USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 388 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 26 ASN : amide:sc= -2 X(o=-3,f=-3.2!) USER MOD Set 1.2: A 33 GLN : amide:sc= -0.972 K(o=-3,f=-4.6) USER MOD Set 2.1: A 8 ASN : amide:sc= 0.383 K(o=1.3,f=-2) USER MOD Set 2.2: A 27 SER OG : rot 127:sc= 0.899 USER MOD Single : A 5 THR OG1 : rot -28:sc= 0.28 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0646 USER MOD Single : A 17 ASN : amide:sc= -1.63 X(o=-1.6,f=-1.3) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 150:sc= -2.25 USER MOD Single : A 28 HIS : no HD1:sc= -0.212 X(o=-0.21,f=-0.076) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -158:sc= 0.222 (180deg=0.0247) USER MOD Single : A 36 ASN : amide:sc= -0.936 K(o=-0.94,f=-8.9!) USER MOD Single : A 37 TYR OH : rot 180:sc= -2.39 USER MOD Single : A 43 ASN : amide:sc= -3.08! C(o=-3.1!,f=-2.2!) USER MOD Single : A 45 ASN : amide:sc= -3.97 K(o=-4,f=-8.4!) USER MOD Single : A 46 ASN : amide:sc= -2.57 K(o=-2.6,f=-7.5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 155:sc= 0.9 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N THR A 5 7.602 -7.213 -9.256 1.00 0.00 N ATOM 78 CA THR A 5 7.854 -6.943 -7.805 1.00 0.00 C ATOM 79 C THR A 5 7.637 -5.447 -7.515 1.00 0.00 C ATOM 80 O THR A 5 8.062 -4.944 -6.489 1.00 0.00 O ATOM 81 CB THR A 5 9.294 -7.328 -7.453 1.00 0.00 C ATOM 82 OG1 THR A 5 10.182 -6.727 -8.385 1.00 0.00 O ATOM 83 CG2 THR A 5 9.449 -8.849 -7.507 1.00 0.00 C ATOM 0 HA THR A 5 7.164 -7.534 -7.203 1.00 0.00 H new ATOM 0 HB THR A 5 9.527 -6.979 -6.447 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.723 -6.603 -9.242 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.475 -9.119 -7.256 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.767 -9.310 -6.792 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.216 -9.203 -8.511 1.00 0.00 H new ATOM 91 N PHE A 6 6.980 -4.744 -8.425 1.00 0.00 N ATOM 92 CA PHE A 6 6.700 -3.277 -8.277 1.00 0.00 C ATOM 93 C PHE A 6 6.333 -2.898 -6.824 1.00 0.00 C ATOM 94 O PHE A 6 6.613 -1.796 -6.388 1.00 0.00 O ATOM 95 CB PHE A 6 5.549 -2.911 -9.236 1.00 0.00 C ATOM 96 CG PHE A 6 4.231 -3.462 -8.728 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.058 -4.843 -8.554 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.185 -2.585 -8.422 1.00 0.00 C ATOM 99 CE1 PHE A 6 2.847 -5.341 -8.077 1.00 0.00 C ATOM 100 CE2 PHE A 6 1.970 -3.085 -7.942 1.00 0.00 C ATOM 101 CZ PHE A 6 1.800 -4.464 -7.767 1.00 0.00 C ATOM 0 H PHE A 6 6.618 -5.147 -9.289 1.00 0.00 H new ATOM 0 HA PHE A 6 7.602 -2.717 -8.525 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.482 -1.828 -9.334 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.756 -3.309 -10.229 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.864 -5.521 -8.790 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.316 -1.521 -8.556 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.716 -6.405 -7.946 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.163 -2.407 -7.706 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.863 -4.850 -7.394 1.00 0.00 H new ATOM 111 N CYS A 7 5.710 -3.806 -6.086 1.00 0.00 N ATOM 112 CA CYS A 7 5.312 -3.521 -4.654 1.00 0.00 C ATOM 113 C CYS A 7 6.481 -2.874 -3.898 1.00 0.00 C ATOM 114 O CYS A 7 6.278 -2.080 -2.994 1.00 0.00 O ATOM 115 CB CYS A 7 4.921 -4.833 -3.967 1.00 0.00 C ATOM 116 SG CYS A 7 3.498 -5.566 -4.817 1.00 0.00 S ATOM 0 H CYS A 7 5.459 -4.737 -6.418 1.00 0.00 H new ATOM 0 HA CYS A 7 4.465 -2.835 -4.648 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.762 -5.527 -3.980 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.677 -4.648 -2.921 1.00 0.00 H new ATOM 121 N ASN A 8 7.695 -3.192 -4.293 1.00 0.00 N ATOM 122 CA ASN A 8 8.904 -2.591 -3.647 1.00 0.00 C ATOM 123 C ASN A 8 9.316 -1.353 -4.457 1.00 0.00 C ATOM 124 O ASN A 8 9.830 -0.388 -3.918 1.00 0.00 O ATOM 125 CB ASN A 8 10.050 -3.607 -3.638 1.00 0.00 C ATOM 126 CG ASN A 8 9.556 -4.940 -3.070 1.00 0.00 C ATOM 127 OD1 ASN A 8 9.330 -5.062 -1.880 1.00 0.00 O ATOM 128 ND2 ASN A 8 9.376 -5.952 -3.874 1.00 0.00 N ATOM 0 H ASN A 8 7.898 -3.851 -5.045 1.00 0.00 H new ATOM 0 HA ASN A 8 8.679 -2.312 -2.618 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.429 -3.750 -4.650 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.878 -3.230 -3.038 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.046 -6.844 -3.505 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.565 -5.851 -4.871 1.00 0.00 H new ATOM 135 N LEU A 9 9.071 -1.392 -5.751 1.00 0.00 N ATOM 136 CA LEU A 9 9.403 -0.251 -6.657 1.00 0.00 C ATOM 137 C LEU A 9 8.645 0.999 -6.195 1.00 0.00 C ATOM 138 O LEU A 9 7.516 0.908 -5.741 1.00 0.00 O ATOM 139 CB LEU A 9 8.960 -0.636 -8.076 1.00 0.00 C ATOM 140 CG LEU A 9 9.230 0.506 -9.067 1.00 0.00 C ATOM 141 CD1 LEU A 9 10.451 0.166 -9.929 1.00 0.00 C ATOM 142 CD2 LEU A 9 8.004 0.695 -9.972 1.00 0.00 C ATOM 0 H LEU A 9 8.644 -2.189 -6.222 1.00 0.00 H new ATOM 0 HA LEU A 9 10.472 -0.039 -6.640 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.491 -1.533 -8.396 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.897 -0.878 -8.076 1.00 0.00 H new ATOM 0 HG LEU A 9 9.424 1.425 -8.514 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.639 0.979 -10.631 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.322 0.031 -9.288 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.261 -0.754 -10.482 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.193 1.505 -10.676 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.812 -0.226 -10.522 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.135 0.941 -9.361 1.00 0.00 H new ATOM 154 N LEU A 10 9.260 2.158 -6.321 1.00 0.00 N ATOM 155 CA LEU A 10 8.591 3.433 -5.907 1.00 0.00 C ATOM 156 C LEU A 10 7.814 3.999 -7.117 1.00 0.00 C ATOM 157 O LEU A 10 8.361 4.047 -8.204 1.00 0.00 O ATOM 158 CB LEU A 10 9.655 4.440 -5.451 1.00 0.00 C ATOM 159 CG LEU A 10 9.223 5.082 -4.130 1.00 0.00 C ATOM 160 CD1 LEU A 10 9.321 4.049 -3.006 1.00 0.00 C ATOM 161 CD2 LEU A 10 10.137 6.269 -3.811 1.00 0.00 C ATOM 0 H LEU A 10 10.202 2.272 -6.695 1.00 0.00 H new ATOM 0 HA LEU A 10 7.902 3.248 -5.083 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.615 3.939 -5.326 1.00 0.00 H new ATOM 0 HB3 LEU A 10 9.793 5.208 -6.212 1.00 0.00 H new ATOM 0 HG LEU A 10 8.194 5.431 -4.217 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.014 4.505 -2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.669 3.205 -3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.350 3.700 -2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.827 6.724 -2.870 1.00 0.00 H new ATOM 0 HD22 LEU A 10 11.167 5.922 -3.725 1.00 0.00 H new ATOM 0 HD23 LEU A 10 10.068 7.006 -4.611 1.00 0.00 H new ATOM 173 N PRO A 11 6.556 4.396 -6.916 1.00 0.00 N ATOM 174 CA PRO A 11 5.716 4.933 -8.009 1.00 0.00 C ATOM 175 C PRO A 11 6.050 6.397 -8.308 1.00 0.00 C ATOM 176 O PRO A 11 6.960 6.969 -7.730 1.00 0.00 O ATOM 177 CB PRO A 11 4.291 4.825 -7.463 1.00 0.00 C ATOM 178 CG PRO A 11 4.414 4.786 -5.924 1.00 0.00 C ATOM 179 CD PRO A 11 5.857 4.351 -5.605 1.00 0.00 C ATOM 0 HA PRO A 11 5.867 4.391 -8.943 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.687 5.674 -7.783 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.800 3.926 -7.836 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.201 5.765 -5.494 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.696 4.087 -5.496 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.323 5.021 -4.883 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.884 3.350 -5.175 1.00 0.00 H new ATOM 187 N GLU A 12 5.293 6.995 -9.201 1.00 0.00 N ATOM 188 CA GLU A 12 5.497 8.429 -9.573 1.00 0.00 C ATOM 189 C GLU A 12 4.149 9.145 -9.454 1.00 0.00 C ATOM 190 O GLU A 12 3.118 8.580 -9.785 1.00 0.00 O ATOM 191 CB GLU A 12 6.011 8.521 -11.013 1.00 0.00 C ATOM 192 CG GLU A 12 7.542 8.516 -11.011 1.00 0.00 C ATOM 193 CD GLU A 12 8.056 7.863 -12.296 1.00 0.00 C ATOM 194 OE1 GLU A 12 7.807 8.412 -13.357 1.00 0.00 O ATOM 195 OE2 GLU A 12 8.688 6.825 -12.197 1.00 0.00 O ATOM 0 H GLU A 12 4.528 6.537 -9.696 1.00 0.00 H new ATOM 0 HA GLU A 12 6.230 8.893 -8.913 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.635 7.682 -11.599 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.640 9.431 -11.485 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.919 9.536 -10.934 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.913 7.973 -10.142 1.00 0.00 H new ATOM 202 N THR A 13 4.150 10.368 -8.964 1.00 0.00 N ATOM 203 CA THR A 13 2.868 11.127 -8.789 1.00 0.00 C ATOM 204 C THR A 13 2.442 11.789 -10.099 1.00 0.00 C ATOM 205 O THR A 13 1.436 11.422 -10.679 1.00 0.00 O ATOM 206 CB THR A 13 3.039 12.206 -7.712 1.00 0.00 C ATOM 207 OG1 THR A 13 4.370 12.707 -7.731 1.00 0.00 O ATOM 208 CG2 THR A 13 2.732 11.616 -6.334 1.00 0.00 C ATOM 0 H THR A 13 4.989 10.873 -8.677 1.00 0.00 H new ATOM 0 HA THR A 13 2.097 10.420 -8.484 1.00 0.00 H new ATOM 0 HB THR A 13 2.347 13.023 -7.917 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.470 13.396 -7.042 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.855 12.386 -5.573 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.706 11.248 -6.316 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.416 10.792 -6.130 1.00 0.00 H new ATOM 216 N GLY A 14 3.181 12.779 -10.548 1.00 0.00 N ATOM 217 CA GLY A 14 2.809 13.498 -11.808 1.00 0.00 C ATOM 218 C GLY A 14 1.792 14.586 -11.453 1.00 0.00 C ATOM 219 O GLY A 14 0.615 14.310 -11.288 1.00 0.00 O ATOM 0 H GLY A 14 4.028 13.120 -10.093 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.693 13.939 -12.269 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.385 12.802 -12.532 1.00 0.00 H new ATOM 223 N ARG A 15 2.250 15.814 -11.311 1.00 0.00 N ATOM 224 CA ARG A 15 1.340 16.948 -10.937 1.00 0.00 C ATOM 225 C ARG A 15 0.133 17.017 -11.883 1.00 0.00 C ATOM 226 O ARG A 15 0.249 16.779 -13.075 1.00 0.00 O ATOM 227 CB ARG A 15 2.116 18.267 -10.999 1.00 0.00 C ATOM 228 CG ARG A 15 2.880 18.477 -9.686 1.00 0.00 C ATOM 229 CD ARG A 15 2.837 19.957 -9.293 1.00 0.00 C ATOM 230 NE ARG A 15 4.061 20.307 -8.519 1.00 0.00 N ATOM 231 CZ ARG A 15 4.012 21.240 -7.607 1.00 0.00 C ATOM 232 NH1 ARG A 15 3.611 20.952 -6.399 1.00 0.00 N ATOM 233 NH2 ARG A 15 4.360 22.462 -7.903 1.00 0.00 N ATOM 0 H ARG A 15 3.226 16.079 -11.440 1.00 0.00 H new ATOM 0 HA ARG A 15 0.975 16.779 -9.924 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.812 18.252 -11.838 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.430 19.097 -11.169 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.439 17.868 -8.896 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.914 18.151 -9.800 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.770 20.578 -10.186 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.948 20.159 -8.696 1.00 0.00 H new ATOM 0 HE ARG A 15 4.937 19.818 -8.702 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.336 19.998 -6.167 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.573 21.681 -5.687 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.671 22.689 -8.848 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.321 23.190 -7.190 1.00 0.00 H new ATOM 247 N CYS A 16 -1.023 17.343 -11.339 1.00 0.00 N ATOM 248 CA CYS A 16 -2.279 17.444 -12.151 1.00 0.00 C ATOM 249 C CYS A 16 -3.446 17.759 -11.211 1.00 0.00 C ATOM 250 O CYS A 16 -4.034 18.827 -11.270 1.00 0.00 O ATOM 251 CB CYS A 16 -2.541 16.115 -12.873 1.00 0.00 C ATOM 252 SG CYS A 16 -2.414 16.366 -14.662 1.00 0.00 S ATOM 0 H CYS A 16 -1.147 17.546 -10.347 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.176 18.234 -12.895 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.821 15.364 -12.548 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.531 15.739 -12.617 1.00 0.00 H new ATOM 257 N ASN A 17 -3.764 16.826 -10.345 1.00 0.00 N ATOM 258 CA ASN A 17 -4.877 17.011 -9.364 1.00 0.00 C ATOM 259 C ASN A 17 -4.620 16.095 -8.168 1.00 0.00 C ATOM 260 O ASN A 17 -4.727 14.884 -8.272 1.00 0.00 O ATOM 261 CB ASN A 17 -6.210 16.656 -10.025 1.00 0.00 C ATOM 262 CG ASN A 17 -6.598 17.768 -11.003 1.00 0.00 C ATOM 263 OD1 ASN A 17 -7.128 18.786 -10.605 1.00 0.00 O ATOM 264 ND2 ASN A 17 -6.353 17.614 -12.276 1.00 0.00 N ATOM 0 H ASN A 17 -3.288 15.926 -10.277 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.922 18.048 -9.032 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.127 15.705 -10.551 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.984 16.535 -9.268 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.607 18.349 -12.937 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.908 16.759 -12.610 1.00 0.00 H new ATOM 271 N ALA A 18 -4.253 16.673 -7.043 1.00 0.00 N ATOM 272 CA ALA A 18 -3.944 15.868 -5.819 1.00 0.00 C ATOM 273 C ALA A 18 -5.227 15.318 -5.190 1.00 0.00 C ATOM 274 O ALA A 18 -6.320 15.542 -5.680 1.00 0.00 O ATOM 275 CB ALA A 18 -3.225 16.760 -4.803 1.00 0.00 C ATOM 0 H ALA A 18 -4.154 17.681 -6.923 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.310 15.028 -6.102 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.996 16.181 -3.908 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.299 17.135 -5.239 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.867 17.600 -4.537 1.00 0.00 H new ATOM 281 N LEU A 19 -5.077 14.599 -4.095 1.00 0.00 N ATOM 282 CA LEU A 19 -6.246 14.003 -3.367 1.00 0.00 C ATOM 283 C LEU A 19 -6.883 12.898 -4.224 1.00 0.00 C ATOM 284 O LEU A 19 -7.813 13.142 -4.980 1.00 0.00 O ATOM 285 CB LEU A 19 -7.277 15.100 -3.055 1.00 0.00 C ATOM 286 CG LEU A 19 -7.887 14.857 -1.673 1.00 0.00 C ATOM 287 CD1 LEU A 19 -6.875 15.236 -0.593 1.00 0.00 C ATOM 288 CD2 LEU A 19 -9.144 15.713 -1.511 1.00 0.00 C ATOM 0 H LEU A 19 -4.172 14.398 -3.669 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.904 13.566 -2.429 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.800 16.080 -3.085 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.060 15.103 -3.813 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.148 13.803 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.311 15.062 0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.978 14.627 -0.705 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.613 16.289 -0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.578 15.539 -0.526 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.882 16.766 -1.612 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.869 15.444 -2.279 1.00 0.00 H new ATOM 300 N ILE A 20 -6.386 11.680 -4.097 1.00 0.00 N ATOM 301 CA ILE A 20 -6.931 10.528 -4.867 1.00 0.00 C ATOM 302 C ILE A 20 -6.529 9.265 -4.096 1.00 0.00 C ATOM 303 O ILE A 20 -5.390 9.178 -3.667 1.00 0.00 O ATOM 304 CB ILE A 20 -6.329 10.482 -6.286 1.00 0.00 C ATOM 305 CG1 ILE A 20 -6.684 11.771 -7.052 1.00 0.00 C ATOM 306 CG2 ILE A 20 -6.898 9.268 -7.038 1.00 0.00 C ATOM 307 CD1 ILE A 20 -6.143 11.708 -8.486 1.00 0.00 C ATOM 0 H ILE A 20 -5.611 11.443 -3.477 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.013 10.613 -4.973 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.245 10.398 -6.214 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.766 11.904 -7.070 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.265 12.635 -6.536 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -6.475 9.231 -8.042 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.640 8.355 -6.502 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.982 9.356 -7.104 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.402 12.626 -9.013 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.059 11.598 -8.461 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.583 10.856 -9.004 1.00 0.00 H new ATOM 319 N PRO A 21 -7.445 8.323 -3.923 1.00 0.00 N ATOM 320 CA PRO A 21 -7.138 7.089 -3.186 1.00 0.00 C ATOM 321 C PRO A 21 -6.213 6.202 -4.022 1.00 0.00 C ATOM 322 O PRO A 21 -6.619 5.167 -4.535 1.00 0.00 O ATOM 323 CB PRO A 21 -8.510 6.450 -2.935 1.00 0.00 C ATOM 324 CG PRO A 21 -9.466 7.045 -3.991 1.00 0.00 C ATOM 325 CD PRO A 21 -8.838 8.377 -4.442 1.00 0.00 C ATOM 0 HA PRO A 21 -6.609 7.255 -2.248 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.456 5.365 -3.027 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.861 6.667 -1.926 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.584 6.366 -4.835 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -10.458 7.206 -3.570 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.854 8.477 -5.527 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -9.381 9.230 -4.035 1.00 0.00 H new ATOM 333 N ALA A 22 -4.955 6.595 -4.136 1.00 0.00 N ATOM 334 CA ALA A 22 -3.975 5.774 -4.904 1.00 0.00 C ATOM 335 C ALA A 22 -3.244 4.910 -3.901 1.00 0.00 C ATOM 336 O ALA A 22 -2.460 5.388 -3.109 1.00 0.00 O ATOM 337 CB ALA A 22 -2.989 6.651 -5.651 1.00 0.00 C ATOM 0 H ALA A 22 -4.576 7.449 -3.727 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.492 5.169 -5.648 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.288 6.023 -6.201 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.528 7.291 -6.349 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.441 7.270 -4.940 1.00 0.00 H new ATOM 343 N PHE A 23 -3.573 3.653 -3.897 1.00 0.00 N ATOM 344 CA PHE A 23 -3.002 2.705 -2.900 1.00 0.00 C ATOM 345 C PHE A 23 -2.067 1.694 -3.556 1.00 0.00 C ATOM 346 O PHE A 23 -2.235 1.338 -4.701 1.00 0.00 O ATOM 347 CB PHE A 23 -4.156 1.905 -2.299 1.00 0.00 C ATOM 348 CG PHE A 23 -4.995 2.712 -1.328 1.00 0.00 C ATOM 349 CD1 PHE A 23 -5.482 3.994 -1.658 1.00 0.00 C ATOM 350 CD2 PHE A 23 -5.327 2.139 -0.092 1.00 0.00 C ATOM 351 CE1 PHE A 23 -6.293 4.689 -0.760 1.00 0.00 C ATOM 352 CE2 PHE A 23 -6.136 2.843 0.811 1.00 0.00 C ATOM 353 CZ PHE A 23 -6.623 4.116 0.475 1.00 0.00 C ATOM 0 H PHE A 23 -4.228 3.231 -4.556 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.450 3.283 -2.159 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.794 1.538 -3.103 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.756 1.031 -1.785 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.226 4.439 -2.608 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.960 1.156 0.164 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.666 5.669 -1.017 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.385 2.405 1.766 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.252 4.654 1.169 1.00 0.00 H new ATOM 363 N TYR A 24 -1.134 1.177 -2.794 1.00 0.00 N ATOM 364 CA TYR A 24 -0.221 0.108 -3.310 1.00 0.00 C ATOM 365 C TYR A 24 0.358 -0.671 -2.130 1.00 0.00 C ATOM 366 O TYR A 24 -0.009 -0.439 -0.987 1.00 0.00 O ATOM 367 CB TYR A 24 0.875 0.669 -4.219 1.00 0.00 C ATOM 368 CG TYR A 24 1.754 1.615 -3.469 1.00 0.00 C ATOM 369 CD1 TYR A 24 2.710 1.125 -2.573 1.00 0.00 C ATOM 370 CD2 TYR A 24 1.619 2.983 -3.684 1.00 0.00 C ATOM 371 CE1 TYR A 24 3.536 2.009 -1.884 1.00 0.00 C ATOM 372 CE2 TYR A 24 2.446 3.879 -2.994 1.00 0.00 C ATOM 373 CZ TYR A 24 3.408 3.391 -2.093 1.00 0.00 C ATOM 374 OH TYR A 24 4.220 4.271 -1.409 1.00 0.00 O ATOM 0 H TYR A 24 -0.964 1.453 -1.827 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.800 -0.573 -3.934 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.473 -0.148 -4.622 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.423 1.181 -5.068 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.807 0.061 -2.416 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.880 3.352 -4.380 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.273 1.632 -1.191 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.345 4.942 -3.154 1.00 0.00 H new ATOM 0 HH TYR A 24 4.001 5.189 -1.672 1.00 0.00 H new ATOM 384 N TYR A 25 1.215 -1.623 -2.406 1.00 0.00 N ATOM 385 CA TYR A 25 1.785 -2.473 -1.317 1.00 0.00 C ATOM 386 C TYR A 25 3.152 -1.971 -0.863 1.00 0.00 C ATOM 387 O TYR A 25 4.012 -1.638 -1.663 1.00 0.00 O ATOM 388 CB TYR A 25 1.921 -3.904 -1.823 1.00 0.00 C ATOM 389 CG TYR A 25 2.210 -4.832 -0.667 1.00 0.00 C ATOM 390 CD1 TYR A 25 1.157 -5.316 0.118 1.00 0.00 C ATOM 391 CD2 TYR A 25 3.527 -5.215 -0.386 1.00 0.00 C ATOM 392 CE1 TYR A 25 1.421 -6.180 1.187 1.00 0.00 C ATOM 393 CE2 TYR A 25 3.790 -6.080 0.683 1.00 0.00 C ATOM 394 CZ TYR A 25 2.736 -6.563 1.469 1.00 0.00 C ATOM 395 OH TYR A 25 2.996 -7.416 2.522 1.00 0.00 O ATOM 0 H TYR A 25 1.545 -1.848 -3.344 1.00 0.00 H new ATOM 0 HA TYR A 25 1.109 -2.427 -0.463 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.004 -4.210 -2.326 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.723 -3.964 -2.559 1.00 0.00 H new ATOM 0 HD1 TYR A 25 0.141 -5.023 -0.101 1.00 0.00 H new ATOM 0 HD2 TYR A 25 4.339 -4.844 -0.993 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.609 -6.551 1.794 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.806 -6.375 0.902 1.00 0.00 H new ATOM 0 HH TYR A 25 3.794 -7.948 2.322 1.00 0.00 H new ATOM 405 N ASN A 26 3.341 -1.949 0.434 1.00 0.00 N ATOM 406 CA ASN A 26 4.636 -1.511 1.039 1.00 0.00 C ATOM 407 C ASN A 26 5.325 -2.735 1.651 1.00 0.00 C ATOM 408 O ASN A 26 4.718 -3.475 2.417 1.00 0.00 O ATOM 409 CB ASN A 26 4.374 -0.475 2.141 1.00 0.00 C ATOM 410 CG ASN A 26 4.558 0.944 1.589 1.00 0.00 C ATOM 411 OD1 ASN A 26 5.394 1.181 0.739 1.00 0.00 O ATOM 412 ND2 ASN A 26 3.810 1.908 2.052 1.00 0.00 N ATOM 0 H ASN A 26 2.633 -2.224 1.115 1.00 0.00 H new ATOM 0 HA ASN A 26 5.268 -1.062 0.272 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.362 -0.594 2.529 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.056 -0.640 2.975 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.927 2.858 1.701 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.108 1.711 2.765 1.00 0.00 H new ATOM 419 N SER A 27 6.578 -2.951 1.307 1.00 0.00 N ATOM 420 CA SER A 27 7.339 -4.127 1.841 1.00 0.00 C ATOM 421 C SER A 27 7.594 -3.953 3.341 1.00 0.00 C ATOM 422 O SER A 27 7.288 -4.832 4.130 1.00 0.00 O ATOM 423 CB SER A 27 8.676 -4.240 1.106 1.00 0.00 C ATOM 424 OG SER A 27 8.941 -5.607 0.823 1.00 0.00 O ATOM 0 H SER A 27 7.109 -2.355 0.672 1.00 0.00 H new ATOM 0 HA SER A 27 6.753 -5.033 1.684 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.646 -3.664 0.181 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.476 -3.821 1.716 1.00 0.00 H new ATOM 0 HG SER A 27 9.124 -5.713 -0.134 1.00 0.00 H new ATOM 430 N HIS A 28 8.163 -2.830 3.727 1.00 0.00 N ATOM 431 CA HIS A 28 8.463 -2.573 5.170 1.00 0.00 C ATOM 432 C HIS A 28 7.170 -2.642 5.989 1.00 0.00 C ATOM 433 O HIS A 28 7.187 -3.025 7.147 1.00 0.00 O ATOM 434 CB HIS A 28 9.101 -1.185 5.319 1.00 0.00 C ATOM 435 CG HIS A 28 10.306 -1.270 6.219 1.00 0.00 C ATOM 436 ND1 HIS A 28 11.379 -0.403 6.100 1.00 0.00 N ATOM 437 CD2 HIS A 28 10.618 -2.113 7.258 1.00 0.00 C ATOM 438 CE1 HIS A 28 12.278 -0.739 7.042 1.00 0.00 C ATOM 439 NE2 HIS A 28 11.864 -1.775 7.776 1.00 0.00 N ATOM 0 H HIS A 28 8.433 -2.076 3.095 1.00 0.00 H new ATOM 0 HA HIS A 28 9.156 -3.330 5.537 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.393 -0.802 4.341 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.376 -0.484 5.732 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.991 -2.916 7.618 1.00 0.00 H new ATOM 0 HE1 HIS A 28 13.221 -0.232 7.187 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.356 -2.222 8.550 1.00 0.00 H new ATOM 447 N LEU A 29 6.055 -2.275 5.389 1.00 0.00 N ATOM 448 CA LEU A 29 4.743 -2.313 6.110 1.00 0.00 C ATOM 449 C LEU A 29 4.141 -3.716 6.014 1.00 0.00 C ATOM 450 O LEU A 29 3.374 -4.122 6.873 1.00 0.00 O ATOM 451 CB LEU A 29 3.782 -1.297 5.482 1.00 0.00 C ATOM 452 CG LEU A 29 2.505 -1.201 6.322 1.00 0.00 C ATOM 453 CD1 LEU A 29 2.654 -0.081 7.353 1.00 0.00 C ATOM 454 CD2 LEU A 29 1.315 -0.893 5.408 1.00 0.00 C ATOM 0 H LEU A 29 6.002 -1.949 4.424 1.00 0.00 H new ATOM 0 HA LEU A 29 4.902 -2.061 7.159 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.261 -0.320 5.420 1.00 0.00 H new ATOM 0 HB3 LEU A 29 3.536 -1.597 4.463 1.00 0.00 H new ATOM 0 HG LEU A 29 2.337 -2.148 6.835 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.745 -0.013 7.950 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.501 -0.296 8.004 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.822 0.866 6.840 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.406 -0.825 6.005 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.485 0.054 4.896 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.206 -1.689 4.672 1.00 0.00 H new ATOM 466 N HIS A 30 4.488 -4.455 4.980 1.00 0.00 N ATOM 467 CA HIS A 30 3.950 -5.843 4.804 1.00 0.00 C ATOM 468 C HIS A 30 2.426 -5.752 4.629 1.00 0.00 C ATOM 469 O HIS A 30 1.687 -6.652 5.005 1.00 0.00 O ATOM 470 CB HIS A 30 4.290 -6.673 6.055 1.00 0.00 C ATOM 471 CG HIS A 30 5.379 -7.651 5.729 1.00 0.00 C ATOM 472 ND1 HIS A 30 5.131 -8.975 5.406 1.00 0.00 N ATOM 473 CD2 HIS A 30 6.737 -7.493 5.669 1.00 0.00 C ATOM 474 CE1 HIS A 30 6.321 -9.559 5.166 1.00 0.00 C ATOM 475 NE2 HIS A 30 7.334 -8.699 5.312 1.00 0.00 N ATOM 0 H HIS A 30 5.127 -4.150 4.246 1.00 0.00 H new ATOM 0 HA HIS A 30 4.391 -6.321 3.929 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.608 -6.016 6.864 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.404 -7.203 6.404 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.265 -6.572 5.868 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.442 -10.596 4.889 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.329 -8.886 5.189 1.00 0.00 H new ATOM 483 N LYS A 31 1.964 -4.655 4.066 1.00 0.00 N ATOM 484 CA LYS A 31 0.497 -4.443 3.857 1.00 0.00 C ATOM 485 C LYS A 31 0.297 -3.367 2.792 1.00 0.00 C ATOM 486 O LYS A 31 1.237 -2.968 2.120 1.00 0.00 O ATOM 487 CB LYS A 31 -0.135 -3.990 5.180 1.00 0.00 C ATOM 488 CG LYS A 31 -0.717 -5.203 5.910 1.00 0.00 C ATOM 489 CD LYS A 31 -1.753 -4.739 6.938 1.00 0.00 C ATOM 490 CE LYS A 31 -1.689 -5.641 8.173 1.00 0.00 C ATOM 491 NZ LYS A 31 -2.681 -6.748 8.038 1.00 0.00 N ATOM 0 H LYS A 31 2.553 -3.889 3.739 1.00 0.00 H new ATOM 0 HA LYS A 31 0.025 -5.369 3.529 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.613 -3.501 5.804 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.919 -3.257 4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.180 -5.883 5.194 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.079 -5.757 6.407 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.562 -3.704 7.221 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.752 -4.771 6.503 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.685 -6.051 8.285 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.898 -5.060 9.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.636 -7.359 8.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.637 -6.349 7.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.462 -7.309 7.190 1.00 0.00 H new ATOM 505 N CYS A 32 -0.920 -2.900 2.636 1.00 0.00 N ATOM 506 CA CYS A 32 -1.209 -1.845 1.616 1.00 0.00 C ATOM 507 C CYS A 32 -1.139 -0.471 2.270 1.00 0.00 C ATOM 508 O CYS A 32 -1.388 -0.321 3.455 1.00 0.00 O ATOM 509 CB CYS A 32 -2.613 -2.029 1.043 1.00 0.00 C ATOM 510 SG CYS A 32 -2.839 -0.884 -0.333 1.00 0.00 S ATOM 0 H CYS A 32 -1.729 -3.207 3.176 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.472 -1.928 0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.750 -3.056 0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.362 -1.844 1.814 1.00 0.00 H new ATOM 515 N GLN A 33 -0.820 0.530 1.484 1.00 0.00 N ATOM 516 CA GLN A 33 -0.741 1.927 1.997 1.00 0.00 C ATOM 517 C GLN A 33 -1.353 2.844 0.947 1.00 0.00 C ATOM 518 O GLN A 33 -1.336 2.536 -0.236 1.00 0.00 O ATOM 519 CB GLN A 33 0.722 2.317 2.239 1.00 0.00 C ATOM 520 CG GLN A 33 0.784 3.736 2.818 1.00 0.00 C ATOM 521 CD GLN A 33 2.176 3.995 3.399 1.00 0.00 C ATOM 522 OE1 GLN A 33 3.087 4.362 2.684 1.00 0.00 O ATOM 523 NE2 GLN A 33 2.378 3.823 4.677 1.00 0.00 N ATOM 0 H GLN A 33 -0.608 0.431 0.491 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.279 2.014 2.941 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.189 1.612 2.927 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.282 2.269 1.305 1.00 0.00 H new ATOM 0 HG2 GLN A 33 0.562 4.467 2.040 1.00 0.00 H new ATOM 0 HG3 GLN A 33 0.027 3.856 3.593 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.613 3.515 5.277 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.301 3.997 5.075 1.00 0.00 H new ATOM 532 N LYS A 34 -1.895 3.959 1.373 1.00 0.00 N ATOM 533 CA LYS A 34 -2.518 4.911 0.412 1.00 0.00 C ATOM 534 C LYS A 34 -1.537 6.050 0.137 1.00 0.00 C ATOM 535 O LYS A 34 -0.752 6.417 0.999 1.00 0.00 O ATOM 536 CB LYS A 34 -3.829 5.454 1.009 1.00 0.00 C ATOM 537 CG LYS A 34 -3.547 6.377 2.206 1.00 0.00 C ATOM 538 CD LYS A 34 -4.839 6.600 3.000 1.00 0.00 C ATOM 539 CE LYS A 34 -5.588 7.824 2.458 1.00 0.00 C ATOM 540 NZ LYS A 34 -6.834 7.381 1.766 1.00 0.00 N ATOM 0 H LYS A 34 -1.931 4.248 2.350 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.748 4.406 -0.526 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.382 6.001 0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.460 4.624 1.326 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.786 5.934 2.848 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.153 7.332 1.857 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.474 5.716 2.932 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.606 6.745 4.055 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.835 8.503 3.274 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.952 8.376 1.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.140 8.117 1.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.648 6.498 1.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.583 7.219 2.469 1.00 0.00 H new ATOM 554 N PHE A 35 -1.585 6.608 -1.049 1.00 0.00 N ATOM 555 CA PHE A 35 -0.671 7.728 -1.397 1.00 0.00 C ATOM 556 C PHE A 35 -1.437 8.773 -2.222 1.00 0.00 C ATOM 557 O PHE A 35 -2.574 8.548 -2.626 1.00 0.00 O ATOM 558 CB PHE A 35 0.571 7.174 -2.135 1.00 0.00 C ATOM 559 CG PHE A 35 0.325 6.955 -3.616 1.00 0.00 C ATOM 560 CD1 PHE A 35 0.391 8.035 -4.503 1.00 0.00 C ATOM 561 CD2 PHE A 35 0.065 5.670 -4.100 1.00 0.00 C ATOM 562 CE1 PHE A 35 0.192 7.831 -5.873 1.00 0.00 C ATOM 563 CE2 PHE A 35 -0.128 5.463 -5.469 1.00 0.00 C ATOM 564 CZ PHE A 35 -0.066 6.543 -6.357 1.00 0.00 C ATOM 0 H PHE A 35 -2.225 6.329 -1.793 1.00 0.00 H new ATOM 0 HA PHE A 35 -0.312 8.226 -0.496 1.00 0.00 H new ATOM 0 HB2 PHE A 35 1.403 7.867 -2.008 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.869 6.231 -1.677 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.596 9.028 -4.130 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.013 4.836 -3.416 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.237 8.666 -6.556 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.325 4.469 -5.842 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.217 6.383 -7.414 1.00 0.00 H new ATOM 574 N ASN A 36 -0.822 9.912 -2.443 1.00 0.00 N ATOM 575 CA ASN A 36 -1.483 11.013 -3.205 1.00 0.00 C ATOM 576 C ASN A 36 -1.053 10.956 -4.670 1.00 0.00 C ATOM 577 O ASN A 36 0.125 11.034 -4.980 1.00 0.00 O ATOM 578 CB ASN A 36 -1.064 12.354 -2.602 1.00 0.00 C ATOM 579 CG ASN A 36 -2.218 13.348 -2.707 1.00 0.00 C ATOM 580 OD1 ASN A 36 -2.292 14.115 -3.645 1.00 0.00 O ATOM 581 ND2 ASN A 36 -3.133 13.368 -1.775 1.00 0.00 N ATOM 0 H ASN A 36 0.122 10.125 -2.122 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.566 10.902 -3.146 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.779 12.221 -1.558 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.189 12.741 -3.124 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.909 14.028 -1.836 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.072 12.724 -0.986 1.00 0.00 H new ATOM 588 N TYR A 37 -2.010 10.818 -5.565 1.00 0.00 N ATOM 589 CA TYR A 37 -1.699 10.745 -7.025 1.00 0.00 C ATOM 590 C TYR A 37 -2.281 11.968 -7.736 1.00 0.00 C ATOM 591 O TYR A 37 -3.335 12.460 -7.369 1.00 0.00 O ATOM 592 CB TYR A 37 -2.315 9.469 -7.610 1.00 0.00 C ATOM 593 CG TYR A 37 -1.848 9.281 -9.035 1.00 0.00 C ATOM 594 CD1 TYR A 37 -0.482 9.333 -9.342 1.00 0.00 C ATOM 595 CD2 TYR A 37 -2.785 9.055 -10.052 1.00 0.00 C ATOM 596 CE1 TYR A 37 -0.055 9.162 -10.664 1.00 0.00 C ATOM 597 CE2 TYR A 37 -2.356 8.883 -11.373 1.00 0.00 C ATOM 598 CZ TYR A 37 -0.992 8.937 -11.680 1.00 0.00 C ATOM 599 OH TYR A 37 -0.572 8.771 -12.984 1.00 0.00 O ATOM 0 H TYR A 37 -3.002 10.753 -5.338 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.618 10.728 -7.167 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.029 8.607 -7.007 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -3.403 9.532 -7.580 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.241 9.505 -8.559 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.838 9.014 -9.816 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.998 9.204 -10.901 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.079 8.708 -12.156 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.350 8.624 -13.562 1.00 0.00 H new ATOM 609 N GLY A 38 -1.593 12.454 -8.748 1.00 0.00 N ATOM 610 CA GLY A 38 -2.079 13.649 -9.508 1.00 0.00 C ATOM 611 C GLY A 38 -3.200 13.228 -10.460 1.00 0.00 C ATOM 612 O GLY A 38 -4.250 13.847 -10.503 1.00 0.00 O ATOM 0 H GLY A 38 -0.709 12.068 -9.080 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -2.441 14.410 -8.817 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.258 14.094 -10.070 1.00 0.00 H new ATOM 616 N GLY A 39 -2.973 12.176 -11.219 1.00 0.00 N ATOM 617 CA GLY A 39 -4.004 11.681 -12.185 1.00 0.00 C ATOM 618 C GLY A 39 -3.370 11.521 -13.570 1.00 0.00 C ATOM 619 O GLY A 39 -3.733 10.633 -14.323 1.00 0.00 O ATOM 0 H GLY A 39 -2.107 11.637 -11.207 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.408 10.727 -11.846 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.838 12.381 -12.234 1.00 0.00 H new ATOM 623 N CYS A 40 -2.425 12.380 -13.897 1.00 0.00 N ATOM 624 CA CYS A 40 -1.742 12.309 -15.232 1.00 0.00 C ATOM 625 C CYS A 40 -0.309 11.820 -15.029 1.00 0.00 C ATOM 626 O CYS A 40 0.403 12.326 -14.178 1.00 0.00 O ATOM 627 CB CYS A 40 -1.698 13.696 -15.893 1.00 0.00 C ATOM 628 SG CYS A 40 -3.168 14.667 -15.456 1.00 0.00 S ATOM 0 H CYS A 40 -2.097 13.131 -13.290 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.297 11.626 -15.875 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.800 14.226 -15.577 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.638 13.586 -16.976 1.00 0.00 H new ATOM 633 N GLY A 41 0.111 10.844 -15.809 1.00 0.00 N ATOM 634 CA GLY A 41 1.501 10.299 -15.684 1.00 0.00 C ATOM 635 C GLY A 41 1.683 9.668 -14.302 1.00 0.00 C ATOM 636 O GLY A 41 1.535 10.329 -13.286 1.00 0.00 O ATOM 0 H GLY A 41 -0.457 10.401 -16.531 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.682 9.556 -16.461 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.230 11.097 -15.829 1.00 0.00 H new ATOM 640 N GLY A 42 2.004 8.393 -14.263 1.00 0.00 N ATOM 641 CA GLY A 42 2.205 7.685 -12.958 1.00 0.00 C ATOM 642 C GLY A 42 2.643 6.244 -13.222 1.00 0.00 C ATOM 643 O GLY A 42 2.211 5.627 -14.182 1.00 0.00 O ATOM 0 H GLY A 42 2.136 7.809 -15.089 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.958 8.202 -12.364 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.281 7.695 -12.380 1.00 0.00 H new ATOM 647 N ASN A 43 3.497 5.714 -12.373 1.00 0.00 N ATOM 648 CA ASN A 43 3.988 4.310 -12.544 1.00 0.00 C ATOM 649 C ASN A 43 2.823 3.331 -12.352 1.00 0.00 C ATOM 650 O ASN A 43 1.678 3.737 -12.236 1.00 0.00 O ATOM 651 CB ASN A 43 5.075 4.025 -11.506 1.00 0.00 C ATOM 652 CG ASN A 43 6.440 4.408 -12.079 1.00 0.00 C ATOM 653 OD1 ASN A 43 6.593 5.466 -12.657 1.00 0.00 O ATOM 654 ND2 ASN A 43 7.445 3.588 -11.941 1.00 0.00 N ATOM 0 H ASN A 43 3.877 6.202 -11.562 1.00 0.00 H new ATOM 0 HA ASN A 43 4.399 4.186 -13.546 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.880 4.590 -10.595 1.00 0.00 H new ATOM 0 HB3 ASN A 43 5.066 2.969 -11.235 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.360 3.835 -12.318 1.00 0.00 H new ATOM 0 HD22 ASN A 43 7.316 2.700 -11.456 1.00 0.00 H new ATOM 661 N ALA A 44 3.118 2.047 -12.324 1.00 0.00 N ATOM 662 CA ALA A 44 2.052 1.008 -12.146 1.00 0.00 C ATOM 663 C ALA A 44 1.668 0.902 -10.666 1.00 0.00 C ATOM 664 O ALA A 44 0.545 0.552 -10.341 1.00 0.00 O ATOM 665 CB ALA A 44 2.577 -0.343 -12.637 1.00 0.00 C ATOM 0 H ALA A 44 4.063 1.674 -12.418 1.00 0.00 H new ATOM 0 HA ALA A 44 1.171 1.292 -12.722 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.805 -1.102 -12.509 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.842 -0.269 -13.692 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.459 -0.622 -12.060 1.00 0.00 H new ATOM 671 N ASN A 45 2.594 1.199 -9.778 1.00 0.00 N ATOM 672 CA ASN A 45 2.311 1.124 -8.308 1.00 0.00 C ATOM 673 C ASN A 45 1.194 2.121 -7.954 1.00 0.00 C ATOM 674 O ASN A 45 1.459 3.256 -7.580 1.00 0.00 O ATOM 675 CB ASN A 45 3.588 1.474 -7.527 1.00 0.00 C ATOM 676 CG ASN A 45 4.258 0.201 -7.011 1.00 0.00 C ATOM 677 OD1 ASN A 45 5.055 -0.396 -7.700 1.00 0.00 O ATOM 678 ND2 ASN A 45 3.973 -0.236 -5.815 1.00 0.00 N ATOM 0 H ASN A 45 3.542 1.493 -10.014 1.00 0.00 H new ATOM 0 HA ASN A 45 1.991 0.116 -8.044 1.00 0.00 H new ATOM 0 HB2 ASN A 45 4.277 2.021 -8.170 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.343 2.129 -6.691 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.422 -1.081 -5.460 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.302 0.267 -5.235 1.00 0.00 H new ATOM 685 N ASN A 46 -0.055 1.703 -8.068 1.00 0.00 N ATOM 686 CA ASN A 46 -1.198 2.617 -7.738 1.00 0.00 C ATOM 687 C ASN A 46 -2.538 1.902 -7.937 1.00 0.00 C ATOM 688 O ASN A 46 -2.844 1.415 -9.012 1.00 0.00 O ATOM 689 CB ASN A 46 -1.142 3.859 -8.631 1.00 0.00 C ATOM 690 CG ASN A 46 -1.148 3.437 -10.102 1.00 0.00 C ATOM 691 OD1 ASN A 46 -0.144 2.996 -10.625 1.00 0.00 O ATOM 692 ND2 ASN A 46 -2.247 3.557 -10.797 1.00 0.00 N ATOM 0 H ASN A 46 -0.326 0.769 -8.375 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.112 2.913 -6.693 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.995 4.506 -8.425 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.244 4.436 -8.412 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.262 3.280 -11.779 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.090 3.927 -10.358 1.00 0.00 H new ATOM 699 N PHE A 47 -3.328 1.852 -6.889 1.00 0.00 N ATOM 700 CA PHE A 47 -4.674 1.185 -6.947 1.00 0.00 C ATOM 701 C PHE A 47 -5.751 2.177 -6.477 1.00 0.00 C ATOM 702 O PHE A 47 -5.541 3.379 -6.514 1.00 0.00 O ATOM 703 CB PHE A 47 -4.679 -0.050 -6.038 1.00 0.00 C ATOM 704 CG PHE A 47 -3.524 -0.950 -6.384 1.00 0.00 C ATOM 705 CD1 PHE A 47 -3.395 -1.472 -7.676 1.00 0.00 C ATOM 706 CD2 PHE A 47 -2.583 -1.266 -5.405 1.00 0.00 C ATOM 707 CE1 PHE A 47 -2.322 -2.314 -7.987 1.00 0.00 C ATOM 708 CE2 PHE A 47 -1.506 -2.106 -5.712 1.00 0.00 C ATOM 709 CZ PHE A 47 -1.376 -2.631 -7.003 1.00 0.00 C ATOM 0 H PHE A 47 -3.094 2.251 -5.980 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.884 0.875 -7.971 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.611 0.257 -4.994 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -5.619 -0.591 -6.151 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -4.124 -1.225 -8.433 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.685 -0.862 -4.409 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -2.223 -2.719 -8.983 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.776 -2.349 -4.954 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.547 -3.280 -7.241 1.00 0.00 H new ATOM 719 N LYS A 48 -6.898 1.680 -6.043 1.00 0.00 N ATOM 720 CA LYS A 48 -8.000 2.576 -5.571 1.00 0.00 C ATOM 721 C LYS A 48 -8.292 2.327 -4.083 1.00 0.00 C ATOM 722 O LYS A 48 -8.871 3.175 -3.421 1.00 0.00 O ATOM 723 CB LYS A 48 -9.261 2.299 -6.393 1.00 0.00 C ATOM 724 CG LYS A 48 -10.082 3.584 -6.522 1.00 0.00 C ATOM 725 CD LYS A 48 -9.484 4.468 -7.620 1.00 0.00 C ATOM 726 CE LYS A 48 -10.256 5.789 -7.708 1.00 0.00 C ATOM 727 NZ LYS A 48 -10.729 5.996 -9.105 1.00 0.00 N ATOM 0 H LYS A 48 -7.111 0.684 -5.999 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.694 3.614 -5.699 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.989 1.928 -7.381 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.856 1.522 -5.914 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -11.118 3.343 -6.759 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.089 4.120 -5.573 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -8.433 4.665 -7.408 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -9.524 3.949 -8.578 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -11.105 5.773 -7.024 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -9.616 6.617 -7.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -11.253 6.892 -9.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -9.911 6.029 -9.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -11.353 5.211 -9.380 1.00 0.00 H new ATOM 741 N THR A 49 -7.901 1.178 -3.554 1.00 0.00 N ATOM 742 CA THR A 49 -8.153 0.866 -2.114 1.00 0.00 C ATOM 743 C THR A 49 -7.358 -0.376 -1.706 1.00 0.00 C ATOM 744 O THR A 49 -6.768 -1.056 -2.531 1.00 0.00 O ATOM 745 CB THR A 49 -9.649 0.605 -1.873 1.00 0.00 C ATOM 746 OG1 THR A 49 -10.261 0.124 -3.063 1.00 0.00 O ATOM 747 CG2 THR A 49 -10.331 1.901 -1.434 1.00 0.00 C ATOM 0 H THR A 49 -7.415 0.444 -4.070 1.00 0.00 H new ATOM 0 HA THR A 49 -7.838 1.721 -1.516 1.00 0.00 H new ATOM 0 HB THR A 49 -9.756 -0.147 -1.091 1.00 0.00 H new ATOM 0 HG1 THR A 49 -11.056 -0.401 -2.833 1.00 0.00 H new ATOM 0 HG21 THR A 49 -11.391 1.715 -1.264 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.873 2.259 -0.512 1.00 0.00 H new ATOM 0 HG23 THR A 49 -10.216 2.655 -2.213 1.00 0.00 H new ATOM 755 N ILE A 50 -7.347 -0.652 -0.427 1.00 0.00 N ATOM 756 CA ILE A 50 -6.603 -1.826 0.127 1.00 0.00 C ATOM 757 C ILE A 50 -7.143 -3.137 -0.462 1.00 0.00 C ATOM 758 O ILE A 50 -6.430 -4.125 -0.524 1.00 0.00 O ATOM 759 CB ILE A 50 -6.767 -1.854 1.651 1.00 0.00 C ATOM 760 CG1 ILE A 50 -8.258 -1.815 2.011 1.00 0.00 C ATOM 761 CG2 ILE A 50 -6.052 -0.650 2.277 1.00 0.00 C ATOM 762 CD1 ILE A 50 -8.430 -2.112 3.502 1.00 0.00 C ATOM 0 H ILE A 50 -7.836 -0.098 0.276 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.550 -1.730 -0.138 1.00 0.00 H new ATOM 0 HB ILE A 50 -6.326 -2.772 2.040 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -8.675 -0.836 1.774 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -8.806 -2.547 1.418 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.173 -0.677 3.360 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -4.991 -0.688 2.030 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.483 0.272 1.887 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -9.489 -2.084 3.759 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -8.028 -3.100 3.725 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -7.896 -1.363 4.086 1.00 0.00 H new ATOM 774 N ASP A 51 -8.394 -3.154 -0.876 1.00 0.00 N ATOM 775 CA ASP A 51 -8.995 -4.407 -1.453 1.00 0.00 C ATOM 776 C ASP A 51 -8.229 -4.825 -2.708 1.00 0.00 C ATOM 777 O ASP A 51 -7.770 -5.953 -2.799 1.00 0.00 O ATOM 778 CB ASP A 51 -10.478 -4.186 -1.793 1.00 0.00 C ATOM 779 CG ASP A 51 -10.673 -2.844 -2.504 1.00 0.00 C ATOM 780 OD1 ASP A 51 -10.497 -2.803 -3.711 1.00 0.00 O ATOM 781 OD2 ASP A 51 -10.997 -1.883 -1.828 1.00 0.00 O ATOM 0 H ASP A 51 -9.025 -2.353 -0.839 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.923 -5.201 -0.709 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -10.836 -4.996 -2.429 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -11.074 -4.210 -0.880 1.00 0.00 H new ATOM 786 N GLU A 52 -8.071 -3.929 -3.663 1.00 0.00 N ATOM 787 CA GLU A 52 -7.314 -4.268 -4.909 1.00 0.00 C ATOM 788 C GLU A 52 -5.869 -4.591 -4.523 1.00 0.00 C ATOM 789 O GLU A 52 -5.217 -5.412 -5.147 1.00 0.00 O ATOM 790 CB GLU A 52 -7.346 -3.081 -5.877 1.00 0.00 C ATOM 791 CG GLU A 52 -7.570 -3.588 -7.306 1.00 0.00 C ATOM 792 CD GLU A 52 -6.728 -2.766 -8.284 1.00 0.00 C ATOM 793 OE1 GLU A 52 -6.943 -1.568 -8.357 1.00 0.00 O ATOM 794 OE2 GLU A 52 -5.883 -3.349 -8.943 1.00 0.00 O ATOM 0 H GLU A 52 -8.436 -2.977 -3.628 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.768 -5.128 -5.402 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -8.142 -2.391 -5.596 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -6.409 -2.527 -5.820 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -7.299 -4.642 -7.375 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -8.625 -3.512 -7.568 1.00 0.00 H new ATOM 801 N CYS A 53 -5.382 -3.951 -3.478 1.00 0.00 N ATOM 802 CA CYS A 53 -3.988 -4.191 -2.988 1.00 0.00 C ATOM 803 C CYS A 53 -3.806 -5.675 -2.669 1.00 0.00 C ATOM 804 O CYS A 53 -2.831 -6.292 -3.068 1.00 0.00 O ATOM 805 CB CYS A 53 -3.781 -3.385 -1.700 1.00 0.00 C ATOM 806 SG CYS A 53 -2.626 -2.027 -1.985 1.00 0.00 S ATOM 0 H CYS A 53 -5.905 -3.262 -2.938 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.271 -3.889 -3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.736 -2.991 -1.353 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.399 -4.036 -0.914 1.00 0.00 H new ATOM 811 N GLN A 54 -4.736 -6.228 -1.925 1.00 0.00 N ATOM 812 CA GLN A 54 -4.655 -7.661 -1.518 1.00 0.00 C ATOM 813 C GLN A 54 -4.725 -8.580 -2.742 1.00 0.00 C ATOM 814 O GLN A 54 -3.995 -9.554 -2.832 1.00 0.00 O ATOM 815 CB GLN A 54 -5.819 -7.982 -0.569 1.00 0.00 C ATOM 816 CG GLN A 54 -5.682 -9.422 -0.055 1.00 0.00 C ATOM 817 CD GLN A 54 -6.918 -9.796 0.769 1.00 0.00 C ATOM 818 OE1 GLN A 54 -6.904 -9.707 1.980 1.00 0.00 O ATOM 819 NE2 GLN A 54 -7.993 -10.217 0.158 1.00 0.00 N ATOM 0 H GLN A 54 -5.559 -5.735 -1.579 1.00 0.00 H new ATOM 0 HA GLN A 54 -3.703 -7.829 -1.015 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -5.821 -7.285 0.269 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -6.769 -7.859 -1.088 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.571 -10.109 -0.894 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.784 -9.517 0.555 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.005 -10.292 -0.859 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -8.820 -10.471 0.698 1.00 0.00 H new ATOM 828 N ARG A 55 -5.621 -8.296 -3.656 1.00 0.00 N ATOM 829 CA ARG A 55 -5.801 -9.164 -4.864 1.00 0.00 C ATOM 830 C ARG A 55 -4.568 -9.160 -5.785 1.00 0.00 C ATOM 831 O ARG A 55 -4.275 -10.169 -6.408 1.00 0.00 O ATOM 832 CB ARG A 55 -7.016 -8.665 -5.650 1.00 0.00 C ATOM 833 CG ARG A 55 -8.294 -9.004 -4.877 1.00 0.00 C ATOM 834 CD ARG A 55 -8.752 -10.418 -5.239 1.00 0.00 C ATOM 835 NE ARG A 55 -8.298 -11.370 -4.188 1.00 0.00 N ATOM 836 CZ ARG A 55 -7.786 -12.521 -4.528 1.00 0.00 C ATOM 837 NH1 ARG A 55 -8.338 -13.227 -5.477 1.00 0.00 N ATOM 838 NH2 ARG A 55 -6.720 -12.964 -3.920 1.00 0.00 N ATOM 0 H ARG A 55 -6.244 -7.489 -3.616 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.945 -10.188 -4.519 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.946 -7.588 -5.805 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -7.040 -9.128 -6.636 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.112 -8.933 -3.805 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.077 -8.285 -5.116 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.838 -10.449 -5.328 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.344 -10.707 -6.208 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.387 -11.122 -3.203 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.170 -12.879 -5.953 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -7.937 -14.127 -5.742 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -6.288 -12.411 -3.180 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -6.319 -13.864 -4.185 1.00 0.00 H new ATOM 852 N THR A 56 -3.881 -8.041 -5.918 1.00 0.00 N ATOM 853 CA THR A 56 -2.703 -7.980 -6.859 1.00 0.00 C ATOM 854 C THR A 56 -1.350 -8.257 -6.172 1.00 0.00 C ATOM 855 O THR A 56 -0.572 -9.054 -6.673 1.00 0.00 O ATOM 856 CB THR A 56 -2.662 -6.611 -7.552 1.00 0.00 C ATOM 857 OG1 THR A 56 -1.589 -6.592 -8.484 1.00 0.00 O ATOM 858 CG2 THR A 56 -2.460 -5.491 -6.530 1.00 0.00 C ATOM 0 H THR A 56 -4.082 -7.174 -5.420 1.00 0.00 H new ATOM 0 HA THR A 56 -2.849 -8.775 -7.590 1.00 0.00 H new ATOM 0 HB THR A 56 -3.611 -6.450 -8.064 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.559 -5.720 -8.931 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.434 -4.530 -7.044 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.283 -5.498 -5.815 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.519 -5.646 -6.002 1.00 0.00 H new ATOM 866 N CYS A 57 -1.041 -7.588 -5.075 1.00 0.00 N ATOM 867 CA CYS A 57 0.293 -7.793 -4.408 1.00 0.00 C ATOM 868 C CYS A 57 0.222 -8.841 -3.295 1.00 0.00 C ATOM 869 O CYS A 57 1.203 -9.524 -3.039 1.00 0.00 O ATOM 870 CB CYS A 57 0.776 -6.465 -3.819 1.00 0.00 C ATOM 871 SG CYS A 57 2.529 -6.603 -3.376 1.00 0.00 S ATOM 0 H CYS A 57 -1.653 -6.913 -4.617 1.00 0.00 H new ATOM 0 HA CYS A 57 0.990 -8.153 -5.164 1.00 0.00 H new ATOM 0 HB2 CYS A 57 0.635 -5.661 -4.542 1.00 0.00 H new ATOM 0 HB3 CYS A 57 0.186 -6.209 -2.939 1.00 0.00 H new ATOM 876 N ALA A 58 -0.904 -8.965 -2.618 1.00 0.00 N ATOM 877 CA ALA A 58 -1.008 -9.962 -1.504 1.00 0.00 C ATOM 878 C ALA A 58 -1.395 -11.332 -2.057 1.00 0.00 C ATOM 879 O ALA A 58 -2.517 -11.548 -2.482 1.00 0.00 O ATOM 880 CB ALA A 58 -2.048 -9.504 -0.482 1.00 0.00 C ATOM 0 H ALA A 58 -1.749 -8.420 -2.791 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.037 -10.038 -1.014 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.115 -10.236 0.323 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -1.753 -8.539 -0.070 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.019 -9.410 -0.968 1.00 0.00 H new