USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 321 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 Single : A 13 THR OG1 : rot -150:sc= -2.19 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 150:sc= -0.14 (180deg=-0.868) USER MOD Single : A 23 ASN : amide:sc= -14.6! C(o=-15!,f=-12!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -51:sc= 0.489 USER MOD Single : A 29 SER OG : rot -27:sc= 1.04 USER MOD Single : A 30 ASN : amide:sc= -0.13 K(o=-0.13,f=-1.3) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -2.09! K(o=-2.1!,f=0.018) USER MOD Single : A 41 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.24) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 8 -7.961 -1.499 -3.804 1.00 0.00 N ATOM 122 CA PRO A 8 -6.583 -2.039 -3.585 1.00 0.00 C ATOM 123 C PRO A 8 -6.034 -2.722 -4.841 1.00 0.00 C ATOM 124 O PRO A 8 -6.780 -3.365 -5.578 1.00 0.00 O ATOM 125 CB PRO A 8 -6.754 -3.064 -2.442 1.00 0.00 C ATOM 126 CG PRO A 8 -8.030 -2.700 -1.760 1.00 0.00 C ATOM 127 CD PRO A 8 -8.925 -2.067 -2.826 1.00 0.00 C ATOM 0 HA PRO A 8 -5.872 -1.248 -3.346 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.795 -4.081 -2.831 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.914 -3.021 -1.749 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.504 -3.581 -1.328 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.848 -2.003 -0.942 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.578 -2.806 -3.291 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.567 -1.295 -2.402 1.00 0.00 H new ATOM 135 N LEU A 9 -4.725 -2.588 -5.068 1.00 0.00 N ATOM 136 CA LEU A 9 -4.083 -3.214 -6.241 1.00 0.00 C ATOM 137 C LEU A 9 -2.952 -4.140 -5.795 1.00 0.00 C ATOM 138 O LEU A 9 -1.965 -3.687 -5.217 1.00 0.00 O ATOM 139 CB LEU A 9 -3.510 -2.131 -7.175 1.00 0.00 C ATOM 140 CG LEU A 9 -3.307 -2.688 -8.596 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.823 -1.558 -9.509 1.00 0.00 C ATOM 142 CD2 LEU A 9 -2.262 -3.817 -8.589 1.00 0.00 C ATOM 0 H LEU A 9 -4.091 -2.061 -4.468 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.836 -3.793 -6.775 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.186 -1.277 -7.207 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.560 -1.770 -6.781 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.253 -3.089 -8.959 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.676 -1.943 -10.518 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.568 -0.762 -9.529 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.880 -1.163 -9.131 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.132 -4.198 -9.602 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.311 -3.431 -8.222 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.602 -4.623 -7.939 1.00 0.00 H new ATOM 154 N LEU A 10 -3.089 -5.436 -6.083 1.00 0.00 N ATOM 155 CA LEU A 10 -2.059 -6.417 -5.720 1.00 0.00 C ATOM 156 C LEU A 10 -1.127 -6.638 -6.907 1.00 0.00 C ATOM 157 O LEU A 10 -1.582 -6.906 -8.021 1.00 0.00 O ATOM 158 CB LEU A 10 -2.723 -7.736 -5.310 1.00 0.00 C ATOM 159 CG LEU A 10 -1.698 -8.662 -4.632 1.00 0.00 C ATOM 160 CD1 LEU A 10 -2.445 -9.781 -3.906 1.00 0.00 C ATOM 161 CD2 LEU A 10 -0.726 -9.265 -5.668 1.00 0.00 C ATOM 0 H LEU A 10 -3.897 -5.831 -6.564 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.477 -6.042 -4.878 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.551 -7.538 -4.629 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.143 -8.228 -6.187 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.112 -8.080 -3.921 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.727 -10.443 -3.422 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.105 -9.349 -3.154 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.036 -10.349 -4.624 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.012 -9.915 -5.162 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.288 -9.844 -6.401 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.190 -8.462 -6.174 1.00 0.00 H new ATOM 173 N ILE A 11 0.185 -6.502 -6.676 1.00 0.00 N ATOM 174 CA ILE A 11 1.171 -6.670 -7.746 1.00 0.00 C ATOM 175 C ILE A 11 1.872 -8.025 -7.632 1.00 0.00 C ATOM 176 O ILE A 11 1.938 -8.784 -8.600 1.00 0.00 O ATOM 177 CB ILE A 11 2.204 -5.527 -7.670 1.00 0.00 C ATOM 178 CG1 ILE A 11 2.392 -5.093 -6.208 1.00 0.00 C ATOM 179 CG2 ILE A 11 1.727 -4.316 -8.477 1.00 0.00 C ATOM 180 CD1 ILE A 11 3.693 -4.295 -6.054 1.00 0.00 C ATOM 0 H ILE A 11 0.584 -6.278 -5.764 1.00 0.00 H new ATOM 0 HA ILE A 11 0.659 -6.636 -8.708 1.00 0.00 H new ATOM 0 HB ILE A 11 3.145 -5.891 -8.081 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.545 -4.486 -5.890 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.416 -5.970 -5.561 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.469 -3.520 -8.411 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.594 -4.603 -9.520 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.778 -3.962 -8.075 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.814 -3.994 -5.014 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.538 -4.915 -6.353 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.653 -3.408 -6.686 1.00 0.00 H new ATOM 192 N GLY A 12 2.389 -8.320 -6.443 1.00 0.00 N ATOM 193 CA GLY A 12 3.081 -9.574 -6.209 1.00 0.00 C ATOM 194 C GLY A 12 3.145 -9.888 -4.726 1.00 0.00 C ATOM 195 O GLY A 12 2.160 -9.745 -4.003 1.00 0.00 O ATOM 0 H GLY A 12 2.340 -7.706 -5.630 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.569 -10.380 -6.734 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.090 -9.519 -6.617 1.00 0.00 H new ATOM 199 N THR A 13 4.315 -10.336 -4.281 1.00 0.00 N ATOM 200 CA THR A 13 4.521 -10.690 -2.884 1.00 0.00 C ATOM 201 C THR A 13 5.808 -10.059 -2.359 1.00 0.00 C ATOM 202 O THR A 13 6.590 -9.485 -3.117 1.00 0.00 O ATOM 203 CB THR A 13 4.576 -12.220 -2.755 1.00 0.00 C ATOM 204 OG1 THR A 13 5.238 -12.751 -3.886 1.00 0.00 O ATOM 205 CG2 THR A 13 3.166 -12.803 -2.704 1.00 0.00 C ATOM 0 H THR A 13 5.137 -10.462 -4.872 1.00 0.00 H new ATOM 0 HA THR A 13 3.693 -10.309 -2.287 1.00 0.00 H new ATOM 0 HB THR A 13 5.106 -12.477 -1.838 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.890 -13.647 -4.078 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.224 -13.888 -2.613 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.634 -12.394 -1.845 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.632 -12.544 -3.618 1.00 0.00 H new ATOM 213 N CYS A 14 6.008 -10.155 -1.049 1.00 0.00 N ATOM 214 CA CYS A 14 7.191 -9.582 -0.415 1.00 0.00 C ATOM 215 C CYS A 14 8.441 -10.338 -0.846 1.00 0.00 C ATOM 216 O CYS A 14 9.552 -9.994 -0.445 1.00 0.00 O ATOM 217 CB CYS A 14 7.029 -9.631 1.121 1.00 0.00 C ATOM 218 SG CYS A 14 7.012 -7.951 1.809 1.00 0.00 S ATOM 0 H CYS A 14 5.369 -10.623 -0.407 1.00 0.00 H new ATOM 0 HA CYS A 14 7.298 -8.543 -0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.104 -10.146 1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.846 -10.203 1.561 1.00 0.00 H new ATOM 223 N ILE A 15 8.253 -11.369 -1.657 1.00 0.00 N ATOM 224 CA ILE A 15 9.377 -12.161 -2.123 1.00 0.00 C ATOM 225 C ILE A 15 10.104 -11.434 -3.245 1.00 0.00 C ATOM 226 O ILE A 15 11.270 -11.709 -3.526 1.00 0.00 O ATOM 227 CB ILE A 15 8.895 -13.536 -2.600 1.00 0.00 C ATOM 228 CG1 ILE A 15 7.904 -13.387 -3.783 1.00 0.00 C ATOM 229 CG2 ILE A 15 8.217 -14.248 -1.424 1.00 0.00 C ATOM 230 CD1 ILE A 15 8.621 -13.625 -5.123 1.00 0.00 C ATOM 0 H ILE A 15 7.342 -11.673 -2.002 1.00 0.00 H new ATOM 0 HA ILE A 15 10.072 -12.305 -1.296 1.00 0.00 H new ATOM 0 HB ILE A 15 9.745 -14.122 -2.949 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.086 -14.098 -3.671 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.463 -12.390 -3.772 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.867 -15.229 -1.745 1.00 0.00 H new ATOM 0 HG22 ILE A 15 8.932 -14.366 -0.609 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.369 -13.656 -1.080 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.909 -13.516 -5.941 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.423 -12.897 -5.241 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.040 -14.631 -5.138 1.00 0.00 H new ATOM 242 N GLU A 16 9.403 -10.498 -3.886 1.00 0.00 N ATOM 243 CA GLU A 16 9.975 -9.720 -4.984 1.00 0.00 C ATOM 244 C GLU A 16 9.701 -8.228 -4.787 1.00 0.00 C ATOM 245 O GLU A 16 10.485 -7.382 -5.223 1.00 0.00 O ATOM 246 CB GLU A 16 9.378 -10.200 -6.306 1.00 0.00 C ATOM 247 CG GLU A 16 7.850 -10.156 -6.232 1.00 0.00 C ATOM 248 CD GLU A 16 7.258 -10.431 -7.609 1.00 0.00 C ATOM 249 OE1 GLU A 16 7.814 -11.254 -8.318 1.00 0.00 O ATOM 250 OE2 GLU A 16 6.254 -9.821 -7.933 1.00 0.00 O ATOM 0 H GLU A 16 8.437 -10.260 -3.663 1.00 0.00 H new ATOM 0 HA GLU A 16 11.055 -9.865 -5.000 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.730 -9.571 -7.124 1.00 0.00 H new ATOM 0 HB3 GLU A 16 9.712 -11.216 -6.519 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.490 -10.896 -5.517 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.522 -9.180 -5.873 1.00 0.00 H new ATOM 257 N PHE A 17 8.590 -7.910 -4.114 1.00 0.00 N ATOM 258 CA PHE A 17 8.221 -6.519 -3.843 1.00 0.00 C ATOM 259 C PHE A 17 8.222 -6.251 -2.333 1.00 0.00 C ATOM 260 O PHE A 17 7.170 -6.287 -1.695 1.00 0.00 O ATOM 261 CB PHE A 17 6.830 -6.231 -4.431 1.00 0.00 C ATOM 262 CG PHE A 17 6.960 -6.128 -5.937 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.769 -5.133 -6.493 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.314 -7.046 -6.772 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.938 -5.047 -7.864 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.487 -6.965 -8.157 1.00 0.00 C ATOM 267 CZ PHE A 17 7.301 -5.967 -8.707 1.00 0.00 C ATOM 0 H PHE A 17 7.932 -8.598 -3.748 1.00 0.00 H new ATOM 0 HA PHE A 17 8.952 -5.860 -4.311 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.133 -7.026 -4.164 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.429 -5.304 -4.021 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.267 -4.425 -5.847 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.684 -7.814 -6.348 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.561 -4.271 -8.284 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.992 -7.674 -8.804 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.437 -5.907 -9.777 1.00 0.00 H new ATOM 277 N PRO A 18 9.379 -5.995 -1.747 1.00 0.00 N ATOM 278 CA PRO A 18 9.494 -5.727 -0.276 1.00 0.00 C ATOM 279 C PRO A 18 8.668 -4.522 0.155 1.00 0.00 C ATOM 280 O PRO A 18 7.957 -3.938 -0.644 1.00 0.00 O ATOM 281 CB PRO A 18 11.001 -5.486 -0.039 1.00 0.00 C ATOM 282 CG PRO A 18 11.582 -5.212 -1.395 1.00 0.00 C ATOM 283 CD PRO A 18 10.695 -5.935 -2.412 1.00 0.00 C ATOM 0 HA PRO A 18 9.108 -6.559 0.313 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.163 -4.644 0.634 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.470 -6.356 0.420 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.606 -4.141 -1.596 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.610 -5.571 -1.455 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.643 -5.392 -3.356 1.00 0.00 H new ATOM 0 HD3 PRO A 18 11.075 -6.931 -2.638 1.00 0.00 H new ATOM 291 N THR A 19 8.763 -4.161 1.425 1.00 0.00 N ATOM 292 CA THR A 19 8.002 -3.032 1.934 1.00 0.00 C ATOM 293 C THR A 19 8.342 -1.749 1.180 1.00 0.00 C ATOM 294 O THR A 19 7.450 -1.031 0.736 1.00 0.00 O ATOM 295 CB THR A 19 8.311 -2.840 3.420 1.00 0.00 C ATOM 296 OG1 THR A 19 7.897 -3.991 4.144 1.00 0.00 O ATOM 297 CG2 THR A 19 7.571 -1.611 3.941 1.00 0.00 C ATOM 0 H THR A 19 9.352 -4.627 2.115 1.00 0.00 H new ATOM 0 HA THR A 19 6.942 -3.244 1.792 1.00 0.00 H new ATOM 0 HB THR A 19 9.384 -2.697 3.552 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.097 -3.868 5.096 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.792 -1.475 5.000 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.894 -0.730 3.387 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.498 -1.749 3.809 1.00 0.00 H new ATOM 305 N GLU A 20 9.632 -1.469 1.046 1.00 0.00 N ATOM 306 CA GLU A 20 10.084 -0.265 0.354 1.00 0.00 C ATOM 307 C GLU A 20 9.518 -0.184 -1.062 1.00 0.00 C ATOM 308 O GLU A 20 8.825 0.773 -1.410 1.00 0.00 O ATOM 309 CB GLU A 20 11.621 -0.243 0.307 1.00 0.00 C ATOM 310 CG GLU A 20 12.152 -1.523 -0.361 1.00 0.00 C ATOM 311 CD GLU A 20 13.587 -1.797 0.080 1.00 0.00 C ATOM 312 OE1 GLU A 20 14.356 -0.852 0.153 1.00 0.00 O ATOM 313 OE2 GLU A 20 13.893 -2.948 0.344 1.00 0.00 O ATOM 0 H GLU A 20 10.384 -2.057 1.406 1.00 0.00 H new ATOM 0 HA GLU A 20 9.719 0.600 0.907 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.962 0.632 -0.245 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.022 -0.159 1.317 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.516 -2.369 -0.098 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.112 -1.419 -1.445 1.00 0.00 H new ATOM 320 N LYS A 21 9.825 -1.182 -1.878 1.00 0.00 N ATOM 321 CA LYS A 21 9.353 -1.210 -3.259 1.00 0.00 C ATOM 322 C LYS A 21 7.847 -1.320 -3.336 1.00 0.00 C ATOM 323 O LYS A 21 7.197 -0.603 -4.091 1.00 0.00 O ATOM 324 CB LYS A 21 9.967 -2.417 -3.977 1.00 0.00 C ATOM 325 CG LYS A 21 11.360 -2.065 -4.482 1.00 0.00 C ATOM 326 CD LYS A 21 12.169 -3.330 -4.761 1.00 0.00 C ATOM 327 CE LYS A 21 11.492 -4.152 -5.859 1.00 0.00 C ATOM 328 NZ LYS A 21 11.206 -3.272 -7.026 1.00 0.00 N ATOM 0 H LYS A 21 10.398 -1.983 -1.611 1.00 0.00 H new ATOM 0 HA LYS A 21 9.655 -0.276 -3.733 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.021 -3.267 -3.297 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.333 -2.716 -4.811 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.283 -1.469 -5.391 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.876 -1.453 -3.743 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.181 -3.064 -5.066 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.256 -3.924 -3.851 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.136 -4.978 -6.161 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.567 -4.590 -5.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.237 -3.834 -7.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.262 -2.850 -6.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.919 -2.517 -7.074 1.00 0.00 H new ATOM 342 N CYS A 22 7.304 -2.251 -2.584 1.00 0.00 N ATOM 343 CA CYS A 22 5.882 -2.487 -2.609 1.00 0.00 C ATOM 344 C CYS A 22 5.107 -1.173 -2.609 1.00 0.00 C ATOM 345 O CYS A 22 4.242 -0.941 -3.458 1.00 0.00 O ATOM 346 CB CYS A 22 5.481 -3.341 -1.406 1.00 0.00 C ATOM 347 SG CYS A 22 3.678 -3.491 -1.315 1.00 0.00 S ATOM 0 H CYS A 22 7.826 -2.855 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 22 5.635 -3.020 -3.527 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.931 -4.330 -1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.862 -2.892 -0.489 1.00 0.00 H new ATOM 352 N ASN A 23 5.422 -0.314 -1.650 1.00 0.00 N ATOM 353 CA ASN A 23 4.749 0.967 -1.552 1.00 0.00 C ATOM 354 C ASN A 23 5.059 1.831 -2.758 1.00 0.00 C ATOM 355 O ASN A 23 4.168 2.438 -3.329 1.00 0.00 O ATOM 356 CB ASN A 23 5.182 1.694 -0.280 1.00 0.00 C ATOM 357 CG ASN A 23 6.683 1.907 -0.303 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.417 1.291 0.468 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.187 2.755 -1.141 1.00 0.00 N ATOM 0 H ASN A 23 6.132 -0.481 -0.937 1.00 0.00 H new ATOM 0 HA ASN A 23 3.675 0.783 -1.517 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.669 2.653 -0.205 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.900 1.112 0.598 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.194 2.913 -1.163 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.577 3.265 -1.780 1.00 0.00 H new ATOM 366 N LYS A 24 6.320 1.876 -3.158 1.00 0.00 N ATOM 367 CA LYS A 24 6.698 2.690 -4.302 1.00 0.00 C ATOM 368 C LYS A 24 5.801 2.390 -5.478 1.00 0.00 C ATOM 369 O LYS A 24 5.399 3.289 -6.199 1.00 0.00 O ATOM 370 CB LYS A 24 8.150 2.415 -4.705 1.00 0.00 C ATOM 371 CG LYS A 24 9.110 3.189 -3.811 1.00 0.00 C ATOM 372 CD LYS A 24 10.553 2.857 -4.204 1.00 0.00 C ATOM 373 CE LYS A 24 11.518 3.683 -3.348 1.00 0.00 C ATOM 374 NZ LYS A 24 12.926 3.380 -3.739 1.00 0.00 N ATOM 0 H LYS A 24 7.087 1.368 -2.717 1.00 0.00 H new ATOM 0 HA LYS A 24 6.594 3.737 -4.017 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.357 1.347 -4.632 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.304 2.699 -5.746 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.932 4.260 -3.909 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.938 2.932 -2.766 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.744 1.793 -4.063 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.712 3.072 -5.261 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.315 4.746 -3.478 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.367 3.457 -2.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.577 3.943 -3.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.117 2.368 -3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.067 3.617 -4.742 1.00 0.00 H new ATOM 388 N THR A 25 5.494 1.129 -5.677 1.00 0.00 N ATOM 389 CA THR A 25 4.655 0.777 -6.799 1.00 0.00 C ATOM 390 C THR A 25 3.282 1.402 -6.648 1.00 0.00 C ATOM 391 O THR A 25 2.714 1.909 -7.612 1.00 0.00 O ATOM 392 CB THR A 25 4.493 -0.734 -6.911 1.00 0.00 C ATOM 393 OG1 THR A 25 3.812 -1.200 -5.762 1.00 0.00 O ATOM 394 CG2 THR A 25 5.860 -1.411 -7.013 1.00 0.00 C ATOM 0 H THR A 25 5.802 0.350 -5.095 1.00 0.00 H new ATOM 0 HA THR A 25 5.139 1.154 -7.700 1.00 0.00 H new ATOM 0 HB THR A 25 3.924 -0.975 -7.809 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.255 -0.858 -4.958 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.727 -2.490 -7.092 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.383 -1.044 -7.896 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.447 -1.182 -6.123 1.00 0.00 H new ATOM 402 N CYS A 26 2.756 1.371 -5.435 1.00 0.00 N ATOM 403 CA CYS A 26 1.441 1.953 -5.191 1.00 0.00 C ATOM 404 C CYS A 26 1.508 3.468 -5.343 1.00 0.00 C ATOM 405 O CYS A 26 0.565 4.105 -5.789 1.00 0.00 O ATOM 406 CB CYS A 26 0.974 1.597 -3.782 1.00 0.00 C ATOM 407 SG CYS A 26 -0.544 2.516 -3.346 1.00 0.00 S ATOM 0 H CYS A 26 3.206 0.959 -4.617 1.00 0.00 H new ATOM 0 HA CYS A 26 0.733 1.553 -5.917 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.786 0.525 -3.717 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.762 1.827 -3.065 1.00 0.00 H new ATOM 412 N ILE A 27 2.637 4.033 -4.964 1.00 0.00 N ATOM 413 CA ILE A 27 2.826 5.467 -5.041 1.00 0.00 C ATOM 414 C ILE A 27 2.837 5.928 -6.479 1.00 0.00 C ATOM 415 O ILE A 27 2.265 6.963 -6.823 1.00 0.00 O ATOM 416 CB ILE A 27 4.130 5.844 -4.345 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.128 5.246 -2.904 1.00 0.00 C ATOM 418 CG2 ILE A 27 4.271 7.373 -4.333 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.799 6.290 -1.837 1.00 0.00 C ATOM 0 H ILE A 27 3.439 3.519 -4.599 1.00 0.00 H new ATOM 0 HA ILE A 27 1.996 5.964 -4.539 1.00 0.00 H new ATOM 0 HB ILE A 27 4.988 5.434 -4.878 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.401 4.436 -2.851 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.105 4.811 -2.693 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.201 7.649 -3.837 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.282 7.745 -5.357 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.430 7.812 -3.796 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.811 5.821 -0.853 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.541 7.088 -1.868 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.810 6.707 -2.028 1.00 0.00 H new ATOM 431 N GLU A 28 3.503 5.153 -7.314 1.00 0.00 N ATOM 432 CA GLU A 28 3.604 5.484 -8.716 1.00 0.00 C ATOM 433 C GLU A 28 2.229 5.452 -9.377 1.00 0.00 C ATOM 434 O GLU A 28 1.941 6.242 -10.274 1.00 0.00 O ATOM 435 CB GLU A 28 4.523 4.482 -9.415 1.00 0.00 C ATOM 436 CG GLU A 28 5.943 4.578 -8.831 1.00 0.00 C ATOM 437 CD GLU A 28 6.761 5.658 -9.541 1.00 0.00 C ATOM 438 OE1 GLU A 28 6.415 6.011 -10.657 1.00 0.00 O ATOM 439 OE2 GLU A 28 7.728 6.117 -8.954 1.00 0.00 O ATOM 0 H GLU A 28 3.980 4.293 -7.043 1.00 0.00 H new ATOM 0 HA GLU A 28 4.015 6.490 -8.805 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.136 3.471 -9.289 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.547 4.683 -10.486 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.887 4.802 -7.766 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.445 3.615 -8.928 1.00 0.00 H new ATOM 446 N SER A 29 1.383 4.531 -8.926 1.00 0.00 N ATOM 447 CA SER A 29 0.042 4.404 -9.483 1.00 0.00 C ATOM 448 C SER A 29 -0.800 5.617 -9.110 1.00 0.00 C ATOM 449 O SER A 29 -1.979 5.694 -9.452 1.00 0.00 O ATOM 450 CB SER A 29 -0.626 3.139 -8.951 1.00 0.00 C ATOM 451 OG SER A 29 -0.924 3.315 -7.571 1.00 0.00 O ATOM 0 H SER A 29 1.600 3.867 -8.183 1.00 0.00 H new ATOM 0 HA SER A 29 0.120 4.343 -10.568 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.539 2.933 -9.509 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.032 2.281 -9.087 1.00 0.00 H new ATOM 0 HG SER A 29 -0.298 3.960 -7.181 1.00 0.00 H new ATOM 457 N ASN A 30 -0.176 6.558 -8.406 1.00 0.00 N ATOM 458 CA ASN A 30 -0.851 7.778 -7.974 1.00 0.00 C ATOM 459 C ASN A 30 -1.733 7.503 -6.759 1.00 0.00 C ATOM 460 O ASN A 30 -2.646 8.273 -6.461 1.00 0.00 O ATOM 461 CB ASN A 30 -1.710 8.346 -9.124 1.00 0.00 C ATOM 462 CG ASN A 30 -1.901 9.854 -8.967 1.00 0.00 C ATOM 463 OD1 ASN A 30 -1.767 10.389 -7.868 1.00 0.00 O ATOM 464 ND2 ASN A 30 -2.218 10.571 -10.013 1.00 0.00 N ATOM 0 H ASN A 30 0.802 6.498 -8.121 1.00 0.00 H new ATOM 0 HA ASN A 30 -0.092 8.510 -7.697 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.232 8.133 -10.080 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.681 7.851 -9.137 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.355 11.577 -9.919 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.328 10.124 -10.923 1.00 0.00 H new ATOM 471 N PHE A 31 -1.461 6.398 -6.055 1.00 0.00 N ATOM 472 CA PHE A 31 -2.246 6.043 -4.880 1.00 0.00 C ATOM 473 C PHE A 31 -1.525 6.485 -3.605 1.00 0.00 C ATOM 474 O PHE A 31 -0.565 7.254 -3.655 1.00 0.00 O ATOM 475 CB PHE A 31 -2.473 4.529 -4.868 1.00 0.00 C ATOM 476 CG PHE A 31 -3.692 4.165 -5.695 1.00 0.00 C ATOM 477 CD1 PHE A 31 -3.840 4.670 -6.993 1.00 0.00 C ATOM 478 CD2 PHE A 31 -4.666 3.312 -5.163 1.00 0.00 C ATOM 479 CE1 PHE A 31 -4.961 4.326 -7.755 1.00 0.00 C ATOM 480 CE2 PHE A 31 -5.788 2.969 -5.924 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.934 3.475 -7.222 1.00 0.00 C ATOM 0 H PHE A 31 -0.711 5.744 -6.280 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.209 6.553 -4.919 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.594 4.021 -5.264 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.606 4.184 -3.843 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -3.088 5.326 -7.406 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.551 2.918 -4.164 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -5.075 4.718 -8.755 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.541 2.314 -5.511 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.799 3.208 -7.811 1.00 0.00 H new ATOM 491 N ALA A 32 -2.013 6.009 -2.465 1.00 0.00 N ATOM 492 CA ALA A 32 -1.426 6.374 -1.176 1.00 0.00 C ATOM 493 C ALA A 32 -0.102 5.656 -0.933 1.00 0.00 C ATOM 494 O ALA A 32 0.914 6.280 -0.631 1.00 0.00 O ATOM 495 CB ALA A 32 -2.409 6.041 -0.054 1.00 0.00 C ATOM 0 H ALA A 32 -2.808 5.373 -2.404 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.224 7.445 -1.190 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -1.971 6.313 0.906 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.333 6.599 -0.202 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.625 4.973 -0.064 1.00 0.00 H new ATOM 501 N GLY A 33 -0.132 4.336 -1.056 1.00 0.00 N ATOM 502 CA GLY A 33 1.050 3.518 -0.838 1.00 0.00 C ATOM 503 C GLY A 33 0.655 2.053 -0.691 1.00 0.00 C ATOM 504 O GLY A 33 -0.519 1.705 -0.797 1.00 0.00 O ATOM 0 H GLY A 33 -0.968 3.808 -1.307 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.741 3.634 -1.673 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.573 3.853 0.058 1.00 0.00 H new ATOM 508 N GLY A 34 1.637 1.194 -0.456 1.00 0.00 N ATOM 509 CA GLY A 34 1.380 -0.236 -0.314 1.00 0.00 C ATOM 510 C GLY A 34 2.242 -0.845 0.778 1.00 0.00 C ATOM 511 O GLY A 34 3.171 -0.219 1.280 1.00 0.00 O ATOM 0 H GLY A 34 2.617 1.459 -0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.327 -0.397 -0.082 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.579 -0.739 -1.260 1.00 0.00 H new ATOM 515 N LYS A 35 1.912 -2.070 1.156 1.00 0.00 N ATOM 516 CA LYS A 35 2.650 -2.759 2.204 1.00 0.00 C ATOM 517 C LYS A 35 2.458 -4.266 2.086 1.00 0.00 C ATOM 518 O LYS A 35 1.717 -4.748 1.227 1.00 0.00 O ATOM 519 CB LYS A 35 2.150 -2.288 3.570 1.00 0.00 C ATOM 520 CG LYS A 35 0.622 -2.213 3.531 1.00 0.00 C ATOM 521 CD LYS A 35 0.052 -2.145 4.948 1.00 0.00 C ATOM 522 CE LYS A 35 0.384 -0.791 5.583 1.00 0.00 C ATOM 523 NZ LYS A 35 -0.345 -0.653 6.880 1.00 0.00 N ATOM 0 H LYS A 35 1.142 -2.606 0.755 1.00 0.00 H new ATOM 0 HA LYS A 35 3.710 -2.530 2.098 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.475 -2.977 4.350 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.571 -1.312 3.811 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.310 -1.336 2.965 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.222 -3.085 3.014 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.028 -2.288 4.921 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.465 -2.951 5.554 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.458 -0.709 5.748 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.102 0.017 4.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.118 0.267 7.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.369 -0.713 6.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.055 -1.417 7.524 1.00 0.00 H new ATOM 537 N CYS A 36 3.123 -5.001 2.973 1.00 0.00 N ATOM 538 CA CYS A 36 3.028 -6.460 3.001 1.00 0.00 C ATOM 539 C CYS A 36 2.165 -6.901 4.180 1.00 0.00 C ATOM 540 O CYS A 36 2.478 -6.609 5.334 1.00 0.00 O ATOM 541 CB CYS A 36 4.436 -7.060 3.120 1.00 0.00 C ATOM 542 SG CYS A 36 5.139 -7.275 1.467 1.00 0.00 S ATOM 0 H CYS A 36 3.737 -4.608 3.686 1.00 0.00 H new ATOM 0 HA CYS A 36 2.566 -6.813 2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 36 5.073 -6.406 3.716 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.392 -8.019 3.636 1.00 0.00 H new ATOM 547 N VAL A 37 1.075 -7.604 3.881 1.00 0.00 N ATOM 548 CA VAL A 37 0.160 -8.086 4.919 1.00 0.00 C ATOM 549 C VAL A 37 -0.162 -9.556 4.691 1.00 0.00 C ATOM 550 O VAL A 37 0.028 -10.080 3.594 1.00 0.00 O ATOM 551 CB VAL A 37 -1.136 -7.272 4.896 1.00 0.00 C ATOM 552 CG1 VAL A 37 -0.828 -5.809 5.222 1.00 0.00 C ATOM 553 CG2 VAL A 37 -1.769 -7.361 3.505 1.00 0.00 C ATOM 0 H VAL A 37 0.802 -7.854 2.930 1.00 0.00 H new ATOM 0 HA VAL A 37 0.642 -7.969 5.890 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.828 -7.671 5.638 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.752 -5.230 5.205 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.377 -5.744 6.212 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.136 -5.409 4.481 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.692 -6.782 3.488 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.076 -6.962 2.764 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -1.990 -8.403 3.272 1.00 0.00 H new ATOM 563 N HIS A 38 -0.650 -10.219 5.736 1.00 0.00 N ATOM 564 CA HIS A 38 -0.998 -11.638 5.651 1.00 0.00 C ATOM 565 C HIS A 38 -2.509 -11.808 5.642 1.00 0.00 C ATOM 566 O HIS A 38 -3.248 -10.936 6.096 1.00 0.00 O ATOM 567 CB HIS A 38 -0.399 -12.396 6.841 1.00 0.00 C ATOM 568 CG HIS A 38 -0.497 -11.542 8.076 1.00 0.00 C ATOM 569 ND1 HIS A 38 -1.418 -11.801 9.080 1.00 0.00 N ATOM 570 CD2 HIS A 38 0.197 -10.430 8.482 1.00 0.00 C ATOM 571 CE1 HIS A 38 -1.256 -10.863 10.030 1.00 0.00 C ATOM 572 NE2 HIS A 38 -0.285 -10.002 9.716 1.00 0.00 N ATOM 0 H HIS A 38 -0.814 -9.799 6.651 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.590 -12.044 4.725 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -0.930 -13.336 6.992 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.643 -12.647 6.640 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.996 -9.959 7.928 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.840 -10.812 10.937 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.035 -9.203 10.263 1.00 0.00 H new ATOM 580 N ILE A 39 -2.961 -12.936 5.110 1.00 0.00 N ATOM 581 CA ILE A 39 -4.389 -13.224 5.028 1.00 0.00 C ATOM 582 C ILE A 39 -4.768 -14.285 6.055 1.00 0.00 C ATOM 583 O ILE A 39 -4.191 -15.372 6.080 1.00 0.00 O ATOM 584 CB ILE A 39 -4.716 -13.742 3.632 1.00 0.00 C ATOM 585 CG1 ILE A 39 -4.177 -12.773 2.570 1.00 0.00 C ATOM 586 CG2 ILE A 39 -6.232 -13.888 3.482 1.00 0.00 C ATOM 587 CD1 ILE A 39 -4.671 -11.347 2.837 1.00 0.00 C ATOM 0 H ILE A 39 -2.361 -13.667 4.729 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.950 -12.312 5.230 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.244 -14.714 3.492 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.087 -12.792 2.573 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.499 -13.095 1.580 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.465 -14.258 2.484 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.605 -14.592 4.226 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.707 -12.918 3.629 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.277 -10.677 2.073 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.761 -11.328 2.810 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.327 -11.020 3.818 1.00 0.00 H new ATOM 599 N GLY A 40 -5.741 -13.960 6.901 1.00 0.00 N ATOM 600 CA GLY A 40 -6.186 -14.896 7.928 1.00 0.00 C ATOM 601 C GLY A 40 -5.004 -15.571 8.598 1.00 0.00 C ATOM 602 O GLY A 40 -4.472 -15.071 9.589 1.00 0.00 O ATOM 0 H GLY A 40 -6.232 -13.066 6.897 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.779 -14.367 8.675 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.835 -15.650 7.482 1.00 0.00 H new ATOM 606 N GLN A 41 -4.598 -16.715 8.062 1.00 0.00 N ATOM 607 CA GLN A 41 -3.477 -17.455 8.629 1.00 0.00 C ATOM 608 C GLN A 41 -2.723 -18.206 7.531 1.00 0.00 C ATOM 609 O GLN A 41 -2.260 -19.327 7.738 1.00 0.00 O ATOM 610 CB GLN A 41 -4.007 -18.443 9.675 1.00 0.00 C ATOM 611 CG GLN A 41 -2.883 -18.832 10.632 1.00 0.00 C ATOM 612 CD GLN A 41 -2.557 -17.657 11.549 1.00 0.00 C ATOM 613 OE1 GLN A 41 -3.413 -17.208 12.311 1.00 0.00 O ATOM 614 NE2 GLN A 41 -1.366 -17.123 11.514 1.00 0.00 N ATOM 0 H GLN A 41 -5.024 -17.148 7.242 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.786 -16.757 9.101 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.830 -17.993 10.230 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.402 -19.332 9.183 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.181 -19.697 11.225 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -1.997 -19.122 10.068 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.658 -17.497 10.882 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.144 -16.332 12.119 1.00 0.00 H new ATOM 623 N SER A 42 -2.602 -17.575 6.361 1.00 0.00 N ATOM 624 CA SER A 42 -1.902 -18.185 5.231 1.00 0.00 C ATOM 625 C SER A 42 -0.418 -17.866 5.286 1.00 0.00 C ATOM 626 O SER A 42 0.362 -18.329 4.454 1.00 0.00 O ATOM 627 CB SER A 42 -2.477 -17.663 3.918 1.00 0.00 C ATOM 628 OG SER A 42 -3.833 -18.075 3.803 1.00 0.00 O ATOM 0 H SER A 42 -2.978 -16.646 6.173 1.00 0.00 H new ATOM 0 HA SER A 42 -2.037 -19.265 5.289 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.411 -16.575 3.886 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.897 -18.043 3.077 1.00 0.00 H new ATOM 0 HG SER A 42 -4.206 -17.740 2.961 1.00 0.00 H new ATOM 634 N LEU A 43 -0.037 -17.080 6.279 1.00 0.00 N ATOM 635 CA LEU A 43 1.351 -16.702 6.459 1.00 0.00 C ATOM 636 C LEU A 43 1.968 -16.275 5.127 1.00 0.00 C ATOM 637 O LEU A 43 3.173 -16.409 4.916 1.00 0.00 O ATOM 638 CB LEU A 43 2.119 -17.901 7.063 1.00 0.00 C ATOM 639 CG LEU A 43 2.881 -17.493 8.337 1.00 0.00 C ATOM 640 CD1 LEU A 43 3.894 -16.379 8.014 1.00 0.00 C ATOM 641 CD2 LEU A 43 1.880 -17.022 9.422 1.00 0.00 C ATOM 0 H LEU A 43 -0.674 -16.691 6.974 1.00 0.00 H new ATOM 0 HA LEU A 43 1.415 -15.852 7.138 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.419 -18.703 7.297 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.821 -18.294 6.327 1.00 0.00 H new ATOM 0 HG LEU A 43 3.428 -18.355 8.718 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.427 -16.098 8.922 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.606 -16.739 7.271 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.366 -15.511 7.620 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.426 -16.735 10.321 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.317 -16.166 9.050 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.192 -17.834 9.659 1.00 0.00 H new ATOM 653 N ASP A 44 1.134 -15.747 4.238 1.00 0.00 N ATOM 654 CA ASP A 44 1.594 -15.285 2.927 1.00 0.00 C ATOM 655 C ASP A 44 1.555 -13.764 2.870 1.00 0.00 C ATOM 656 O ASP A 44 0.496 -13.156 3.016 1.00 0.00 O ATOM 657 CB ASP A 44 0.699 -15.859 1.830 1.00 0.00 C ATOM 658 CG ASP A 44 1.220 -15.428 0.464 1.00 0.00 C ATOM 659 OD1 ASP A 44 2.134 -14.622 0.430 1.00 0.00 O ATOM 660 OD2 ASP A 44 0.699 -15.912 -0.527 1.00 0.00 O ATOM 0 H ASP A 44 0.134 -15.627 4.399 1.00 0.00 H new ATOM 0 HA ASP A 44 2.618 -15.625 2.772 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.679 -16.947 1.896 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.326 -15.513 1.965 1.00 0.00 H new ATOM 665 N PHE A 45 2.714 -13.147 2.656 1.00 0.00 N ATOM 666 CA PHE A 45 2.798 -11.694 2.588 1.00 0.00 C ATOM 667 C PHE A 45 2.560 -11.230 1.160 1.00 0.00 C ATOM 668 O PHE A 45 3.312 -11.577 0.250 1.00 0.00 O ATOM 669 CB PHE A 45 4.180 -11.234 3.056 1.00 0.00 C ATOM 670 CG PHE A 45 4.308 -11.433 4.549 1.00 0.00 C ATOM 671 CD1 PHE A 45 3.788 -10.474 5.428 1.00 0.00 C ATOM 672 CD2 PHE A 45 4.949 -12.570 5.055 1.00 0.00 C ATOM 673 CE1 PHE A 45 3.908 -10.655 6.812 1.00 0.00 C ATOM 674 CE2 PHE A 45 5.070 -12.750 6.439 1.00 0.00 C ATOM 675 CZ PHE A 45 4.550 -11.792 7.317 1.00 0.00 C ATOM 0 H PHE A 45 3.603 -13.629 2.527 1.00 0.00 H new ATOM 0 HA PHE A 45 2.036 -11.261 3.237 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.956 -11.797 2.537 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.328 -10.183 2.806 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.295 -9.596 5.039 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.351 -13.309 4.378 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.505 -9.917 7.490 1.00 0.00 H new ATOM 0 HE2 PHE A 45 5.564 -13.628 6.828 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.644 -11.930 8.384 1.00 0.00 H new ATOM 685 N VAL A 46 1.503 -10.442 0.976 1.00 0.00 N ATOM 686 CA VAL A 46 1.140 -9.928 -0.342 1.00 0.00 C ATOM 687 C VAL A 46 1.281 -8.419 -0.374 1.00 0.00 C ATOM 688 O VAL A 46 0.991 -7.734 0.608 1.00 0.00 O ATOM 689 CB VAL A 46 -0.303 -10.316 -0.671 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.400 -11.837 -0.800 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.228 -9.839 0.451 1.00 0.00 C ATOM 0 H VAL A 46 0.880 -10.145 1.727 1.00 0.00 H new ATOM 0 HA VAL A 46 1.810 -10.362 -1.084 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.602 -9.850 -1.610 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.427 -12.118 -1.034 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.260 -12.177 -1.598 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.103 -12.302 0.140 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.256 -10.115 0.217 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.932 -10.306 1.390 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.156 -8.756 0.546 1.00 0.00 H new ATOM 701 N CYS A 47 1.731 -7.905 -1.512 1.00 0.00 N ATOM 702 CA CYS A 47 1.915 -6.469 -1.682 1.00 0.00 C ATOM 703 C CYS A 47 0.675 -5.873 -2.312 1.00 0.00 C ATOM 704 O CYS A 47 0.316 -6.230 -3.433 1.00 0.00 O ATOM 705 CB CYS A 47 3.104 -6.209 -2.600 1.00 0.00 C ATOM 706 SG CYS A 47 3.164 -4.446 -3.019 1.00 0.00 S ATOM 0 H CYS A 47 1.975 -8.461 -2.331 1.00 0.00 H new ATOM 0 HA CYS A 47 2.094 -6.014 -0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.030 -6.509 -2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.015 -6.807 -3.507 1.00 0.00 H new ATOM 711 N VAL A 48 0.013 -4.968 -1.593 1.00 0.00 N ATOM 712 CA VAL A 48 -1.200 -4.338 -2.108 1.00 0.00 C ATOM 713 C VAL A 48 -1.100 -2.822 -1.989 1.00 0.00 C ATOM 714 O VAL A 48 -0.392 -2.306 -1.129 1.00 0.00 O ATOM 715 CB VAL A 48 -2.417 -4.865 -1.335 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.477 -4.230 0.057 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.693 -4.533 -2.107 1.00 0.00 C ATOM 0 H VAL A 48 0.292 -4.658 -0.662 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.317 -4.587 -3.163 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.327 -5.946 -1.224 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.345 -4.613 0.594 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.570 -4.477 0.609 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.559 -3.147 -0.040 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.558 -4.907 -1.559 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.777 -3.453 -2.224 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.656 -5.002 -3.090 1.00 0.00 H new ATOM 727 N CYS A 49 -1.807 -2.116 -2.869 1.00 0.00 N ATOM 728 CA CYS A 49 -1.798 -0.648 -2.864 1.00 0.00 C ATOM 729 C CYS A 49 -3.016 -0.153 -2.098 1.00 0.00 C ATOM 730 O CYS A 49 -3.937 -0.928 -1.841 1.00 0.00 O ATOM 731 CB CYS A 49 -1.854 -0.117 -4.304 1.00 0.00 C ATOM 732 SG CYS A 49 -2.115 1.658 -4.315 1.00 0.00 S ATOM 0 H CYS A 49 -2.393 -2.531 -3.594 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.884 -0.291 -2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.925 -0.356 -4.822 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.659 -0.611 -4.848 1.00 0.00 H new ATOM 737 N PHE A 50 -3.023 1.130 -1.720 1.00 0.00 N ATOM 738 CA PHE A 50 -4.153 1.685 -0.964 1.00 0.00 C ATOM 739 C PHE A 50 -4.612 3.013 -1.568 1.00 0.00 C ATOM 740 O PHE A 50 -3.784 3.852 -1.904 1.00 0.00 O ATOM 741 CB PHE A 50 -3.739 1.912 0.498 1.00 0.00 C ATOM 742 CG PHE A 50 -3.813 0.608 1.248 1.00 0.00 C ATOM 743 CD1 PHE A 50 -5.048 0.143 1.706 1.00 0.00 C ATOM 744 CD2 PHE A 50 -2.650 -0.134 1.481 1.00 0.00 C ATOM 745 CE1 PHE A 50 -5.124 -1.073 2.397 1.00 0.00 C ATOM 746 CE2 PHE A 50 -2.723 -1.346 2.170 1.00 0.00 C ATOM 747 CZ PHE A 50 -3.960 -1.817 2.631 1.00 0.00 C ATOM 0 H PHE A 50 -2.275 1.794 -1.920 1.00 0.00 H new ATOM 0 HA PHE A 50 -4.977 0.973 -1.011 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.726 2.313 0.543 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -4.394 2.649 0.963 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -5.943 0.720 1.528 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.697 0.231 1.128 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -6.078 -1.437 2.749 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.826 -1.921 2.348 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.016 -2.753 3.166 1.00 0.00 H new ATOM 757 N PRO A 51 -5.902 3.231 -1.705 1.00 0.00 N ATOM 758 CA PRO A 51 -6.432 4.503 -2.284 1.00 0.00 C ATOM 759 C PRO A 51 -6.162 5.712 -1.382 1.00 0.00 C ATOM 760 O PRO A 51 -5.931 5.564 -0.181 1.00 0.00 O ATOM 761 CB PRO A 51 -7.934 4.218 -2.442 1.00 0.00 C ATOM 762 CG PRO A 51 -8.241 3.190 -1.408 1.00 0.00 C ATOM 763 CD PRO A 51 -6.999 2.312 -1.328 1.00 0.00 C ATOM 0 HA PRO A 51 -5.951 4.770 -3.225 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.525 5.121 -2.289 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -8.163 3.852 -3.443 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.457 3.654 -0.445 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.118 2.605 -1.684 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -6.857 1.907 -0.326 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.063 1.463 -2.008 1.00 0.00 H new