USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 30 TYR OH : rot 165:sc= -2.19 USER MOD Set 1.2: A 42 ASN :FLIP amide:sc= -12.5! C(o=-15!,f=-15!) USER MOD Single : A 10 SER OG : rot -28:sc= 0.0371 USER MOD Single : A 20 LYS NZ :NH3+ 178:sc= -0.026 (180deg=-0.0354) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot -153:sc= 0.097 USER MOD Single : A 33 HIS : no HD1:sc= -3.66 X(o=-3.7,f=-4!) USER MOD Single : A 35 ASN : amide:sc= -0.491 K(o=-0.49,f=-3.3!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 38:sc= 0.0971 USER MOD Single : A 39 GLN : amide:sc= 0.173 X(o=0.17,f=-0.2) USER MOD Single : A 40 TYR OH : rot -36:sc= 1.29 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 153:sc= -0.745 (180deg=-1.77!) USER MOD ----------------------------------------------------------------- ATOM 97 N SER A 10 7.232 6.292 -5.943 1.00 0.00 N ATOM 98 CA SER A 10 6.903 7.686 -5.672 1.00 0.00 C ATOM 99 C SER A 10 5.455 7.823 -5.212 1.00 0.00 C ATOM 100 O SER A 10 4.720 6.839 -5.139 1.00 0.00 O ATOM 101 CB SER A 10 7.137 8.539 -6.920 1.00 0.00 C ATOM 102 OG SER A 10 6.300 8.124 -7.985 1.00 0.00 O ATOM 0 HA SER A 10 7.554 8.039 -4.872 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.945 9.587 -6.689 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.181 8.466 -7.224 1.00 0.00 H new ATOM 0 HG SER A 10 6.088 7.173 -7.883 1.00 0.00 H new ATOM 108 N GLU A 11 5.052 9.052 -4.904 1.00 0.00 N ATOM 109 CA GLU A 11 3.692 9.318 -4.451 1.00 0.00 C ATOM 110 C GLU A 11 2.685 8.475 -5.227 1.00 0.00 C ATOM 111 O GLU A 11 1.787 7.865 -4.643 1.00 0.00 O ATOM 112 CB GLU A 11 3.359 10.803 -4.610 1.00 0.00 C ATOM 113 CG GLU A 11 3.835 11.396 -5.925 1.00 0.00 C ATOM 114 CD GLU A 11 3.685 12.905 -5.974 1.00 0.00 C ATOM 115 OE1 GLU A 11 2.549 13.382 -6.178 1.00 0.00 O ATOM 116 OE2 GLU A 11 4.704 13.607 -5.806 1.00 0.00 O ATOM 0 H GLU A 11 5.648 9.878 -4.960 1.00 0.00 H new ATOM 0 HA GLU A 11 3.629 9.049 -3.397 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.280 10.935 -4.531 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.809 11.358 -3.787 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.882 11.134 -6.080 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.270 10.952 -6.745 1.00 0.00 H new ATOM 123 N LEU A 12 2.840 8.444 -6.546 1.00 0.00 N ATOM 124 CA LEU A 12 1.944 7.676 -7.404 1.00 0.00 C ATOM 125 C LEU A 12 0.512 8.187 -7.293 1.00 0.00 C ATOM 126 O LEU A 12 -0.436 7.403 -7.251 1.00 0.00 O ATOM 127 CB LEU A 12 1.998 6.193 -7.033 1.00 0.00 C ATOM 128 CG LEU A 12 3.313 5.473 -7.336 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.538 4.336 -6.351 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.317 4.951 -8.766 1.00 0.00 C ATOM 0 H LEU A 12 3.578 8.942 -7.045 1.00 0.00 H new ATOM 0 HA LEU A 12 2.275 7.799 -8.435 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.792 6.098 -5.967 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.195 5.678 -7.560 1.00 0.00 H new ATOM 0 HG LEU A 12 4.130 6.187 -7.228 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.478 3.835 -6.582 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.579 4.735 -5.338 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.718 3.622 -6.427 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.260 4.442 -8.965 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.491 4.252 -8.900 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.202 5.785 -9.458 1.00 0.00 H new ATOM 142 N GLU A 13 0.362 9.507 -7.247 1.00 0.00 N ATOM 143 CA GLU A 13 -0.956 10.123 -7.143 1.00 0.00 C ATOM 144 C GLU A 13 -1.632 9.742 -5.828 1.00 0.00 C ATOM 145 O GLU A 13 -2.755 9.237 -5.818 1.00 0.00 O ATOM 146 CB GLU A 13 -1.835 9.702 -8.322 1.00 0.00 C ATOM 147 CG GLU A 13 -1.731 10.629 -9.521 1.00 0.00 C ATOM 148 CD GLU A 13 -2.662 10.230 -10.650 1.00 0.00 C ATOM 149 OE1 GLU A 13 -2.358 9.242 -11.349 1.00 0.00 O ATOM 150 OE2 GLU A 13 -3.695 10.907 -10.833 1.00 0.00 O ATOM 0 H GLU A 13 1.136 10.170 -7.280 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.826 11.205 -7.165 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.558 8.693 -8.628 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.874 9.662 -7.994 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.961 11.648 -9.209 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.704 10.631 -9.886 1.00 0.00 H new ATOM 157 N LEU A 14 -0.939 9.987 -4.722 1.00 0.00 N ATOM 158 CA LEU A 14 -1.471 9.669 -3.401 1.00 0.00 C ATOM 159 C LEU A 14 -2.873 10.243 -3.226 1.00 0.00 C ATOM 160 O LEU A 14 -3.241 11.245 -3.839 1.00 0.00 O ATOM 161 CB LEU A 14 -0.545 10.215 -2.312 1.00 0.00 C ATOM 162 CG LEU A 14 0.911 9.749 -2.373 1.00 0.00 C ATOM 163 CD1 LEU A 14 1.837 10.819 -1.819 1.00 0.00 C ATOM 164 CD2 LEU A 14 1.085 8.443 -1.612 1.00 0.00 C ATOM 0 H LEU A 14 -0.008 10.404 -4.713 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.528 8.584 -3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.560 11.304 -2.363 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.955 9.936 -1.341 1.00 0.00 H new ATOM 0 HG LEU A 14 1.174 9.576 -3.416 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.868 10.470 -1.870 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.733 11.731 -2.407 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.575 11.025 -0.781 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.127 8.126 -1.666 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.804 8.589 -0.569 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.449 7.676 -2.055 1.00 0.00 H new ATOM 176 N PRO A 15 -3.675 9.595 -2.368 1.00 0.00 N ATOM 177 CA PRO A 15 -5.049 10.025 -2.090 1.00 0.00 C ATOM 178 C PRO A 15 -5.100 11.330 -1.304 1.00 0.00 C ATOM 179 O PRO A 15 -5.120 12.415 -1.885 1.00 0.00 O ATOM 180 CB PRO A 15 -5.618 8.875 -1.254 1.00 0.00 C ATOM 181 CG PRO A 15 -4.428 8.245 -0.616 1.00 0.00 C ATOM 182 CD PRO A 15 -3.302 8.393 -1.603 1.00 0.00 C ATOM 0 HA PRO A 15 -5.607 10.222 -3.005 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.322 9.240 -0.506 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.157 8.162 -1.877 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.186 8.734 0.328 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.615 7.195 -0.392 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.342 8.517 -1.102 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.214 7.518 -2.247 1.00 0.00 H new ATOM 190 N ALA A 16 -5.120 11.218 0.020 1.00 0.00 N ATOM 191 CA ALA A 16 -5.166 12.391 0.885 1.00 0.00 C ATOM 192 C ALA A 16 -4.395 12.149 2.178 1.00 0.00 C ATOM 193 O ALA A 16 -4.521 11.095 2.800 1.00 0.00 O ATOM 194 CB ALA A 16 -6.609 12.765 1.190 1.00 0.00 C ATOM 0 H ALA A 16 -5.105 10.327 0.517 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.691 13.219 0.359 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.629 13.642 1.837 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.131 12.988 0.260 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.102 11.933 1.692 1.00 0.00 H new ATOM 200 N GLY A 17 -3.596 13.134 2.578 1.00 0.00 N ATOM 201 CA GLY A 17 -2.816 13.008 3.795 1.00 0.00 C ATOM 202 C GLY A 17 -1.516 12.260 3.576 1.00 0.00 C ATOM 203 O GLY A 17 -1.028 11.573 4.473 1.00 0.00 O ATOM 0 H GLY A 17 -3.475 14.016 2.081 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.598 14.001 4.188 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.407 12.489 4.550 1.00 0.00 H new ATOM 207 N TRP A 18 -0.954 12.393 2.380 1.00 0.00 N ATOM 208 CA TRP A 18 0.297 11.723 2.045 1.00 0.00 C ATOM 209 C TRP A 18 1.350 12.729 1.591 1.00 0.00 C ATOM 210 O TRP A 18 1.076 13.593 0.759 1.00 0.00 O ATOM 211 CB TRP A 18 0.064 10.681 0.949 1.00 0.00 C ATOM 212 CG TRP A 18 -0.769 9.520 1.401 1.00 0.00 C ATOM 213 CD1 TRP A 18 -2.112 9.357 1.222 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.312 8.362 2.109 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.519 8.167 1.776 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.434 7.538 2.325 1.00 0.00 C ATOM 217 CE3 TRP A 18 0.934 7.941 2.579 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.343 6.319 2.992 1.00 0.00 C ATOM 219 CZ3 TRP A 18 1.022 6.731 3.241 1.00 0.00 C ATOM 220 CH2 TRP A 18 -0.110 5.931 3.442 1.00 0.00 C ATOM 0 H TRP A 18 -1.345 12.959 1.626 1.00 0.00 H new ATOM 0 HA TRP A 18 0.663 11.222 2.941 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.423 11.160 0.100 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.028 10.313 0.597 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.760 10.060 0.719 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.475 7.810 1.778 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.813 8.550 2.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.215 5.701 3.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.980 6.396 3.610 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.008 4.990 3.962 1.00 0.00 H new ATOM 231 N GLU A 19 2.553 12.610 2.144 1.00 0.00 N ATOM 232 CA GLU A 19 3.645 13.511 1.795 1.00 0.00 C ATOM 233 C GLU A 19 4.940 12.735 1.571 1.00 0.00 C ATOM 234 O GLU A 19 5.419 12.034 2.463 1.00 0.00 O ATOM 235 CB GLU A 19 3.846 14.555 2.896 1.00 0.00 C ATOM 236 CG GLU A 19 4.570 15.805 2.424 1.00 0.00 C ATOM 237 CD GLU A 19 4.964 16.718 3.569 1.00 0.00 C ATOM 238 OE1 GLU A 19 5.604 16.229 4.524 1.00 0.00 O ATOM 239 OE2 GLU A 19 4.632 17.920 3.511 1.00 0.00 O ATOM 0 H GLU A 19 2.796 11.900 2.834 1.00 0.00 H new ATOM 0 HA GLU A 19 3.381 14.019 0.867 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.873 14.839 3.298 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.410 14.105 3.713 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.464 15.516 1.871 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.930 16.352 1.732 1.00 0.00 H new ATOM 246 N LYS A 20 5.502 12.866 0.375 1.00 0.00 N ATOM 247 CA LYS A 20 6.742 12.179 0.032 1.00 0.00 C ATOM 248 C LYS A 20 7.946 12.899 0.631 1.00 0.00 C ATOM 249 O LYS A 20 8.147 14.092 0.398 1.00 0.00 O ATOM 250 CB LYS A 20 6.894 12.086 -1.488 1.00 0.00 C ATOM 251 CG LYS A 20 8.153 11.360 -1.930 1.00 0.00 C ATOM 252 CD LYS A 20 8.120 11.041 -3.415 1.00 0.00 C ATOM 253 CE LYS A 20 9.522 10.887 -3.983 1.00 0.00 C ATOM 254 NZ LYS A 20 10.155 12.205 -4.264 1.00 0.00 N ATOM 0 H LYS A 20 5.118 13.442 -0.374 1.00 0.00 H new ATOM 0 HA LYS A 20 6.698 11.173 0.449 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.025 11.573 -1.901 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.899 13.092 -1.907 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.025 11.975 -1.708 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.261 10.437 -1.361 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.557 10.122 -3.578 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.596 11.835 -3.947 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.140 10.330 -3.279 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.479 10.302 -4.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.122 12.057 -4.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.598 12.712 -4.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.189 12.767 -3.390 1.00 0.00 H new ATOM 268 N ILE A 21 8.745 12.167 1.400 1.00 0.00 N ATOM 269 CA ILE A 21 9.930 12.736 2.029 1.00 0.00 C ATOM 270 C ILE A 21 11.186 11.970 1.628 1.00 0.00 C ATOM 271 O ILE A 21 11.309 10.776 1.896 1.00 0.00 O ATOM 272 CB ILE A 21 9.809 12.733 3.565 1.00 0.00 C ATOM 273 CG1 ILE A 21 8.855 13.837 4.025 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.178 12.908 4.204 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.394 13.471 3.883 1.00 0.00 C ATOM 0 H ILE A 21 8.593 11.179 1.602 1.00 0.00 H new ATOM 0 HA ILE A 21 10.008 13.766 1.681 1.00 0.00 H new ATOM 0 HB ILE A 21 9.402 11.772 3.881 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.062 14.073 5.069 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.053 14.740 3.448 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.076 12.904 5.289 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.830 12.090 3.898 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.611 13.856 3.884 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.776 14.300 4.228 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.171 13.263 2.837 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.181 12.586 4.482 1.00 0.00 H new ATOM 287 N GLU A 22 12.118 12.668 0.985 1.00 0.00 N ATOM 288 CA GLU A 22 13.366 12.053 0.548 1.00 0.00 C ATOM 289 C GLU A 22 14.488 12.333 1.543 1.00 0.00 C ATOM 290 O GLU A 22 14.857 13.485 1.771 1.00 0.00 O ATOM 291 CB GLU A 22 13.757 12.571 -0.837 1.00 0.00 C ATOM 292 CG GLU A 22 12.638 12.477 -1.861 1.00 0.00 C ATOM 293 CD GLU A 22 12.717 13.565 -2.913 1.00 0.00 C ATOM 294 OE1 GLU A 22 12.171 14.663 -2.673 1.00 0.00 O ATOM 295 OE2 GLU A 22 13.324 13.320 -3.977 1.00 0.00 O ATOM 0 H GLU A 22 12.032 13.658 0.756 1.00 0.00 H new ATOM 0 HA GLU A 22 13.211 10.975 0.495 1.00 0.00 H new ATOM 0 HB2 GLU A 22 14.073 13.611 -0.751 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.616 12.006 -1.198 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.677 11.503 -2.348 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.677 12.540 -1.350 1.00 0.00 H new ATOM 302 N ASP A 23 15.026 11.271 2.134 1.00 0.00 N ATOM 303 CA ASP A 23 16.106 11.401 3.104 1.00 0.00 C ATOM 304 C ASP A 23 17.339 10.623 2.653 1.00 0.00 C ATOM 305 O ASP A 23 17.241 9.560 2.039 1.00 0.00 O ATOM 306 CB ASP A 23 15.650 10.906 4.477 1.00 0.00 C ATOM 307 CG ASP A 23 15.044 12.012 5.319 1.00 0.00 C ATOM 308 OD1 ASP A 23 15.765 12.983 5.632 1.00 0.00 O ATOM 309 OD2 ASP A 23 13.849 11.907 5.665 1.00 0.00 O ATOM 0 H ASP A 23 14.731 10.311 1.958 1.00 0.00 H new ATOM 0 HA ASP A 23 16.370 12.456 3.176 1.00 0.00 H new ATOM 0 HB2 ASP A 23 14.918 10.109 4.348 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.500 10.475 5.006 1.00 0.00 H new ATOM 314 N PRO A 24 18.526 11.163 2.964 1.00 0.00 N ATOM 315 CA PRO A 24 19.800 10.536 2.599 1.00 0.00 C ATOM 316 C PRO A 24 20.065 9.259 3.389 1.00 0.00 C ATOM 317 O PRO A 24 20.663 8.313 2.877 1.00 0.00 O ATOM 318 CB PRO A 24 20.836 11.607 2.952 1.00 0.00 C ATOM 319 CG PRO A 24 20.187 12.427 4.013 1.00 0.00 C ATOM 320 CD PRO A 24 18.717 12.427 3.695 1.00 0.00 C ATOM 0 HA PRO A 24 19.820 10.232 1.552 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.763 11.159 3.310 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.090 12.214 2.083 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.373 12.005 5.001 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.585 13.442 4.020 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.110 12.464 4.600 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.437 13.288 3.088 1.00 0.00 H new ATOM 328 N VAL A 25 19.615 9.238 4.640 1.00 0.00 N ATOM 329 CA VAL A 25 19.801 8.075 5.500 1.00 0.00 C ATOM 330 C VAL A 25 18.517 7.261 5.609 1.00 0.00 C ATOM 331 O VAL A 25 18.538 6.034 5.512 1.00 0.00 O ATOM 332 CB VAL A 25 20.255 8.490 6.912 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.519 7.261 7.770 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.492 9.373 6.836 1.00 0.00 C ATOM 0 H VAL A 25 19.119 10.013 5.080 1.00 0.00 H new ATOM 0 HA VAL A 25 20.577 7.462 5.042 1.00 0.00 H new ATOM 0 HB VAL A 25 19.455 9.065 7.378 1.00 0.00 H new ATOM 0 HG11 VAL A 25 20.839 7.573 8.764 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.606 6.671 7.851 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.301 6.657 7.310 1.00 0.00 H new ATOM 0 HG21 VAL A 25 21.799 9.657 7.843 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.300 8.826 6.351 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.264 10.270 6.260 1.00 0.00 H new ATOM 344 N TYR A 26 17.401 7.951 5.811 1.00 0.00 N ATOM 345 CA TYR A 26 16.106 7.292 5.936 1.00 0.00 C ATOM 346 C TYR A 26 15.568 6.885 4.567 1.00 0.00 C ATOM 347 O TYR A 26 14.845 5.898 4.440 1.00 0.00 O ATOM 348 CB TYR A 26 15.106 8.214 6.636 1.00 0.00 C ATOM 349 CG TYR A 26 15.523 8.610 8.034 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.529 9.546 8.242 1.00 0.00 C ATOM 351 CD2 TYR A 26 14.911 8.048 9.148 1.00 0.00 C ATOM 352 CE1 TYR A 26 16.913 9.909 9.517 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.288 8.407 10.427 1.00 0.00 C ATOM 354 CZ TYR A 26 16.290 9.337 10.607 1.00 0.00 C ATOM 355 OH TYR A 26 16.670 9.698 11.879 1.00 0.00 O ATOM 0 H TYR A 26 17.366 8.967 5.892 1.00 0.00 H new ATOM 0 HA TYR A 26 16.241 6.392 6.536 1.00 0.00 H new ATOM 0 HB2 TYR A 26 14.974 9.115 6.037 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.137 7.717 6.682 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.019 9.997 7.392 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.127 7.318 9.011 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.697 10.637 9.661 1.00 0.00 H new ATOM 0 HE2 TYR A 26 14.801 7.962 11.282 1.00 0.00 H new ATOM 0 HH TYR A 26 16.133 9.205 12.533 1.00 0.00 H new ATOM 365 N GLY A 27 15.928 7.654 3.544 1.00 0.00 N ATOM 366 CA GLY A 27 15.474 7.358 2.198 1.00 0.00 C ATOM 367 C GLY A 27 14.157 8.033 1.869 1.00 0.00 C ATOM 368 O GLY A 27 13.750 8.978 2.546 1.00 0.00 O ATOM 0 H GLY A 27 16.526 8.477 3.623 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.232 7.679 1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.365 6.280 2.084 1.00 0.00 H new ATOM 372 N ILE A 28 13.490 7.548 0.827 1.00 0.00 N ATOM 373 CA ILE A 28 12.212 8.111 0.410 1.00 0.00 C ATOM 374 C ILE A 28 11.048 7.385 1.075 1.00 0.00 C ATOM 375 O ILE A 28 10.857 6.185 0.877 1.00 0.00 O ATOM 376 CB ILE A 28 12.039 8.043 -1.119 1.00 0.00 C ATOM 377 CG1 ILE A 28 13.182 8.781 -1.818 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.695 8.629 -1.527 1.00 0.00 C ATOM 379 CD1 ILE A 28 13.045 8.820 -3.324 1.00 0.00 C ATOM 0 H ILE A 28 13.813 6.767 0.256 1.00 0.00 H new ATOM 0 HA ILE A 28 12.211 9.156 0.721 1.00 0.00 H new ATOM 0 HB ILE A 28 12.066 6.997 -1.426 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.230 9.802 -1.439 1.00 0.00 H new ATOM 0 HG13 ILE A 28 14.126 8.301 -1.559 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.588 8.574 -2.610 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.893 8.063 -1.054 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.641 9.670 -1.210 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.890 9.359 -3.752 1.00 0.00 H new ATOM 0 HD12 ILE A 28 13.028 7.802 -3.714 1.00 0.00 H new ATOM 0 HD13 ILE A 28 12.118 9.327 -3.592 1.00 0.00 H new ATOM 391 N TYR A 29 10.273 8.121 1.864 1.00 0.00 N ATOM 392 CA TYR A 29 9.127 7.547 2.560 1.00 0.00 C ATOM 393 C TYR A 29 7.967 8.537 2.608 1.00 0.00 C ATOM 394 O TYR A 29 8.171 9.751 2.590 1.00 0.00 O ATOM 395 CB TYR A 29 9.520 7.135 3.979 1.00 0.00 C ATOM 396 CG TYR A 29 9.990 8.288 4.837 1.00 0.00 C ATOM 397 CD1 TYR A 29 9.081 9.090 5.516 1.00 0.00 C ATOM 398 CD2 TYR A 29 11.343 8.576 4.968 1.00 0.00 C ATOM 399 CE1 TYR A 29 9.506 10.145 6.300 1.00 0.00 C ATOM 400 CE2 TYR A 29 11.777 9.628 5.750 1.00 0.00 C ATOM 401 CZ TYR A 29 10.855 10.410 6.414 1.00 0.00 C ATOM 402 OH TYR A 29 11.282 11.459 7.195 1.00 0.00 O ATOM 0 H TYR A 29 10.417 9.116 2.038 1.00 0.00 H new ATOM 0 HA TYR A 29 8.804 6.664 2.009 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.665 6.660 4.460 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.311 6.387 3.925 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.024 8.885 5.429 1.00 0.00 H new ATOM 0 HD2 TYR A 29 12.068 7.966 4.449 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.786 10.759 6.821 1.00 0.00 H new ATOM 0 HE2 TYR A 29 12.833 9.837 5.841 1.00 0.00 H new ATOM 0 HH TYR A 29 12.143 11.787 6.861 1.00 0.00 H new ATOM 412 N TYR A 30 6.750 8.009 2.671 1.00 0.00 N ATOM 413 CA TYR A 30 5.556 8.845 2.720 1.00 0.00 C ATOM 414 C TYR A 30 5.028 8.956 4.147 1.00 0.00 C ATOM 415 O TYR A 30 4.746 7.950 4.798 1.00 0.00 O ATOM 416 CB TYR A 30 4.471 8.274 1.806 1.00 0.00 C ATOM 417 CG TYR A 30 4.998 7.768 0.482 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.503 8.645 -0.469 1.00 0.00 C ATOM 419 CD2 TYR A 30 4.992 6.411 0.184 1.00 0.00 C ATOM 420 CE1 TYR A 30 5.985 8.187 -1.679 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.474 5.943 -1.024 1.00 0.00 C ATOM 422 CZ TYR A 30 5.969 6.835 -1.952 1.00 0.00 C ATOM 423 OH TYR A 30 6.450 6.374 -3.156 1.00 0.00 O ATOM 0 H TYR A 30 6.564 7.006 2.689 1.00 0.00 H new ATOM 0 HA TYR A 30 5.826 9.842 2.373 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.966 7.458 2.322 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.723 9.044 1.619 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.519 9.704 -0.258 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.604 5.710 0.908 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.372 8.884 -2.408 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.463 4.885 -1.240 1.00 0.00 H new ATOM 0 HH TYR A 30 6.592 5.406 -3.102 1.00 0.00 H new ATOM 433 N VAL A 31 4.896 10.189 4.628 1.00 0.00 N ATOM 434 CA VAL A 31 4.401 10.434 5.977 1.00 0.00 C ATOM 435 C VAL A 31 2.949 10.898 5.953 1.00 0.00 C ATOM 436 O VAL A 31 2.555 11.696 5.101 1.00 0.00 O ATOM 437 CB VAL A 31 5.254 11.490 6.705 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.742 12.890 6.403 1.00 0.00 C ATOM 439 CG2 VAL A 31 5.262 11.227 8.203 1.00 0.00 C ATOM 0 H VAL A 31 5.125 11.033 4.103 1.00 0.00 H new ATOM 0 HA VAL A 31 4.469 9.489 6.516 1.00 0.00 H new ATOM 0 HB VAL A 31 6.279 11.418 6.342 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.357 13.623 6.926 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.794 13.073 5.330 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.708 12.979 6.737 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.869 11.982 8.702 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.242 11.271 8.586 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.680 10.239 8.397 1.00 0.00 H new ATOM 449 N ASP A 32 2.157 10.394 6.893 1.00 0.00 N ATOM 450 CA ASP A 32 0.747 10.758 6.981 1.00 0.00 C ATOM 451 C ASP A 32 0.525 11.815 8.059 1.00 0.00 C ATOM 452 O ASP A 32 0.540 11.512 9.252 1.00 0.00 O ATOM 453 CB ASP A 32 -0.103 9.523 7.278 1.00 0.00 C ATOM 454 CG ASP A 32 0.422 8.279 6.587 1.00 0.00 C ATOM 455 OD1 ASP A 32 1.215 8.420 5.633 1.00 0.00 O ATOM 456 OD2 ASP A 32 0.040 7.165 7.002 1.00 0.00 O ATOM 0 H ASP A 32 2.467 9.732 7.605 1.00 0.00 H new ATOM 0 HA ASP A 32 0.444 11.175 6.020 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.129 9.354 8.354 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.129 9.706 6.959 1.00 0.00 H new ATOM 461 N HIS A 33 0.321 13.057 7.630 1.00 0.00 N ATOM 462 CA HIS A 33 0.096 14.159 8.559 1.00 0.00 C ATOM 463 C HIS A 33 -1.216 13.974 9.314 1.00 0.00 C ATOM 464 O HIS A 33 -1.524 14.729 10.237 1.00 0.00 O ATOM 465 CB HIS A 33 0.083 15.491 7.809 1.00 0.00 C ATOM 466 CG HIS A 33 1.294 15.710 6.955 1.00 0.00 C ATOM 467 ND1 HIS A 33 1.308 16.563 5.872 1.00 0.00 N ATOM 468 CD2 HIS A 33 2.538 15.181 7.031 1.00 0.00 C ATOM 469 CE1 HIS A 33 2.506 16.549 5.318 1.00 0.00 C ATOM 470 NE2 HIS A 33 3.272 15.718 6.002 1.00 0.00 N ATOM 0 H HIS A 33 0.307 13.325 6.646 1.00 0.00 H new ATOM 0 HA HIS A 33 0.912 14.165 9.281 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.807 15.536 7.181 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.006 16.304 8.531 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.888 14.469 7.764 1.00 0.00 H new ATOM 0 HE1 HIS A 33 2.809 17.120 4.453 1.00 0.00 H new ATOM 0 HE2 HIS A 33 4.250 15.509 5.799 1.00 0.00 H new ATOM 478 N ILE A 34 -1.985 12.966 8.917 1.00 0.00 N ATOM 479 CA ILE A 34 -3.264 12.683 9.556 1.00 0.00 C ATOM 480 C ILE A 34 -3.222 11.354 10.304 1.00 0.00 C ATOM 481 O ILE A 34 -3.581 11.280 11.478 1.00 0.00 O ATOM 482 CB ILE A 34 -4.411 12.645 8.530 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.520 13.988 7.804 1.00 0.00 C ATOM 484 CG2 ILE A 34 -5.724 12.299 9.216 1.00 0.00 C ATOM 485 CD1 ILE A 34 -3.508 14.158 6.694 1.00 0.00 C ATOM 0 H ILE A 34 -1.744 12.331 8.156 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.448 13.491 10.264 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.194 11.872 7.793 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.523 14.087 7.389 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.393 14.794 8.527 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.525 12.276 8.477 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.640 11.321 9.691 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.949 13.051 9.972 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.644 15.132 6.224 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.501 14.091 7.106 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.648 13.373 5.950 1.00 0.00 H new ATOM 497 N ASN A 35 -2.779 10.307 9.615 1.00 0.00 N ATOM 498 CA ASN A 35 -2.689 8.981 10.214 1.00 0.00 C ATOM 499 C ASN A 35 -1.455 8.869 11.105 1.00 0.00 C ATOM 500 O ASN A 35 -1.408 8.045 12.018 1.00 0.00 O ATOM 501 CB ASN A 35 -2.644 7.908 9.124 1.00 0.00 C ATOM 502 CG ASN A 35 -4.026 7.416 8.740 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.518 6.427 9.284 1.00 0.00 O ATOM 504 ND2 ASN A 35 -4.658 8.105 7.798 1.00 0.00 N ATOM 0 H ASN A 35 -2.477 10.352 8.642 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.575 8.827 10.830 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.147 8.311 8.242 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.045 7.066 9.471 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.590 7.821 7.497 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.211 8.919 7.375 1.00 0.00 H new ATOM 511 N ARG A 36 -0.458 9.705 10.832 1.00 0.00 N ATOM 512 CA ARG A 36 0.777 9.700 11.608 1.00 0.00 C ATOM 513 C ARG A 36 1.536 8.390 11.413 1.00 0.00 C ATOM 514 O ARG A 36 2.119 7.852 12.354 1.00 0.00 O ATOM 515 CB ARG A 36 0.472 9.909 13.092 1.00 0.00 C ATOM 516 CG ARG A 36 -0.374 11.140 13.373 1.00 0.00 C ATOM 517 CD ARG A 36 0.446 12.416 13.262 1.00 0.00 C ATOM 518 NE ARG A 36 1.114 12.749 14.517 1.00 0.00 N ATOM 519 CZ ARG A 36 2.127 13.603 14.607 1.00 0.00 C ATOM 520 NH1 ARG A 36 2.587 14.207 13.520 1.00 0.00 N ATOM 521 NH2 ARG A 36 2.683 13.854 15.786 1.00 0.00 N ATOM 0 H ARG A 36 -0.481 10.394 10.080 1.00 0.00 H new ATOM 0 HA ARG A 36 1.403 10.519 11.254 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.044 9.029 13.476 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.411 9.992 13.639 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.207 11.179 12.671 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.803 11.068 14.372 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.191 12.301 12.475 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.204 13.240 12.968 1.00 0.00 H new ATOM 0 HE ARG A 36 0.784 12.301 15.372 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.163 14.016 12.612 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.365 14.863 13.592 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.332 13.391 16.624 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.461 14.510 15.854 1.00 0.00 H new ATOM 535 N LYS A 37 1.524 7.883 10.185 1.00 0.00 N ATOM 536 CA LYS A 37 2.211 6.637 9.865 1.00 0.00 C ATOM 537 C LYS A 37 3.167 6.829 8.692 1.00 0.00 C ATOM 538 O LYS A 37 2.947 7.682 7.831 1.00 0.00 O ATOM 539 CB LYS A 37 1.196 5.541 9.534 1.00 0.00 C ATOM 540 CG LYS A 37 0.139 5.346 10.608 1.00 0.00 C ATOM 541 CD LYS A 37 -0.796 4.198 10.269 1.00 0.00 C ATOM 542 CE LYS A 37 -1.984 4.672 9.446 1.00 0.00 C ATOM 543 NZ LYS A 37 -2.747 3.532 8.866 1.00 0.00 N ATOM 0 H LYS A 37 1.046 8.316 9.395 1.00 0.00 H new ATOM 0 HA LYS A 37 2.790 6.336 10.738 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.704 5.785 8.592 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.726 4.601 9.382 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.623 5.151 11.565 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.437 6.264 10.723 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.250 3.434 9.716 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.151 3.733 11.189 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.645 5.270 10.073 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.634 5.321 8.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.548 3.897 8.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.123 2.976 8.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.103 2.927 9.633 1.00 0.00 H new ATOM 557 N THR A 38 4.230 6.031 8.663 1.00 0.00 N ATOM 558 CA THR A 38 5.219 6.113 7.597 1.00 0.00 C ATOM 559 C THR A 38 5.730 4.729 7.212 1.00 0.00 C ATOM 560 O THR A 38 6.159 3.956 8.069 1.00 0.00 O ATOM 561 CB THR A 38 6.415 6.993 8.006 1.00 0.00 C ATOM 562 OG1 THR A 38 6.913 6.581 9.283 1.00 0.00 O ATOM 563 CG2 THR A 38 6.013 8.460 8.062 1.00 0.00 C ATOM 0 H THR A 38 4.427 5.320 9.367 1.00 0.00 H new ATOM 0 HA THR A 38 4.721 6.565 6.739 1.00 0.00 H new ATOM 0 HB THR A 38 7.198 6.875 7.256 1.00 0.00 H new ATOM 0 HG1 THR A 38 6.867 5.605 9.353 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.874 9.062 8.353 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.662 8.779 7.081 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.215 8.591 8.793 1.00 0.00 H new ATOM 571 N GLN A 39 5.681 4.423 5.920 1.00 0.00 N ATOM 572 CA GLN A 39 6.139 3.131 5.424 1.00 0.00 C ATOM 573 C GLN A 39 6.702 3.258 4.012 1.00 0.00 C ATOM 574 O GLN A 39 6.381 4.201 3.288 1.00 0.00 O ATOM 575 CB GLN A 39 4.992 2.119 5.439 1.00 0.00 C ATOM 576 CG GLN A 39 3.731 2.619 4.755 1.00 0.00 C ATOM 577 CD GLN A 39 2.660 1.551 4.652 1.00 0.00 C ATOM 578 OE1 GLN A 39 2.451 0.774 5.584 1.00 0.00 O ATOM 579 NE2 GLN A 39 1.974 1.507 3.515 1.00 0.00 N ATOM 0 H GLN A 39 5.329 5.052 5.198 1.00 0.00 H new ATOM 0 HA GLN A 39 6.933 2.779 6.082 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.321 1.202 4.950 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.758 1.863 6.472 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.336 3.472 5.307 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.981 2.975 3.756 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.181 2.171 2.769 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.241 0.809 3.389 1.00 0.00 H new ATOM 588 N TYR A 40 7.542 2.304 3.626 1.00 0.00 N ATOM 589 CA TYR A 40 8.151 2.311 2.302 1.00 0.00 C ATOM 590 C TYR A 40 7.121 1.977 1.227 1.00 0.00 C ATOM 591 O TYR A 40 7.017 2.671 0.216 1.00 0.00 O ATOM 592 CB TYR A 40 9.308 1.312 2.244 1.00 0.00 C ATOM 593 CG TYR A 40 10.645 1.911 2.618 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.800 2.629 3.798 1.00 0.00 C ATOM 595 CD2 TYR A 40 11.752 1.760 1.793 1.00 0.00 C ATOM 596 CE1 TYR A 40 12.020 3.179 4.144 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.975 2.305 2.131 1.00 0.00 C ATOM 598 CZ TYR A 40 13.104 3.014 3.308 1.00 0.00 C ATOM 599 OH TYR A 40 14.320 3.559 3.648 1.00 0.00 O ATOM 0 H TYR A 40 7.817 1.516 4.212 1.00 0.00 H new ATOM 0 HA TYR A 40 8.536 3.313 2.112 1.00 0.00 H new ATOM 0 HB2 TYR A 40 9.092 0.480 2.914 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.372 0.902 1.236 1.00 0.00 H new ATOM 0 HD1 TYR A 40 9.953 2.759 4.455 1.00 0.00 H new ATOM 0 HD2 TYR A 40 11.655 1.207 0.871 1.00 0.00 H new ATOM 0 HE1 TYR A 40 12.124 3.735 5.064 1.00 0.00 H new ATOM 0 HE2 TYR A 40 13.826 2.177 1.478 1.00 0.00 H new ATOM 0 HH TYR A 40 14.179 4.419 4.096 1.00 0.00 H new ATOM 609 N GLU A 41 6.363 0.909 1.454 1.00 0.00 N ATOM 610 CA GLU A 41 5.342 0.482 0.505 1.00 0.00 C ATOM 611 C GLU A 41 4.335 1.601 0.249 1.00 0.00 C ATOM 612 O GLU A 41 3.637 2.042 1.161 1.00 0.00 O ATOM 613 CB GLU A 41 4.618 -0.761 1.026 1.00 0.00 C ATOM 614 CG GLU A 41 3.521 -1.260 0.100 1.00 0.00 C ATOM 615 CD GLU A 41 3.177 -2.718 0.335 1.00 0.00 C ATOM 616 OE1 GLU A 41 3.123 -3.133 1.512 1.00 0.00 O ATOM 617 OE2 GLU A 41 2.962 -3.444 -0.658 1.00 0.00 O ATOM 0 H GLU A 41 6.437 0.324 2.286 1.00 0.00 H new ATOM 0 HA GLU A 41 5.836 0.238 -0.436 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.346 -1.559 1.176 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.185 -0.537 2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.627 -0.652 0.241 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.836 -1.127 -0.935 1.00 0.00 H new ATOM 624 N ASN A 42 4.268 2.054 -0.998 1.00 0.00 N ATOM 625 CA ASN A 42 3.349 3.122 -1.375 1.00 0.00 C ATOM 626 C ASN A 42 1.903 2.712 -1.112 1.00 0.00 C ATOM 627 O ASN A 42 1.502 1.572 -1.349 1.00 0.00 O ATOM 628 CB ASN A 42 3.529 3.481 -2.851 1.00 0.00 C ATOM 629 CG ASN A 42 3.054 4.887 -3.166 1.00 0.00 C ATOM 630 OD1 ASN A 42 1.827 4.999 -3.661 1.00 0.00 O flip ATOM 631 ND2 ASN A 42 3.782 5.859 -2.966 1.00 0.00 N flip ATOM 0 H ASN A 42 4.839 1.699 -1.765 1.00 0.00 H new ATOM 0 HA ASN A 42 3.577 3.996 -0.766 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.581 3.387 -3.119 1.00 0.00 H new ATOM 0 HB3 ASN A 42 2.979 2.768 -3.465 1.00 0.00 H new ATOM 0 HD21 ASN A 42 4.718 5.725 -2.584 1.00 0.00 H new ATOM 0 HD22 ASN A 42 3.449 6.799 -3.182 1.00 0.00 H new ATOM 638 N PRO A 43 1.100 3.663 -0.612 1.00 0.00 N ATOM 639 CA PRO A 43 -0.314 3.426 -0.308 1.00 0.00 C ATOM 640 C PRO A 43 -1.155 3.240 -1.567 1.00 0.00 C ATOM 641 O PRO A 43 -2.010 2.357 -1.629 1.00 0.00 O ATOM 642 CB PRO A 43 -0.736 4.696 0.434 1.00 0.00 C ATOM 643 CG PRO A 43 0.207 5.746 -0.047 1.00 0.00 C ATOM 644 CD PRO A 43 1.511 5.044 -0.306 1.00 0.00 C ATOM 0 HA PRO A 43 -0.459 2.512 0.268 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.770 4.960 0.211 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.666 4.566 1.514 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.167 6.221 -0.954 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.328 6.532 0.698 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.052 5.496 -1.137 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.169 5.085 0.562 1.00 0.00 H new ATOM 652 N VAL A 44 -0.905 4.078 -2.568 1.00 0.00 N ATOM 653 CA VAL A 44 -1.638 4.005 -3.827 1.00 0.00 C ATOM 654 C VAL A 44 -1.572 2.602 -4.420 1.00 0.00 C ATOM 655 O VAL A 44 -2.542 2.117 -5.004 1.00 0.00 O ATOM 656 CB VAL A 44 -1.090 5.012 -4.855 1.00 0.00 C ATOM 657 CG1 VAL A 44 -1.774 4.827 -6.201 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.264 6.436 -4.350 1.00 0.00 C ATOM 0 H VAL A 44 -0.201 4.815 -2.532 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.676 4.254 -3.604 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.024 4.826 -4.988 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.374 5.547 -6.915 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.592 3.816 -6.565 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.847 4.985 -6.089 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.871 7.135 -5.089 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.323 6.637 -4.187 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.723 6.558 -3.412 1.00 0.00 H new ATOM 668 N LEU A 45 -0.423 1.954 -4.267 1.00 0.00 N ATOM 669 CA LEU A 45 -0.229 0.605 -4.788 1.00 0.00 C ATOM 670 C LEU A 45 -1.003 -0.414 -3.959 1.00 0.00 C ATOM 671 O LEU A 45 -1.692 -1.276 -4.504 1.00 0.00 O ATOM 672 CB LEU A 45 1.259 0.249 -4.796 1.00 0.00 C ATOM 673 CG LEU A 45 2.182 1.242 -5.503 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.639 0.924 -5.202 1.00 0.00 C ATOM 675 CD2 LEU A 45 1.931 1.228 -7.004 1.00 0.00 C ATOM 0 H LEU A 45 0.389 2.341 -3.786 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.608 0.578 -5.810 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.593 0.145 -3.764 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.376 -0.726 -5.269 1.00 0.00 H new ATOM 0 HG LEU A 45 1.964 2.242 -5.127 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.281 1.641 -5.714 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.810 0.986 -4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.871 -0.083 -5.549 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.597 1.941 -7.491 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.121 0.229 -7.395 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.896 1.505 -7.202 1.00 0.00 H new ATOM 687 N GLU A 46 -0.885 -0.308 -2.639 1.00 0.00 N ATOM 688 CA GLU A 46 -1.576 -1.221 -1.736 1.00 0.00 C ATOM 689 C GLU A 46 -3.083 -1.187 -1.974 1.00 0.00 C ATOM 690 O GLU A 46 -3.683 -2.189 -2.361 1.00 0.00 O ATOM 691 CB GLU A 46 -1.271 -0.861 -0.280 1.00 0.00 C ATOM 692 CG GLU A 46 -2.127 -1.613 0.725 1.00 0.00 C ATOM 693 CD GLU A 46 -1.553 -2.971 1.080 1.00 0.00 C ATOM 694 OE1 GLU A 46 -0.607 -3.021 1.894 1.00 0.00 O ATOM 695 OE2 GLU A 46 -2.048 -3.984 0.543 1.00 0.00 O ATOM 0 H GLU A 46 -0.318 0.400 -2.172 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.217 -2.230 -1.937 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.220 -1.067 -0.076 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.418 0.210 -0.141 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.225 -1.016 1.632 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.130 -1.742 0.318 1.00 0.00 H new ATOM 702 N ALA A 47 -3.687 -0.027 -1.740 1.00 0.00 N ATOM 703 CA ALA A 47 -5.122 0.139 -1.931 1.00 0.00 C ATOM 704 C ALA A 47 -5.556 -0.364 -3.303 1.00 0.00 C ATOM 705 O ALA A 47 -6.429 -1.225 -3.413 1.00 0.00 O ATOM 706 CB ALA A 47 -5.513 1.599 -1.754 1.00 0.00 C ATOM 0 H ALA A 47 -3.205 0.812 -1.418 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.635 -0.457 -1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.588 1.708 -1.900 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.248 1.927 -0.749 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -4.984 2.209 -2.486 1.00 0.00 H new ATOM 712 N LYS A 48 -4.941 0.178 -4.349 1.00 0.00 N ATOM 713 CA LYS A 48 -5.262 -0.216 -5.715 1.00 0.00 C ATOM 714 C LYS A 48 -4.982 -1.699 -5.934 1.00 0.00 C ATOM 715 O LYS A 48 -5.438 -2.289 -6.914 1.00 0.00 O ATOM 716 CB LYS A 48 -4.454 0.619 -6.712 1.00 0.00 C ATOM 717 CG LYS A 48 -3.114 0.002 -7.076 1.00 0.00 C ATOM 718 CD LYS A 48 -2.342 0.880 -8.047 1.00 0.00 C ATOM 719 CE LYS A 48 -2.956 0.846 -9.438 1.00 0.00 C ATOM 720 NZ LYS A 48 -2.536 -0.363 -10.200 1.00 0.00 N ATOM 0 H LYS A 48 -4.217 0.892 -4.276 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.325 -0.037 -5.878 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.041 0.754 -7.620 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.286 1.610 -6.291 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.524 -0.149 -6.172 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.273 -0.981 -7.520 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.328 1.906 -7.679 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.306 0.545 -8.097 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.043 0.864 -9.356 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.663 1.741 -9.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.975 -0.349 -11.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.501 -0.368 -10.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.838 -1.217 -9.690 1.00 0.00 H new ATOM 734 N ARG A 49 -4.231 -2.297 -5.015 1.00 0.00 N ATOM 735 CA ARG A 49 -3.892 -3.712 -5.107 1.00 0.00 C ATOM 736 C ARG A 49 -4.918 -4.567 -4.370 1.00 0.00 C ATOM 737 O ARG A 49 -5.258 -5.665 -4.809 1.00 0.00 O ATOM 738 CB ARG A 49 -2.496 -3.962 -4.533 1.00 0.00 C ATOM 739 CG ARG A 49 -2.075 -5.422 -4.570 1.00 0.00 C ATOM 740 CD ARG A 49 -0.563 -5.568 -4.485 1.00 0.00 C ATOM 741 NE ARG A 49 -0.105 -6.844 -5.028 1.00 0.00 N ATOM 742 CZ ARG A 49 -0.098 -7.977 -4.335 1.00 0.00 C ATOM 743 NH1 ARG A 49 -0.521 -7.992 -3.079 1.00 0.00 N ATOM 744 NH2 ARG A 49 0.334 -9.098 -4.899 1.00 0.00 N ATOM 0 H ARG A 49 -3.846 -1.823 -4.198 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.900 -3.994 -6.160 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.771 -3.369 -5.091 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.468 -3.611 -3.502 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.540 -5.957 -3.742 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.435 -5.882 -5.490 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.089 -4.751 -5.029 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.248 -5.483 -3.445 1.00 0.00 H new ATOM 0 HE ARG A 49 0.228 -6.866 -5.992 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -0.853 -7.132 -2.642 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -0.515 -8.864 -2.549 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.661 -9.090 -5.865 1.00 0.00 H new ATOM 0 HH22 ARG A 49 0.339 -9.968 -4.366 1.00 0.00 H new ATOM 758 N LYS A 50 -5.407 -4.056 -3.245 1.00 0.00 N ATOM 759 CA LYS A 50 -6.395 -4.770 -2.445 1.00 0.00 C ATOM 760 C LYS A 50 -7.811 -4.373 -2.848 1.00 0.00 C ATOM 761 O LYS A 50 -8.788 -4.959 -2.380 1.00 0.00 O ATOM 762 CB LYS A 50 -6.178 -4.487 -0.957 1.00 0.00 C ATOM 763 CG LYS A 50 -6.257 -3.013 -0.601 1.00 0.00 C ATOM 764 CD LYS A 50 -6.137 -2.794 0.898 1.00 0.00 C ATOM 765 CE LYS A 50 -7.498 -2.821 1.577 1.00 0.00 C ATOM 766 NZ LYS A 50 -8.087 -4.189 1.583 1.00 0.00 N ATOM 0 H LYS A 50 -5.135 -3.149 -2.866 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.270 -5.837 -2.627 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.924 -5.032 -0.379 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.202 -4.872 -0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.462 -2.471 -1.114 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.203 -2.602 -0.955 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.499 -3.565 1.329 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.653 -1.836 1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.400 -2.463 2.602 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.174 -2.137 1.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.731 -4.286 2.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.615 -4.343 0.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.326 -4.894 1.659 1.00 0.00 H new