 -2.148 1.924 1.00 0.00 N ATOM 266 CA PHE A 19 0.316 -3.058 2.564 1.00 0.00 C ATOM 267 C PHE A 19 0.370 -4.436 1.935 1.00 0.00 C ATOM 268 O PHE A 19 0.852 -4.609 0.817 1.00 0.00 O ATOM 269 CB PHE A 19 -1.116 -2.525 2.454 1.00 0.00 C ATOM 270 CG PHE A 19 -1.381 -1.273 3.243 1.00 0.00 C ATOM 271 CD1 PHE A 19 -0.952 -0.039 2.782 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.075 -1.330 4.440 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.205 1.111 3.497 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.329 -0.180 5.162 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.893 1.041 4.691 1.00 0.00 C ATOM 0 H PHE A 19 1.103 -2.029 0.921 1.00 0.00 H new ATOM 0 HA PHE A 19 0.608 -3.133 3.612 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.338 -2.331 1.405 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.805 -3.301 2.787 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.412 0.022 1.849 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.421 -2.283 4.813 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.865 2.066 3.124 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.869 -0.237 6.096 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.090 1.940 5.256 1.00 0.00 H new ATOM 285 N SER A 20 -0.246 -5.380 2.611 1.00 0.00 N ATOM 286 CA SER A 20 -0.459 -6.710 2.071 1.00 0.00 C ATOM 287 C SER A 20 -1.965 -6.952 1.983 1.00 0.00 C ATOM 288 O SER A 20 -2.432 -7.983 1.498 1.00 0.00 O ATOM 289 CB SER A 20 0.200 -7.752 2.977 1.00 0.00 C ATOM 290 OG SER A 20 0.838 -7.125 4.081 1.00 0.00 O ATOM 0 H SER A 20 -0.615 -5.250 3.553 1.00 0.00 H new ATOM 0 HA SER A 20 -0.013 -6.794 1.080 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.551 -8.456 3.336 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.930 -8.327 2.407 1.00 0.00 H new ATOM 0 HG SER A 20 1.252 -7.807 4.650 1.00 0.00 H new ATOM 296 N ARG A 21 -2.708 -5.983 2.519 1.00 0.00 N ATOM 297 CA ARG A 21 -4.163 -6.034 2.596 1.00 0.00 C ATOM 298 C ARG A 21 -4.794 -5.159 1.511 1.00 0.00 C ATOM 299 O ARG A 21 -4.449 -3.984 1.374 1.00 0.00 O ATOM 300 CB ARG A 21 -4.628 -5.570 3.986 1.00 0.00 C ATOM 301 CG ARG A 21 -3.908 -6.243 5.153 1.00 0.00 C ATOM 302 CD ARG A 21 -2.571 -5.579 5.465 1.00 0.00 C ATOM 303 NE ARG A 21 -2.566 -4.892 6.756 1.00 0.00 N ATOM 304 CZ ARG A 21 -2.015 -5.390 7.867 1.00 0.00 C ATOM 305 NH1 ARG A 21 -1.459 -6.596 7.862 1.00 0.00 N ATOM 306 NH2 ARG A 21 -2.034 -4.687 8.991 1.00 0.00 N ATOM 0 H ARG A 21 -2.309 -5.132 2.916 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.484 -7.063 2.435 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.486 -4.492 4.061 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.698 -5.758 4.079 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.544 -6.209 6.038 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.743 -7.295 4.918 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.785 -6.334 5.458 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.333 -4.864 4.677 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.011 -3.976 6.812 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.450 -7.150 7.006 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.041 -6.968 8.715 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.470 -3.765 9.008 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.613 -5.068 9.838 1.00 0.00 H new ATOM 320 N SER A 22 -5.668 -5.753 0.710 1.00 0.00 N ATOM 321 CA SER A 22 -6.254 -5.065 -0.437 1.00 0.00 C ATOM 322 C SER A 22 -7.417 -4.149 -0.046 1.00 0.00 C ATOM 323 O SER A 22 -7.728 -3.193 -0.755 1.00 0.00 O ATOM 324 CB SER A 22 -6.729 -6.104 -1.453 1.00 0.00 C ATOM 325 OG SER A 22 -6.807 -7.390 -0.856 1.00 0.00 O ATOM 0 H SER A 22 -5.989 -6.713 0.832 1.00 0.00 H new ATOM 0 HA SER A 22 -5.483 -4.428 -0.871 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.706 -5.819 -1.843 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.044 -6.132 -2.300 1.00 0.00 H new ATOM 0 HG SER A 22 -7.114 -8.041 -1.521 1.00 0.00 H new ATOM 331 N ASP A 23 -8.058 -4.432 1.079 1.00 0.00 N ATOM 332 CA ASP A 23 -9.210 -3.646 1.519 1.00 0.00 C ATOM 333 C ASP A 23 -8.799 -2.704 2.639 1.00 0.00 C ATOM 334 O ASP A 23 -9.521 -1.779 3.006 1.00 0.00 O ATOM 335 CB ASP A 23 -10.352 -4.582 1.944 1.00 0.00 C ATOM 336 CG ASP A 23 -10.688 -4.523 3.425 1.00 0.00 C ATOM 337 OD1 ASP A 23 -10.042 -5.246 4.212 1.00 0.00 O ATOM 338 OD2 ASP A 23 -11.623 -3.784 3.798 1.00 0.00 O ATOM 0 H ASP A 23 -7.804 -5.197 1.704 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.575 -3.035 0.693 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.244 -4.332 1.370 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.083 -5.606 1.685 1.00 0.00 H new ATOM 343 N HIS A 24 -7.563 -2.871 3.057 1.00 0.00 N ATOM 344 CA HIS A 24 -7.033 -1.988 4.081 1.00 0.00 C ATOM 345 C HIS A 24 -6.303 -0.807 3.461 1.00 0.00 C ATOM 346 O HIS A 24 -6.522 0.333 3.848 1.00 0.00 O ATOM 347 CB HIS A 24 -6.140 -2.750 5.062 1.00 0.00 C ATOM 348 CG HIS A 24 -6.786 -2.882 6.403 1.00 0.00 C ATOM 349 ND1 HIS A 24 -6.203 -3.493 7.492 1.00 0.00 N ATOM 350 CD2 HIS A 24 -7.991 -2.455 6.819 1.00 0.00 C ATOM 351 CE1 HIS A 24 -7.026 -3.429 8.520 1.00 0.00 C ATOM 352 NE2 HIS A 24 -8.120 -2.803 8.139 1.00 0.00 N ATOM 0 H HIS A 24 -6.920 -3.587 2.718 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.875 -1.591 4.649 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.922 -3.741 4.663 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.187 -2.232 5.166 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.724 -1.933 6.222 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.835 -3.823 9.507 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.930 -2.609 8.728 1.00 0.00 H new ATOM 361 N LEU A 25 -5.517 -1.073 2.435 1.00 0.00 N ATOM 362 CA LEU A 25 -4.806 -0.026 1.722 1.00 0.00 C ATOM 363 C LEU A 25 -5.734 0.737 0.777 1.00 0.00 C ATOM 364 O LEU A 25 -5.536 1.927 0.542 1.00 0.00 O ATOM 365 CB LEU A 25 -3.689 -0.665 0.900 1.00 0.00 C ATOM 366 CG LEU A 25 -3.435 -0.023 -0.464 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.286 0.959 -0.368 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.160 -1.086 -1.515 1.00 0.00 C ATOM 0 H LEU A 25 -5.353 -2.013 2.074 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.405 0.677 2.453 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.766 -0.627 1.479 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.927 -1.718 0.749 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.329 0.521 -0.769 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.112 1.412 -1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.532 1.737 0.354 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.386 0.436 -0.045 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.982 -0.608 -2.478 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.281 -1.663 -1.228 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.020 -1.751 -1.594 1.00 0.00 H new ATOM 380 N ALA A 26 -6.823 0.107 0.369 1.00 0.00 N ATOM 381 CA ALA A 26 -7.824 0.795 -0.436 1.00 0.00 C ATOM 382 C ALA A 26 -8.564 1.835 0.400 1.00 0.00 C ATOM 383 O ALA A 26 -8.750 2.971 -0.032 1.00 0.00 O ATOM 384 CB ALA A 26 -8.800 -0.201 -1.036 1.00 0.00 C ATOM 0 H ALA A 26 -7.037 -0.868 0.578 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.315 1.311 -1.250 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.540 0.330 -1.634 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.259 -0.904 -1.669 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.302 -0.745 -0.236 1.00 0.00 H new ATOM 390 N LEU A 27 -8.903 1.468 1.634 1.00 0.00 N ATOM 391 CA LEU A 27 -9.567 2.396 2.546 1.00 0.00 C ATOM 392 C LEU A 27 -8.558 3.390 3.110 1.00 0.00 C ATOM 393 O LEU A 27 -8.873 4.562 3.313 1.00 0.00 O ATOM 394 CB LEU A 27 -10.299 1.637 3.667 1.00 0.00 C ATOM 395 CG LEU A 27 -9.575 1.534 5.016 1.00 0.00 C ATOM 396 CD1 LEU A 27 -10.038 2.635 5.962 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.822 0.173 5.641 1.00 0.00 C ATOM 0 H LEU A 27 -8.730 0.541 2.023 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.319 2.955 1.990 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.261 2.121 3.833 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.507 0.627 3.314 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.506 1.656 4.841 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.512 2.543 6.912 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.823 3.608 5.521 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.111 2.542 6.131 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.303 0.112 6.598 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.891 0.034 5.799 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.449 -0.606 4.976 1.00 0.00 H new ATOM 409 N HIS A 28 -7.317 2.938 3.242 1.00 0.00 N ATOM 410 CA HIS A 28 -6.219 3.803 3.654 1.00 0.00 C ATOM 411 C HIS A 28 -6.049 4.930 2.637 1.00 0.00 C ATOM 412 O HIS A 28 -5.744 6.070 2.986 1.00 0.00 O ATOM 413 CB HIS A 28 -4.930 2.977 3.786 1.00 0.00 C ATOM 414 CG HIS A 28 -3.662 3.775 3.790 1.00 0.00 C ATOM 415 ND1 HIS A 28 -3.060 4.242 4.926 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.876 4.179 2.759 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.954 4.904 4.561 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.792 4.900 3.250 1.00 0.00 N ATOM 0 H HIS A 28 -7.045 1.970 3.068 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.440 4.246 4.625 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.980 2.399 4.709 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.889 2.262 2.964 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.394 4.110 5.881 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.064 3.972 1.716 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.278 5.382 5.254 1.00 0.00 H new ATOM 426 N ARG A 29 -6.288 4.598 1.380 1.00 0.00 N ATOM 427 CA ARG A 29 -6.170 5.553 0.298 1.00 0.00 C ATOM 428 C ARG A 29 -7.470 6.335 0.108 1.00 0.00 C ATOM 429 O ARG A 29 -7.492 7.375 -0.550 1.00 0.00 O ATOM 430 CB ARG A 29 -5.773 4.820 -0.980 1.00 0.00 C ATOM 431 CG ARG A 29 -4.290 4.468 -1.020 1.00 0.00 C ATOM 432 CD ARG A 29 -3.736 4.538 -2.429 1.00 0.00 C ATOM 433 NE ARG A 29 -2.968 5.763 -2.666 1.00 0.00 N ATOM 434 CZ ARG A 29 -2.781 6.298 -3.874 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.396 5.788 -4.932 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.002 7.361 -4.019 1.00 0.00 N ATOM 0 H ARG A 29 -6.568 3.663 1.084 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.395 6.278 0.546 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.361 3.907 -1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.018 5.441 -1.841 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.736 5.152 -0.377 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.143 3.465 -0.620 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.099 3.672 -2.610 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.558 4.484 -3.143 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.553 6.234 -1.862 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.014 4.984 -4.824 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.251 6.200 -5.854 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.544 7.772 -3.206 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.861 7.768 -4.944 1.00 0.00 H new ATOM 450 N LYS A 30 -8.536 5.873 0.749 1.00 0.00 N ATOM 451 CA LYS A 30 -9.816 6.565 0.708 1.00 0.00 C ATOM 452 C LYS A 30 -9.797 7.773 1.639 1.00 0.00 C ATOM 453 O LYS A 30 -10.183 8.876 1.248 1.00 0.00 O ATOM 454 CB LYS A 30 -10.949 5.622 1.105 1.00 0.00 C ATOM 455 CG LYS A 30 -11.933 5.351 -0.016 1.00 0.00 C ATOM 456 CD LYS A 30 -11.623 4.044 -0.719 1.00 0.00 C ATOM 457 CE LYS A 30 -11.997 4.105 -2.189 1.00 0.00 C ATOM 458 NZ LYS A 30 -10.801 4.067 -3.069 1.00 0.00 N ATOM 0 H LYS A 30 -8.538 5.018 1.306 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.986 6.907 -0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.523 4.676 1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.485 6.048 1.953 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.946 5.318 0.386 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.902 6.169 -0.735 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.561 3.819 -0.621 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.167 3.232 -0.237 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.652 3.268 -2.431 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.561 5.018 -2.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.101 4.111 -4.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.187 4.879 -2.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.276 3.184 -2.904 1.00 0.00 H new ATOM 472 N ARG A 31 -9.302 7.570 2.856 1.00 0.00 N ATOM 473 CA ARG A 31 -9.209 8.655 3.832 1.00 0.00 C ATOM 474 C ARG A 31 -8.102 9.635 3.451 1.00 0.00 C ATOM 475 O ARG A 31 -8.083 10.775 3.913 1.00 0.00 O ATOM 476 CB ARG A 31 -8.969 8.105 5.245 1.00 0.00 C ATOM 477 CG ARG A 31 -7.731 7.231 5.374 1.00 0.00 C ATOM 478 CD ARG A 31 -8.032 5.963 6.156 1.00 0.00 C ATOM 479 NE ARG A 31 -6.981 5.646 7.118 1.00 0.00 N ATOM 480 CZ ARG A 31 -7.196 5.031 8.280 1.00 0.00 C ATOM 481 NH1 ARG A 31 -8.429 4.731 8.659 1.00 0.00 N ATOM 482 NH2 ARG A 31 -6.176 4.741 9.075 1.00 0.00 N ATOM 0 H ARG A 31 -8.960 6.669 3.191 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.160 9.188 3.828 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.883 8.942 5.938 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.841 7.527 5.550 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.362 6.971 4.382 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.939 7.789 5.873 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.980 6.079 6.681 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.151 5.130 5.463 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.024 5.911 6.886 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.219 4.971 8.060 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.588 4.260 9.550 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.226 4.989 8.797 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.341 4.270 9.965 1.00 0.00 H new ATOM 496 N HIS A 32 -7.240 9.202 2.539 1.00 0.00 N ATOM 497 CA HIS A 32 -6.168 10.039 2.017 1.00 0.00 C ATOM 498 C HIS A 32 -6.736 11.247 1.283 1.00 0.00 C ATOM 499 O HIS A 32 -6.320 12.382 1.508 1.00 0.00 O ATOM 500 CB HIS A 32 -5.313 9.229 1.053 1.00 0.00 C ATOM 501 CG HIS A 32 -3.993 8.799 1.609 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.229 9.549 2.477 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.297 7.663 1.383 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.112 8.853 2.741 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.112 7.700 2.100 1.00 0.00 N ATOM 0 H HIS A 32 -7.265 8.263 2.142 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.563 10.386 2.854 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.871 8.344 0.748 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.139 9.822 0.155 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.615 6.853 0.743 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.319 9.192 3.391 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.388 6.982 2.127 1.00 0.00 H new