USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 280 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 10 ASN : amide:sc=-0.00328 K(o=-0.0033,f=-1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.904 K(o=-0.9,f=-1.6!) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= -2.26! C(o=-2.3!,f=-1.8!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -88:sc= -0.74! USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -0.327 F(o=-0.91,f=-0.33) USER MOD Single : A 39 HIS :FLIP no HD1:sc= -5.24! C(o=-7.9!,f=-5.2!) USER MOD Single : A 42 GLN : amide:sc= -6.16! C(o=-6.2!,f=-6.2!) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N CYS A 6 -4.947 -8.168 -3.985 1.00 0.00 N ATOM 75 CA CYS A 6 -5.929 -7.666 -2.983 1.00 0.00 C ATOM 76 C CYS A 6 -7.350 -7.776 -3.543 1.00 0.00 C ATOM 77 O CYS A 6 -8.318 -7.758 -2.809 1.00 0.00 O ATOM 78 CB CYS A 6 -5.621 -6.204 -2.657 1.00 0.00 C ATOM 79 SG CYS A 6 -6.127 -5.847 -0.960 1.00 0.00 S ATOM 0 HA CYS A 6 -5.855 -8.267 -2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.555 -6.010 -2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.146 -5.547 -3.350 1.00 0.00 H new ATOM 84 N PHE A 7 -7.484 -7.890 -4.836 1.00 0.00 N ATOM 85 CA PHE A 7 -8.844 -8.001 -5.438 1.00 0.00 C ATOM 86 C PHE A 7 -9.730 -6.871 -4.909 1.00 0.00 C ATOM 87 O PHE A 7 -10.942 -6.966 -4.912 1.00 0.00 O ATOM 88 CB PHE A 7 -9.462 -9.353 -5.067 1.00 0.00 C ATOM 89 CG PHE A 7 -10.781 -9.539 -5.790 1.00 0.00 C ATOM 90 CD1 PHE A 7 -11.153 -8.672 -6.829 1.00 0.00 C ATOM 91 CD2 PHE A 7 -11.636 -10.584 -5.416 1.00 0.00 C ATOM 92 CE1 PHE A 7 -12.372 -8.854 -7.492 1.00 0.00 C ATOM 93 CE2 PHE A 7 -12.855 -10.764 -6.080 1.00 0.00 C ATOM 94 CZ PHE A 7 -13.223 -9.899 -7.117 1.00 0.00 C ATOM 0 H PHE A 7 -6.711 -7.911 -5.502 1.00 0.00 H new ATOM 0 HA PHE A 7 -8.767 -7.925 -6.523 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.777 -10.159 -5.330 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.618 -9.407 -3.990 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -10.498 -7.863 -7.117 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -11.354 -11.251 -4.615 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -12.656 -8.188 -8.293 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -13.512 -11.571 -5.792 1.00 0.00 H new ATOM 0 HZ PHE A 7 -14.164 -10.038 -7.628 1.00 0.00 H new ATOM 104 N ARG A 8 -9.136 -5.802 -4.456 1.00 0.00 N ATOM 105 CA ARG A 8 -9.941 -4.665 -3.930 1.00 0.00 C ATOM 106 C ARG A 8 -9.280 -3.347 -4.339 1.00 0.00 C ATOM 107 O ARG A 8 -9.939 -2.405 -4.731 1.00 0.00 O ATOM 108 CB ARG A 8 -10.008 -4.749 -2.403 1.00 0.00 C ATOM 109 CG ARG A 8 -11.270 -5.508 -1.988 1.00 0.00 C ATOM 110 CD ARG A 8 -10.927 -6.504 -0.879 1.00 0.00 C ATOM 111 NE ARG A 8 -12.075 -7.431 -0.663 1.00 0.00 N ATOM 112 CZ ARG A 8 -13.301 -6.990 -0.755 1.00 0.00 C ATOM 113 NH1 ARG A 8 -13.825 -6.311 0.228 1.00 0.00 N ATOM 114 NH2 ARG A 8 -14.003 -7.230 -1.829 1.00 0.00 N ATOM 0 H ARG A 8 -8.125 -5.667 -4.427 1.00 0.00 H new ATOM 0 HA ARG A 8 -10.950 -4.712 -4.340 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.123 -5.255 -2.017 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.015 -3.747 -1.973 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -12.030 -4.808 -1.640 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.689 -6.033 -2.846 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.036 -7.070 -1.149 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.699 -5.971 0.044 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.902 -8.412 -0.443 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.277 -6.125 1.068 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.782 -5.966 0.156 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.594 -7.762 -2.597 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.960 -6.885 -1.900 1.00 0.00 H new ATOM 128 N ALA A 9 -7.980 -3.275 -4.249 1.00 0.00 N ATOM 129 CA ALA A 9 -7.271 -2.022 -4.632 1.00 0.00 C ATOM 130 C ALA A 9 -5.883 -2.371 -5.172 1.00 0.00 C ATOM 131 O ALA A 9 -5.623 -3.490 -5.569 1.00 0.00 O ATOM 132 CB ALA A 9 -7.130 -1.121 -3.403 1.00 0.00 C ATOM 0 H ALA A 9 -7.377 -4.032 -3.926 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.840 -1.500 -5.401 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.611 -0.204 -3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.119 -0.875 -3.017 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.559 -1.641 -2.634 1.00 0.00 H new ATOM 138 N ASN A 10 -4.986 -1.423 -5.187 1.00 0.00 N ATOM 139 CA ASN A 10 -3.615 -1.703 -5.698 1.00 0.00 C ATOM 140 C ASN A 10 -2.650 -1.824 -4.518 1.00 0.00 C ATOM 141 O ASN A 10 -1.891 -0.920 -4.230 1.00 0.00 O ATOM 142 CB ASN A 10 -3.164 -0.560 -6.611 1.00 0.00 C ATOM 143 CG ASN A 10 -4.078 -0.491 -7.834 1.00 0.00 C ATOM 144 OD1 ASN A 10 -4.537 -1.505 -8.321 1.00 0.00 O ATOM 145 ND2 ASN A 10 -4.366 0.670 -8.355 1.00 0.00 N ATOM 0 H ASN A 10 -5.144 -0.467 -4.868 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.621 -2.635 -6.263 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.193 0.385 -6.069 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.132 -0.717 -6.924 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -4.976 0.726 -9.171 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.981 1.522 -7.947 1.00 0.00 H new ATOM 152 N CYS A 11 -2.674 -2.933 -3.831 1.00 0.00 N ATOM 153 CA CYS A 11 -1.759 -3.108 -2.670 1.00 0.00 C ATOM 154 C CYS A 11 -0.461 -3.766 -3.139 1.00 0.00 C ATOM 155 O CYS A 11 -0.405 -4.363 -4.196 1.00 0.00 O ATOM 156 CB CYS A 11 -2.435 -3.991 -1.620 1.00 0.00 C ATOM 157 SG CYS A 11 -4.134 -3.421 -1.358 1.00 0.00 S ATOM 0 H CYS A 11 -3.288 -3.725 -4.024 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.532 -2.136 -2.233 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.435 -5.030 -1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.878 -3.953 -0.684 1.00 0.00 H new ATOM 162 N GLU A 12 0.585 -3.660 -2.367 1.00 0.00 N ATOM 163 CA GLU A 12 1.878 -4.277 -2.779 1.00 0.00 C ATOM 164 C GLU A 12 2.307 -5.322 -1.748 1.00 0.00 C ATOM 165 O GLU A 12 3.435 -5.773 -1.743 1.00 0.00 O ATOM 166 CB GLU A 12 2.951 -3.190 -2.877 1.00 0.00 C ATOM 167 CG GLU A 12 3.743 -3.370 -4.175 1.00 0.00 C ATOM 168 CD GLU A 12 5.176 -3.791 -3.844 1.00 0.00 C ATOM 169 OE1 GLU A 12 5.339 -4.816 -3.201 1.00 0.00 O ATOM 170 OE2 GLU A 12 6.087 -3.083 -4.241 1.00 0.00 O ATOM 0 H GLU A 12 0.601 -3.174 -1.470 1.00 0.00 H new ATOM 0 HA GLU A 12 1.753 -4.759 -3.749 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.488 -2.204 -2.855 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.621 -3.247 -2.019 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.267 -4.124 -4.802 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.748 -2.439 -4.743 1.00 0.00 H new ATOM 177 N TYR A 13 1.421 -5.715 -0.873 1.00 0.00 N ATOM 178 CA TYR A 13 1.794 -6.733 0.149 1.00 0.00 C ATOM 179 C TYR A 13 0.607 -6.991 1.081 1.00 0.00 C ATOM 180 O TYR A 13 -0.130 -7.943 0.911 1.00 0.00 O ATOM 181 CB TYR A 13 2.985 -6.220 0.963 1.00 0.00 C ATOM 182 CG TYR A 13 3.357 -7.240 2.012 1.00 0.00 C ATOM 183 CD1 TYR A 13 4.271 -8.257 1.707 1.00 0.00 C ATOM 184 CD2 TYR A 13 2.789 -7.168 3.289 1.00 0.00 C ATOM 185 CE1 TYR A 13 4.616 -9.201 2.679 1.00 0.00 C ATOM 186 CE2 TYR A 13 3.135 -8.113 4.262 1.00 0.00 C ATOM 187 CZ TYR A 13 4.048 -9.130 3.957 1.00 0.00 C ATOM 188 OH TYR A 13 4.388 -10.063 4.916 1.00 0.00 O ATOM 0 H TYR A 13 0.460 -5.377 -0.822 1.00 0.00 H new ATOM 0 HA TYR A 13 2.065 -7.664 -0.349 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.834 -6.033 0.306 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.733 -5.271 1.437 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.709 -8.312 0.721 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.084 -6.384 3.524 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.321 -9.985 2.444 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.698 -8.058 5.248 1.00 0.00 H new ATOM 0 HH TYR A 13 3.905 -9.869 5.747 1.00 0.00 H new ATOM 198 N GLN A 14 0.415 -6.156 2.065 1.00 0.00 N ATOM 199 CA GLN A 14 -0.724 -6.361 3.004 1.00 0.00 C ATOM 200 C GLN A 14 -2.001 -5.785 2.389 1.00 0.00 C ATOM 201 O GLN A 14 -2.046 -5.461 1.220 1.00 0.00 O ATOM 202 CB GLN A 14 -0.430 -5.650 4.325 1.00 0.00 C ATOM 203 CG GLN A 14 -0.150 -6.691 5.412 1.00 0.00 C ATOM 204 CD GLN A 14 -1.382 -7.577 5.599 1.00 0.00 C ATOM 205 OE1 GLN A 14 -1.489 -8.627 4.996 1.00 0.00 O ATOM 206 NE2 GLN A 14 -2.327 -7.197 6.416 1.00 0.00 N ATOM 0 H GLN A 14 0.997 -5.341 2.259 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.857 -7.427 3.187 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.428 -4.988 4.211 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.277 -5.027 4.612 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.710 -7.300 5.134 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.100 -6.195 6.350 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.239 -6.316 6.923 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.153 -7.781 6.547 1.00 0.00 H new ATOM 215 N CYS A 15 -3.041 -5.655 3.168 1.00 0.00 N ATOM 216 CA CYS A 15 -4.309 -5.100 2.620 1.00 0.00 C ATOM 217 C CYS A 15 -5.203 -4.615 3.763 1.00 0.00 C ATOM 218 O CYS A 15 -5.997 -5.359 4.304 1.00 0.00 O ATOM 219 CB CYS A 15 -5.042 -6.184 1.827 1.00 0.00 C ATOM 220 SG CYS A 15 -4.456 -6.180 0.119 1.00 0.00 S ATOM 0 H CYS A 15 -3.066 -5.908 4.156 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.077 -4.261 1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.869 -7.160 2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.117 -6.006 1.854 1.00 0.00 H new ATOM 225 N GLN A 16 -5.088 -3.367 4.123 1.00 0.00 N ATOM 226 CA GLN A 16 -5.936 -2.819 5.216 1.00 0.00 C ATOM 227 C GLN A 16 -6.929 -1.826 4.609 1.00 0.00 C ATOM 228 O GLN A 16 -6.741 -0.630 4.689 1.00 0.00 O ATOM 229 CB GLN A 16 -5.056 -2.103 6.243 1.00 0.00 C ATOM 230 CG GLN A 16 -4.010 -3.079 6.787 1.00 0.00 C ATOM 231 CD GLN A 16 -4.144 -3.178 8.308 1.00 0.00 C ATOM 232 OE1 GLN A 16 -4.979 -3.904 8.810 1.00 0.00 O ATOM 233 NE2 GLN A 16 -3.350 -2.474 9.068 1.00 0.00 N ATOM 0 H GLN A 16 -4.439 -2.700 3.704 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.472 -3.628 5.713 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.565 -1.246 5.782 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.669 -1.719 7.058 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.145 -4.062 6.335 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.009 -2.740 6.521 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.649 -1.864 8.647 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.431 -2.533 10.083 1.00 0.00 H new ATOM 242 N PRO A 17 -7.950 -2.371 4.007 1.00 0.00 N ATOM 243 CA PRO A 17 -8.970 -1.511 3.369 1.00 0.00 C ATOM 244 C PRO A 17 -9.320 -0.326 4.273 1.00 0.00 C ATOM 245 O PRO A 17 -8.897 -0.259 5.407 1.00 0.00 O ATOM 246 CB PRO A 17 -10.199 -2.405 3.169 1.00 0.00 C ATOM 247 CG PRO A 17 -9.857 -3.801 3.734 1.00 0.00 C ATOM 248 CD PRO A 17 -8.416 -3.750 4.256 1.00 0.00 C ATOM 0 HA PRO A 17 -8.610 -1.098 2.427 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -11.065 -1.986 3.682 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -10.456 -2.472 2.112 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -10.545 -4.069 4.536 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -9.957 -4.562 2.960 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.375 -3.991 5.318 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.787 -4.475 3.740 1.00 0.00 H new ATOM 256 N LEU A 18 -10.089 0.600 3.756 1.00 0.00 N ATOM 257 CA LEU A 18 -10.503 1.809 4.534 1.00 0.00 C ATOM 258 C LEU A 18 -9.513 2.942 4.278 1.00 0.00 C ATOM 259 O LEU A 18 -8.553 3.126 5.000 1.00 0.00 O ATOM 260 CB LEU A 18 -10.561 1.516 6.033 1.00 0.00 C ATOM 261 CG LEU A 18 -11.372 0.242 6.282 1.00 0.00 C ATOM 262 CD1 LEU A 18 -10.762 -0.538 7.449 1.00 0.00 C ATOM 263 CD2 LEU A 18 -12.816 0.620 6.628 1.00 0.00 C ATOM 0 H LEU A 18 -10.456 0.567 2.805 1.00 0.00 H new ATOM 0 HA LEU A 18 -11.501 2.098 4.205 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.552 1.399 6.429 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.015 2.356 6.560 1.00 0.00 H new ATOM 0 HG LEU A 18 -11.357 -0.377 5.385 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.342 -1.444 7.624 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.733 -0.806 7.209 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.776 0.080 8.347 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -13.396 -0.285 6.806 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -12.825 1.239 7.525 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -13.255 1.176 5.799 1.00 0.00 H new ATOM 275 N ASN A 19 -9.751 3.704 3.252 1.00 0.00 N ATOM 276 CA ASN A 19 -8.848 4.837 2.921 1.00 0.00 C ATOM 277 C ASN A 19 -9.704 6.035 2.506 1.00 0.00 C ATOM 278 O ASN A 19 -10.900 5.910 2.328 1.00 0.00 O ATOM 279 CB ASN A 19 -7.928 4.425 1.767 1.00 0.00 C ATOM 280 CG ASN A 19 -7.116 5.629 1.293 1.00 0.00 C ATOM 281 OD1 ASN A 19 -6.171 6.035 1.941 1.00 0.00 O ATOM 282 ND2 ASN A 19 -7.449 6.223 0.182 1.00 0.00 N ATOM 0 H ASN A 19 -10.543 3.589 2.620 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.238 5.104 3.784 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.258 3.629 2.091 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.520 4.028 0.943 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.917 7.029 -0.145 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.242 5.882 -0.361 1.00 0.00 H new ATOM 289 N GLN A 20 -9.113 7.192 2.361 1.00 0.00 N ATOM 290 CA GLN A 20 -9.900 8.397 1.965 1.00 0.00 C ATOM 291 C GLN A 20 -10.968 8.013 0.939 1.00 0.00 C ATOM 292 O GLN A 20 -12.017 8.622 0.865 1.00 0.00 O ATOM 293 CB GLN A 20 -8.963 9.443 1.360 1.00 0.00 C ATOM 294 CG GLN A 20 -8.270 10.217 2.482 1.00 0.00 C ATOM 295 CD GLN A 20 -8.362 11.718 2.199 1.00 0.00 C ATOM 296 OE1 GLN A 20 -9.240 12.390 2.701 1.00 0.00 O ATOM 297 NE2 GLN A 20 -7.485 12.275 1.409 1.00 0.00 N ATOM 0 H GLN A 20 -8.116 7.355 2.500 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.387 8.810 2.848 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.221 8.958 0.726 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.526 10.127 0.726 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.738 9.987 3.439 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.226 9.913 2.556 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.747 11.711 0.987 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.537 13.275 1.213 1.00 0.00 H new ATOM 306 N THR A 21 -10.717 7.004 0.154 1.00 0.00 N ATOM 307 CA THR A 21 -11.728 6.582 -0.856 1.00 0.00 C ATOM 308 C THR A 21 -11.113 5.553 -1.805 1.00 0.00 C ATOM 309 O THR A 21 -11.449 5.498 -2.971 1.00 0.00 O ATOM 310 CB THR A 21 -12.186 7.800 -1.662 1.00 0.00 C ATOM 311 OG1 THR A 21 -11.273 8.870 -1.465 1.00 0.00 O ATOM 312 CG2 THR A 21 -13.581 8.224 -1.199 1.00 0.00 C ATOM 0 H THR A 21 -9.858 6.454 0.167 1.00 0.00 H new ATOM 0 HA THR A 21 -12.582 6.139 -0.343 1.00 0.00 H new ATOM 0 HB THR A 21 -12.219 7.543 -2.721 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.540 9.387 -0.676 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.907 9.091 -1.773 1.00 0.00 H new ATOM 0 HG22 THR A 21 -14.281 7.403 -1.353 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.551 8.480 -0.140 1.00 0.00 H new ATOM 320 N SER A 22 -10.217 4.732 -1.325 1.00 0.00 N ATOM 321 CA SER A 22 -9.600 3.717 -2.227 1.00 0.00 C ATOM 322 C SER A 22 -8.900 2.625 -1.411 1.00 0.00 C ATOM 323 O SER A 22 -7.960 2.007 -1.870 1.00 0.00 O ATOM 324 CB SER A 22 -8.581 4.404 -3.137 1.00 0.00 C ATOM 325 OG SER A 22 -8.670 3.849 -4.443 1.00 0.00 O ATOM 0 H SER A 22 -9.889 4.720 -0.359 1.00 0.00 H new ATOM 0 HA SER A 22 -10.385 3.256 -2.827 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.771 5.477 -3.171 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.574 4.271 -2.741 1.00 0.00 H new ATOM 0 HG SER A 22 -8.019 4.288 -5.030 1.00 0.00 H new ATOM 331 N TYR A 23 -9.347 2.374 -0.210 1.00 0.00 N ATOM 332 CA TYR A 23 -8.700 1.319 0.615 1.00 0.00 C ATOM 333 C TYR A 23 -7.245 1.680 0.849 1.00 0.00 C ATOM 334 O TYR A 23 -6.576 2.235 -0.001 1.00 0.00 O ATOM 335 CB TYR A 23 -8.787 -0.029 -0.105 1.00 0.00 C ATOM 336 CG TYR A 23 -10.212 -0.286 -0.530 1.00 0.00 C ATOM 337 CD1 TYR A 23 -11.273 0.260 0.203 1.00 0.00 C ATOM 338 CD2 TYR A 23 -10.474 -1.072 -1.658 1.00 0.00 C ATOM 339 CE1 TYR A 23 -12.595 0.021 -0.192 1.00 0.00 C ATOM 340 CE2 TYR A 23 -11.795 -1.312 -2.054 1.00 0.00 C ATOM 341 CZ TYR A 23 -12.856 -0.766 -1.320 1.00 0.00 C ATOM 342 OH TYR A 23 -14.159 -1.004 -1.710 1.00 0.00 O ATOM 0 H TYR A 23 -10.131 2.854 0.233 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.214 1.246 1.573 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.131 -0.030 -0.976 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.444 -0.827 0.553 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.071 0.866 1.074 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.656 -1.494 -2.223 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.413 0.443 0.373 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -11.996 -1.918 -2.925 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.163 -1.567 -2.512 1.00 0.00 H new ATOM 352 N LEU A 24 -6.766 1.389 2.014 1.00 0.00 N ATOM 353 CA LEU A 24 -5.361 1.727 2.354 1.00 0.00 C ATOM 354 C LEU A 24 -4.550 0.456 2.626 1.00 0.00 C ATOM 355 O LEU A 24 -4.715 -0.194 3.638 1.00 0.00 O ATOM 356 CB LEU A 24 -5.381 2.601 3.602 1.00 0.00 C ATOM 357 CG LEU A 24 -3.948 2.908 4.041 1.00 0.00 C ATOM 358 CD1 LEU A 24 -3.125 3.352 2.830 1.00 0.00 C ATOM 359 CD2 LEU A 24 -3.964 4.029 5.084 1.00 0.00 C ATOM 0 H LEU A 24 -7.290 0.926 2.757 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.894 2.252 1.521 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.916 3.529 3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.916 2.093 4.404 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.502 2.013 4.474 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.104 3.570 3.144 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.113 2.555 2.086 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.570 4.247 2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.943 4.249 5.398 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.411 4.923 4.650 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.549 3.714 5.948 1.00 0.00 H new ATOM 371 N CYS A 25 -3.662 0.103 1.733 1.00 0.00 N ATOM 372 CA CYS A 25 -2.832 -1.118 1.945 1.00 0.00 C ATOM 373 C CYS A 25 -1.526 -0.729 2.640 1.00 0.00 C ATOM 374 O CYS A 25 -1.055 0.384 2.518 1.00 0.00 O ATOM 375 CB CYS A 25 -2.513 -1.769 0.595 1.00 0.00 C ATOM 376 SG CYS A 25 -3.930 -1.595 -0.518 1.00 0.00 S ATOM 0 H CYS A 25 -3.476 0.608 0.866 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.383 -1.825 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.633 -1.301 0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.277 -2.824 0.736 1.00 0.00 H new ATOM 381 N VAL A 26 -0.931 -1.639 3.365 1.00 0.00 N ATOM 382 CA VAL A 26 0.348 -1.316 4.059 1.00 0.00 C ATOM 383 C VAL A 26 1.475 -1.255 3.019 1.00 0.00 C ATOM 384 O VAL A 26 1.319 -0.661 1.970 1.00 0.00 O ATOM 385 CB VAL A 26 0.645 -2.391 5.109 1.00 0.00 C ATOM 386 CG1 VAL A 26 1.652 -1.849 6.126 1.00 0.00 C ATOM 387 CG2 VAL A 26 -0.649 -2.766 5.835 1.00 0.00 C ATOM 0 H VAL A 26 -1.275 -2.589 3.506 1.00 0.00 H new ATOM 0 HA VAL A 26 0.271 -0.352 4.561 1.00 0.00 H new ATOM 0 HB VAL A 26 1.059 -3.271 4.617 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.863 -2.615 6.873 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.575 -1.577 5.614 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.236 -0.969 6.616 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.438 -3.531 6.582 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.060 -1.883 6.325 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.371 -3.151 5.115 1.00 0.00 H new ATOM 397 N CYS A 27 2.605 -1.855 3.283 1.00 0.00 N ATOM 398 CA CYS A 27 3.711 -1.808 2.287 1.00 0.00 C ATOM 399 C CYS A 27 4.339 -3.195 2.143 1.00 0.00 C ATOM 400 O CYS A 27 4.202 -3.846 1.127 1.00 0.00 O ATOM 401 CB CYS A 27 4.780 -0.814 2.749 1.00 0.00 C ATOM 402 SG CYS A 27 4.996 0.470 1.492 1.00 0.00 S ATOM 0 H CYS A 27 2.808 -2.372 4.139 1.00 0.00 H new ATOM 0 HA CYS A 27 3.309 -1.490 1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.487 -0.364 3.697 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.724 -1.332 2.920 1.00 0.00 H new ATOM 407 N ALA A 28 5.034 -3.647 3.149 1.00 0.00 N ATOM 408 CA ALA A 28 5.677 -4.983 3.071 1.00 0.00 C ATOM 409 C ALA A 28 6.444 -5.236 4.367 1.00 0.00 C ATOM 410 O ALA A 28 5.968 -4.935 5.443 1.00 0.00 O ATOM 411 CB ALA A 28 6.636 -5.014 1.881 1.00 0.00 C ATOM 0 H ALA A 28 5.184 -3.145 4.024 1.00 0.00 H new ATOM 0 HA ALA A 28 4.921 -5.757 2.938 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.110 -5.994 1.821 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.082 -4.822 0.962 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.401 -4.248 2.010 1.00 0.00 H new ATOM 417 N GLU A 29 7.621 -5.786 4.285 1.00 0.00 N ATOM 418 CA GLU A 29 8.392 -6.048 5.527 1.00 0.00 C ATOM 419 C GLU A 29 9.801 -5.457 5.413 1.00 0.00 C ATOM 420 O GLU A 29 10.733 -5.945 6.021 1.00 0.00 O ATOM 421 CB GLU A 29 8.479 -7.558 5.755 1.00 0.00 C ATOM 422 CG GLU A 29 9.370 -8.198 4.685 1.00 0.00 C ATOM 423 CD GLU A 29 9.903 -9.535 5.200 1.00 0.00 C ATOM 424 OE1 GLU A 29 10.416 -9.560 6.308 1.00 0.00 O ATOM 425 OE2 GLU A 29 9.791 -10.513 4.479 1.00 0.00 O ATOM 0 H GLU A 29 8.080 -6.064 3.417 1.00 0.00 H new ATOM 0 HA GLU A 29 7.886 -5.578 6.370 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.883 -7.762 6.746 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.482 -7.998 5.721 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.802 -8.350 3.767 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.199 -7.533 4.441 1.00 0.00 H new ATOM 432 N GLY A 30 9.969 -4.406 4.654 1.00 0.00 N ATOM 433 CA GLY A 30 11.329 -3.800 4.534 1.00 0.00 C ATOM 434 C GLY A 30 11.482 -3.060 3.201 1.00 0.00 C ATOM 435 O GLY A 30 12.347 -3.374 2.408 1.00 0.00 O ATOM 0 H GLY A 30 9.234 -3.945 4.118 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.498 -3.109 5.360 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.087 -4.580 4.611 1.00 0.00 H new ATOM 439 N PHE A 31 10.667 -2.067 2.951 1.00 0.00 N ATOM 440 CA PHE A 31 10.793 -1.304 1.677 1.00 0.00 C ATOM 441 C PHE A 31 10.728 0.196 1.986 1.00 0.00 C ATOM 442 O PHE A 31 11.209 0.650 3.004 1.00 0.00 O ATOM 443 CB PHE A 31 9.656 -1.692 0.725 1.00 0.00 C ATOM 444 CG PHE A 31 9.761 -3.156 0.383 1.00 0.00 C ATOM 445 CD1 PHE A 31 11.017 -3.755 0.239 1.00 0.00 C ATOM 446 CD2 PHE A 31 8.600 -3.913 0.207 1.00 0.00 C ATOM 447 CE1 PHE A 31 11.113 -5.114 -0.080 1.00 0.00 C ATOM 448 CE2 PHE A 31 8.693 -5.272 -0.112 1.00 0.00 C ATOM 449 CZ PHE A 31 9.949 -5.874 -0.255 1.00 0.00 C ATOM 0 H PHE A 31 9.922 -1.754 3.574 1.00 0.00 H new ATOM 0 HA PHE A 31 11.745 -1.538 1.200 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.692 -1.485 1.190 1.00 0.00 H new ATOM 0 HB3 PHE A 31 9.707 -1.091 -0.183 1.00 0.00 H new ATOM 0 HD1 PHE A 31 11.913 -3.168 0.374 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.631 -3.449 0.317 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.083 -5.576 -0.191 1.00 0.00 H new ATOM 0 HE2 PHE A 31 7.795 -5.857 -0.248 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.021 -6.923 -0.500 1.00 0.00 H new ATOM 459 N ALA A 32 10.139 0.969 1.116 1.00 0.00 N ATOM 460 CA ALA A 32 10.044 2.434 1.359 1.00 0.00 C ATOM 461 C ALA A 32 8.775 2.967 0.693 1.00 0.00 C ATOM 462 O ALA A 32 8.803 3.390 -0.445 1.00 0.00 O ATOM 463 CB ALA A 32 11.268 3.130 0.761 1.00 0.00 C ATOM 0 H ALA A 32 9.718 0.647 0.244 1.00 0.00 H new ATOM 0 HA ALA A 32 10.007 2.630 2.431 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.199 4.203 0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 32 12.172 2.742 1.230 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.306 2.941 -0.312 1.00 0.00 H new ATOM 469 N PRO A 33 7.701 2.919 1.432 1.00 0.00 N ATOM 470 CA PRO A 33 6.419 3.404 0.874 1.00 0.00 C ATOM 471 C PRO A 33 6.644 4.677 0.055 1.00 0.00 C ATOM 472 O PRO A 33 7.056 5.696 0.572 1.00 0.00 O ATOM 473 CB PRO A 33 5.527 3.699 2.086 1.00 0.00 C ATOM 474 CG PRO A 33 6.337 3.362 3.356 1.00 0.00 C ATOM 475 CD PRO A 33 7.721 2.871 2.908 1.00 0.00 C ATOM 0 HA PRO A 33 5.964 2.670 0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.224 4.746 2.092 1.00 0.00 H new ATOM 0 HB3 PRO A 33 4.615 3.103 2.044 1.00 0.00 H new ATOM 0 HG2 PRO A 33 6.431 4.240 3.995 1.00 0.00 H new ATOM 0 HG3 PRO A 33 5.830 2.595 3.941 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.511 3.505 3.310 1.00 0.00 H new ATOM 0 HD3 PRO A 33 7.912 1.859 3.265 1.00 0.00 H new ATOM 483 N ILE A 34 6.378 4.624 -1.222 1.00 0.00 N ATOM 484 CA ILE A 34 6.575 5.828 -2.076 1.00 0.00 C ATOM 485 C ILE A 34 6.010 7.059 -1.365 1.00 0.00 C ATOM 486 O ILE A 34 5.326 6.944 -0.368 1.00 0.00 O ATOM 487 CB ILE A 34 5.846 5.631 -3.405 1.00 0.00 C ATOM 488 CG1 ILE A 34 4.416 5.159 -3.132 1.00 0.00 C ATOM 489 CG2 ILE A 34 6.579 4.577 -4.239 1.00 0.00 C ATOM 490 CD1 ILE A 34 3.578 5.307 -4.402 1.00 0.00 C ATOM 0 H ILE A 34 6.033 3.798 -1.710 1.00 0.00 H new ATOM 0 HA ILE A 34 7.640 5.972 -2.260 1.00 0.00 H new ATOM 0 HB ILE A 34 5.823 6.574 -3.951 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.421 4.119 -2.806 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.977 5.744 -2.324 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.059 4.437 -5.187 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.599 4.910 -4.431 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.601 3.633 -3.694 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.560 4.971 -4.207 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.562 6.353 -4.708 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.014 4.703 -5.198 1.00 0.00 H new ATOM 502 N PRO A 35 6.321 8.205 -1.908 1.00 0.00 N ATOM 503 CA PRO A 35 5.823 9.454 -1.291 1.00 0.00 C ATOM 504 C PRO A 35 4.433 9.793 -1.836 1.00 0.00 C ATOM 505 O PRO A 35 3.591 10.317 -1.135 1.00 0.00 O ATOM 506 CB PRO A 35 6.833 10.540 -1.683 1.00 0.00 C ATOM 507 CG PRO A 35 7.923 9.873 -2.549 1.00 0.00 C ATOM 508 CD PRO A 35 7.566 8.387 -2.683 1.00 0.00 C ATOM 0 HA PRO A 35 5.731 9.364 -0.209 1.00 0.00 H new ATOM 0 HB2 PRO A 35 6.340 11.339 -2.236 1.00 0.00 H new ATOM 0 HB3 PRO A 35 7.273 10.992 -0.794 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.974 10.344 -3.530 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.904 9.991 -2.088 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.421 8.112 -3.728 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.365 7.755 -2.295 1.00 0.00 H new ATOM 516 N HIS A 36 4.188 9.499 -3.084 1.00 0.00 N ATOM 517 CA HIS A 36 2.855 9.807 -3.674 1.00 0.00 C ATOM 518 C HIS A 36 1.755 9.191 -2.808 1.00 0.00 C ATOM 519 O HIS A 36 0.668 9.724 -2.700 1.00 0.00 O ATOM 520 CB HIS A 36 2.777 9.226 -5.087 1.00 0.00 C ATOM 521 CG HIS A 36 3.863 9.828 -5.936 1.00 0.00 C ATOM 522 ND1 HIS A 36 4.879 10.703 -5.642 1.00 0.00 N flip ATOM 523 CD2 HIS A 36 3.990 9.539 -7.285 1.00 0.00 C flip ATOM 524 CE1 HIS A 36 5.626 10.956 -6.789 1.00 0.00 C flip ATOM 525 NE2 HIS A 36 5.048 10.228 -7.750 1.00 0.00 N flip ATOM 0 H HIS A 36 4.853 9.059 -3.720 1.00 0.00 H new ATOM 0 HA HIS A 36 2.719 10.888 -3.716 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.886 8.142 -5.053 1.00 0.00 H new ATOM 0 HB3 HIS A 36 1.801 9.435 -5.524 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.355 8.880 -7.859 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.487 11.601 -6.883 1.00 0.00 H new ATOM 0 HE2 HIS A 36 5.370 10.199 -8.717 1.00 0.00 H new ATOM 533 N GLU A 37 2.026 8.073 -2.190 1.00 0.00 N ATOM 534 CA GLU A 37 0.992 7.427 -1.332 1.00 0.00 C ATOM 535 C GLU A 37 1.380 5.971 -1.064 1.00 0.00 C ATOM 536 O GLU A 37 1.693 5.235 -1.979 1.00 0.00 O ATOM 537 CB GLU A 37 -0.362 7.468 -2.048 1.00 0.00 C ATOM 538 CG GLU A 37 -1.311 8.398 -1.289 1.00 0.00 C ATOM 539 CD GLU A 37 -2.625 8.531 -2.062 1.00 0.00 C ATOM 540 OE1 GLU A 37 -3.123 7.518 -2.524 1.00 0.00 O ATOM 541 OE2 GLU A 37 -3.110 9.645 -2.179 1.00 0.00 O ATOM 0 H GLU A 37 2.917 7.580 -2.242 1.00 0.00 H new ATOM 0 HA GLU A 37 0.923 7.963 -0.385 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.234 7.819 -3.072 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.786 6.465 -2.105 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.503 8.003 -0.291 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.851 9.378 -1.161 1.00 0.00 H new ATOM 548 N PRO A 38 1.343 5.604 0.189 1.00 0.00 N ATOM 549 CA PRO A 38 1.699 4.210 0.534 1.00 0.00 C ATOM 550 C PRO A 38 0.795 3.245 -0.235 1.00 0.00 C ATOM 551 O PRO A 38 -0.138 3.665 -0.879 1.00 0.00 O ATOM 552 CB PRO A 38 1.461 4.082 2.043 1.00 0.00 C ATOM 553 CG PRO A 38 0.935 5.444 2.549 1.00 0.00 C ATOM 554 CD PRO A 38 0.867 6.392 1.345 1.00 0.00 C ATOM 0 HA PRO A 38 2.730 3.972 0.274 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.740 3.291 2.251 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.385 3.814 2.555 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.050 5.330 3.002 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.595 5.848 3.317 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.151 6.748 1.184 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.491 7.271 1.503 1.00 0.00 H new ATOM 562 N HIS A 39 1.088 1.962 -0.158 1.00 0.00 N ATOM 563 CA HIS A 39 0.286 0.903 -0.869 1.00 0.00 C ATOM 564 C HIS A 39 1.058 0.420 -2.101 1.00 0.00 C ATOM 565 O HIS A 39 0.624 -0.467 -2.809 1.00 0.00 O ATOM 566 CB HIS A 39 -1.106 1.417 -1.284 1.00 0.00 C ATOM 567 CG HIS A 39 -1.041 2.137 -2.611 1.00 0.00 C ATOM 568 ND1 HIS A 39 0.000 2.725 -3.286 1.00 0.00 N flip ATOM 569 CD2 HIS A 39 -2.165 2.344 -3.396 1.00 0.00 C flip ATOM 570 CE1 HIS A 39 -0.468 3.289 -4.469 1.00 0.00 C flip ATOM 571 NE2 HIS A 39 -1.777 3.032 -4.485 1.00 0.00 N flip ATOM 0 H HIS A 39 1.871 1.595 0.383 1.00 0.00 H new ATOM 0 HA HIS A 39 0.133 0.074 -0.178 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.801 0.580 -1.353 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.493 2.090 -0.519 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.169 2.013 -3.174 1.00 0.00 H new ATOM 0 HE1 HIS A 39 0.105 3.821 -5.214 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -2.407 3.322 -5.233 1.00 0.00 H new ATOM 579 N ARG A 40 2.203 0.994 -2.359 1.00 0.00 N ATOM 580 CA ARG A 40 3.002 0.566 -3.541 1.00 0.00 C ATOM 581 C ARG A 40 4.456 0.359 -3.115 1.00 0.00 C ATOM 582 O ARG A 40 5.085 -0.621 -3.463 1.00 0.00 O ATOM 583 CB ARG A 40 2.937 1.648 -4.621 1.00 0.00 C ATOM 584 CG ARG A 40 1.809 1.324 -5.601 1.00 0.00 C ATOM 585 CD ARG A 40 2.330 0.379 -6.684 1.00 0.00 C ATOM 586 NE ARG A 40 1.182 -0.295 -7.351 1.00 0.00 N ATOM 587 CZ ARG A 40 1.358 -0.907 -8.491 1.00 0.00 C ATOM 588 NH1 ARG A 40 1.477 -0.215 -9.592 1.00 0.00 N ATOM 589 NH2 ARG A 40 1.415 -2.210 -8.530 1.00 0.00 N ATOM 0 H ARG A 40 2.618 1.740 -1.802 1.00 0.00 H new ATOM 0 HA ARG A 40 2.599 -0.366 -3.938 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.767 2.623 -4.164 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.888 1.706 -5.151 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.975 0.863 -5.072 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.432 2.241 -6.054 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.914 0.936 -7.417 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.995 -0.364 -6.244 1.00 0.00 H new ATOM 0 HE ARG A 40 0.259 -0.279 -6.918 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.432 0.804 -9.561 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.615 -0.693 -10.482 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.322 -2.751 -7.670 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.552 -2.688 -9.420 1.00 0.00 H new ATOM 603 N CYS A 41 4.992 1.277 -2.360 1.00 0.00 N ATOM 604 CA CYS A 41 6.406 1.141 -1.903 1.00 0.00 C ATOM 605 C CYS A 41 7.324 1.024 -3.117 1.00 0.00 C ATOM 606 O CYS A 41 6.878 0.977 -4.247 1.00 0.00 O ATOM 607 CB CYS A 41 6.565 -0.115 -1.034 1.00 0.00 C ATOM 608 SG CYS A 41 4.986 -0.546 -0.254 1.00 0.00 S ATOM 0 H CYS A 41 4.512 2.118 -2.038 1.00 0.00 H new ATOM 0 HA CYS A 41 6.672 2.021 -1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.915 -0.947 -1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.321 0.058 -0.268 1.00 0.00 H new ATOM 613 N GLN A 42 8.606 0.974 -2.892 1.00 0.00 N ATOM 614 CA GLN A 42 9.561 0.855 -4.028 1.00 0.00 C ATOM 615 C GLN A 42 10.896 0.311 -3.517 1.00 0.00 C ATOM 616 O GLN A 42 11.941 0.571 -4.078 1.00 0.00 O ATOM 617 CB GLN A 42 9.777 2.231 -4.663 1.00 0.00 C ATOM 618 CG GLN A 42 9.811 3.301 -3.571 1.00 0.00 C ATOM 619 CD GLN A 42 9.733 4.687 -4.214 1.00 0.00 C ATOM 620 OE1 GLN A 42 9.809 4.814 -5.420 1.00 0.00 O ATOM 621 NE2 GLN A 42 9.582 5.737 -3.454 1.00 0.00 N ATOM 0 H GLN A 42 9.035 1.011 -1.967 1.00 0.00 H new ATOM 0 HA GLN A 42 9.153 0.173 -4.774 1.00 0.00 H new ATOM 0 HB2 GLN A 42 10.711 2.241 -5.225 1.00 0.00 H new ATOM 0 HB3 GLN A 42 8.977 2.445 -5.371 1.00 0.00 H new ATOM 0 HG2 GLN A 42 8.978 3.160 -2.883 1.00 0.00 H new ATOM 0 HG3 GLN A 42 10.726 3.210 -2.986 1.00 0.00 H new ATOM 0 HE21 GLN A 42 9.518 5.629 -2.442 1.00 0.00 H new ATOM 0 HE22 GLN A 42 9.528 6.666 -3.872 1.00 0.00 H new ATOM 630 N MET A 43 10.868 -0.446 -2.454 1.00 0.00 N ATOM 631 CA MET A 43 12.132 -1.011 -1.904 1.00 0.00 C ATOM 632 C MET A 43 13.059 0.129 -1.477 1.00 0.00 C ATOM 633 O MET A 43 13.479 0.937 -2.282 1.00 0.00 O ATOM 634 CB MET A 43 12.822 -1.855 -2.976 1.00 0.00 C ATOM 635 CG MET A 43 12.719 -3.336 -2.606 1.00 0.00 C ATOM 636 SD MET A 43 13.606 -4.328 -3.833 1.00 0.00 S ATOM 637 CE MET A 43 15.240 -4.231 -3.062 1.00 0.00 C ATOM 0 H MET A 43 10.022 -0.698 -1.942 1.00 0.00 H new ATOM 0 HA MET A 43 11.904 -1.636 -1.040 1.00 0.00 H new ATOM 0 HB2 MET A 43 12.358 -1.679 -3.947 1.00 0.00 H new ATOM 0 HB3 MET A 43 13.869 -1.564 -3.065 1.00 0.00 H new ATOM 0 HG2 MET A 43 13.139 -3.504 -1.614 1.00 0.00 H new ATOM 0 HG3 MET A 43 11.673 -3.640 -2.565 1.00 0.00 H new ATOM 0 HE1 MET A 43 15.960 -4.786 -3.664 1.00 0.00 H new ATOM 0 HE2 MET A 43 15.550 -3.188 -2.996 1.00 0.00 H new ATOM 0 HE3 MET A 43 15.196 -4.661 -2.061 1.00 0.00 H new ATOM 647 N PHE A 44 13.381 0.199 -0.216 1.00 0.00 N ATOM 648 CA PHE A 44 14.280 1.282 0.268 1.00 0.00 C ATOM 649 C PHE A 44 15.605 1.225 -0.494 1.00 0.00 C ATOM 650 O PHE A 44 16.406 0.359 -0.185 1.00 0.00 O ATOM 651 CB PHE A 44 14.541 1.091 1.762 1.00 0.00 C ATOM 652 CG PHE A 44 15.606 2.061 2.214 1.00 0.00 C ATOM 653 CD1 PHE A 44 15.614 3.371 1.722 1.00 0.00 C ATOM 654 CD2 PHE A 44 16.587 1.648 3.125 1.00 0.00 C ATOM 655 CE1 PHE A 44 16.602 4.269 2.141 1.00 0.00 C ATOM 656 CE2 PHE A 44 17.575 2.547 3.544 1.00 0.00 C ATOM 657 CZ PHE A 44 17.583 3.859 3.051 1.00 0.00 C ATOM 658 OXT PHE A 44 15.797 2.049 -1.373 1.00 0.00 O ATOM 0 H PHE A 44 13.059 -0.450 0.502 1.00 0.00 H new ATOM 0 HA PHE A 44 13.809 2.250 0.100 1.00 0.00 H new ATOM 0 HB2 PHE A 44 13.623 1.253 2.326 1.00 0.00 H new ATOM 0 HB3 PHE A 44 14.859 0.067 1.959 1.00 0.00 H new ATOM 0 HD1 PHE A 44 14.858 3.689 1.019 1.00 0.00 H new ATOM 0 HD2 PHE A 44 16.581 0.637 3.504 1.00 0.00 H new ATOM 0 HE1 PHE A 44 16.607 5.280 1.762 1.00 0.00 H new ATOM 0 HE2 PHE A 44 18.331 2.230 4.247 1.00 0.00 H new ATOM 0 HZ PHE A 44 18.345 4.553 3.373 1.00 0.00 H new