USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=8 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= -3.32! C(o=-3.3!,f=-5.5!) USER MOD Set 1.2: A 33 GLN : amide:sc= 0 X(o=-3.3,f=-3.3) USER MOD Set 2.1: A 25 TYR OH : rot -6:sc= -0.857 USER MOD Set 2.2: A 30 HIS : no HD1:sc= 0 X(o=-0.86,f=-1.1) USER MOD Single : A 5 THR OG1 : rot 22:sc= 0.657 USER MOD Single : A 8 ASN : amide:sc= -0.327 X(o=-0.33,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0928 USER MOD Single : A 17 ASN : amide:sc= -3.08! C(o=-3.1!,f=-4.9!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.206 X(o=-0.21,f=-0.35) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -1.67 K(o=-1.7,f=-5.1!) USER MOD Single : A 37 TYR OH : rot 180:sc=-7.93e-05 USER MOD Single : A 43 ASN : amide:sc= -3.05 K(o=-3,f=-12!) USER MOD Single : A 45 ASN : amide:sc= -2.76 K(o=-2.8,f=-8.9!) USER MOD Single : A 46 ASN : amide:sc= -3.42 K(o=-3.4,f=-2.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.239 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 8.259 -7.327 -8.937 1.00 0.00 N ATOM 78 CA THR A 5 8.316 -6.916 -7.500 1.00 0.00 C ATOM 79 C THR A 5 7.966 -5.425 -7.376 1.00 0.00 C ATOM 80 O THR A 5 8.298 -4.785 -6.394 1.00 0.00 O ATOM 81 CB THR A 5 9.722 -7.169 -6.927 1.00 0.00 C ATOM 82 OG1 THR A 5 10.337 -8.264 -7.598 1.00 0.00 O ATOM 83 CG2 THR A 5 9.606 -7.488 -5.438 1.00 0.00 C ATOM 0 HA THR A 5 7.595 -7.507 -6.935 1.00 0.00 H new ATOM 0 HB THR A 5 10.333 -6.278 -7.071 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.917 -8.388 -8.474 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.599 -7.668 -5.026 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.146 -6.646 -4.920 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.990 -8.377 -5.303 1.00 0.00 H new ATOM 91 N PHE A 6 7.297 -4.877 -8.378 1.00 0.00 N ATOM 92 CA PHE A 6 6.891 -3.433 -8.387 1.00 0.00 C ATOM 93 C PHE A 6 6.367 -2.986 -7.003 1.00 0.00 C ATOM 94 O PHE A 6 6.501 -1.834 -6.629 1.00 0.00 O ATOM 95 CB PHE A 6 5.793 -3.242 -9.448 1.00 0.00 C ATOM 96 CG PHE A 6 4.566 -4.046 -9.069 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.544 -5.439 -9.236 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.458 -3.392 -8.521 1.00 0.00 C ATOM 99 CE1 PHE A 6 3.419 -6.172 -8.857 1.00 0.00 C ATOM 100 CE2 PHE A 6 2.326 -4.127 -8.147 1.00 0.00 C ATOM 101 CZ PHE A 6 2.307 -5.518 -8.314 1.00 0.00 C ATOM 0 H PHE A 6 7.011 -5.392 -9.211 1.00 0.00 H new ATOM 0 HA PHE A 6 7.762 -2.821 -8.623 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.535 -2.186 -9.532 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.159 -3.559 -10.424 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.400 -5.945 -9.659 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.475 -2.321 -8.386 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.406 -7.245 -8.983 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.468 -3.622 -7.730 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.435 -6.085 -8.024 1.00 0.00 H new ATOM 111 N CYS A 7 5.777 -3.899 -6.245 1.00 0.00 N ATOM 112 CA CYS A 7 5.245 -3.552 -4.875 1.00 0.00 C ATOM 113 C CYS A 7 6.340 -2.826 -4.078 1.00 0.00 C ATOM 114 O CYS A 7 6.057 -1.948 -3.281 1.00 0.00 O ATOM 115 CB CYS A 7 4.829 -4.833 -4.141 1.00 0.00 C ATOM 116 SG CYS A 7 3.217 -5.403 -4.750 1.00 0.00 S ATOM 0 H CYS A 7 5.642 -4.872 -6.520 1.00 0.00 H new ATOM 0 HA CYS A 7 4.375 -2.903 -4.974 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.579 -5.609 -4.293 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.776 -4.646 -3.068 1.00 0.00 H new ATOM 121 N ASN A 8 7.584 -3.176 -4.330 1.00 0.00 N ATOM 122 CA ASN A 8 8.737 -2.509 -3.647 1.00 0.00 C ATOM 123 C ASN A 8 9.105 -1.261 -4.458 1.00 0.00 C ATOM 124 O ASN A 8 9.489 -0.240 -3.915 1.00 0.00 O ATOM 125 CB ASN A 8 9.932 -3.466 -3.614 1.00 0.00 C ATOM 126 CG ASN A 8 9.865 -4.338 -2.358 1.00 0.00 C ATOM 127 OD1 ASN A 8 10.844 -4.485 -1.655 1.00 0.00 O ATOM 128 ND2 ASN A 8 8.742 -4.926 -2.045 1.00 0.00 N ATOM 0 H ASN A 8 7.849 -3.907 -4.990 1.00 0.00 H new ATOM 0 HA ASN A 8 8.472 -2.237 -2.625 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.931 -4.095 -4.504 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.863 -2.900 -3.625 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.687 -5.509 -1.210 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.920 -4.802 -2.636 1.00 0.00 H new ATOM 135 N LEU A 9 8.963 -1.360 -5.765 1.00 0.00 N ATOM 136 CA LEU A 9 9.263 -0.223 -6.690 1.00 0.00 C ATOM 137 C LEU A 9 8.411 0.988 -6.292 1.00 0.00 C ATOM 138 O LEU A 9 7.195 0.893 -6.220 1.00 0.00 O ATOM 139 CB LEU A 9 8.898 -0.679 -8.110 1.00 0.00 C ATOM 140 CG LEU A 9 9.094 0.449 -9.132 1.00 0.00 C ATOM 141 CD1 LEU A 9 10.380 0.206 -9.927 1.00 0.00 C ATOM 142 CD2 LEU A 9 7.899 0.455 -10.093 1.00 0.00 C ATOM 0 H LEU A 9 8.643 -2.206 -6.236 1.00 0.00 H new ATOM 0 HA LEU A 9 10.315 0.060 -6.640 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.514 -1.534 -8.388 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.861 -1.013 -8.130 1.00 0.00 H new ATOM 0 HG LEU A 9 9.166 1.406 -8.616 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.517 1.008 -10.652 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.230 0.184 -9.245 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.310 -0.748 -10.450 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.025 1.252 -10.825 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.841 -0.504 -10.607 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.980 0.621 -9.530 1.00 0.00 H new ATOM 154 N LEU A 10 9.042 2.118 -6.040 1.00 0.00 N ATOM 155 CA LEU A 10 8.281 3.345 -5.650 1.00 0.00 C ATOM 156 C LEU A 10 7.672 3.978 -6.918 1.00 0.00 C ATOM 157 O LEU A 10 8.386 4.165 -7.888 1.00 0.00 O ATOM 158 CB LEU A 10 9.221 4.348 -4.984 1.00 0.00 C ATOM 159 CG LEU A 10 8.393 5.437 -4.298 1.00 0.00 C ATOM 160 CD1 LEU A 10 7.876 4.912 -2.954 1.00 0.00 C ATOM 161 CD2 LEU A 10 9.260 6.686 -4.072 1.00 0.00 C ATOM 0 H LEU A 10 10.054 2.238 -6.089 1.00 0.00 H new ATOM 0 HA LEU A 10 7.490 3.078 -4.949 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.854 3.842 -4.255 1.00 0.00 H new ATOM 0 HB3 LEU A 10 9.883 4.792 -5.727 1.00 0.00 H new ATOM 0 HG LEU A 10 7.547 5.703 -4.932 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.286 5.686 -2.464 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.254 4.033 -3.122 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.720 4.643 -2.319 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.666 7.458 -3.583 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.111 6.429 -3.441 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.620 7.058 -5.031 1.00 0.00 H new ATOM 173 N PRO A 11 6.375 4.287 -6.896 1.00 0.00 N ATOM 174 CA PRO A 11 5.694 4.888 -8.061 1.00 0.00 C ATOM 175 C PRO A 11 5.981 6.390 -8.129 1.00 0.00 C ATOM 176 O PRO A 11 6.811 6.902 -7.395 1.00 0.00 O ATOM 177 CB PRO A 11 4.209 4.635 -7.787 1.00 0.00 C ATOM 178 CG PRO A 11 4.074 4.437 -6.260 1.00 0.00 C ATOM 179 CD PRO A 11 5.474 4.072 -5.735 1.00 0.00 C ATOM 0 HA PRO A 11 6.025 4.467 -9.011 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.603 5.476 -8.125 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.859 3.754 -8.325 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.707 5.346 -5.783 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.358 3.647 -6.034 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.758 4.701 -4.891 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.511 3.039 -5.390 1.00 0.00 H new ATOM 187 N GLU A 12 5.290 7.090 -9.006 1.00 0.00 N ATOM 188 CA GLU A 12 5.490 8.567 -9.148 1.00 0.00 C ATOM 189 C GLU A 12 4.140 9.240 -9.390 1.00 0.00 C ATOM 190 O GLU A 12 3.303 8.723 -10.113 1.00 0.00 O ATOM 191 CB GLU A 12 6.419 8.851 -10.330 1.00 0.00 C ATOM 192 CG GLU A 12 7.867 8.913 -9.839 1.00 0.00 C ATOM 193 CD GLU A 12 8.644 9.936 -10.670 1.00 0.00 C ATOM 194 OE1 GLU A 12 8.575 11.109 -10.344 1.00 0.00 O ATOM 195 OE2 GLU A 12 9.294 9.528 -11.618 1.00 0.00 O ATOM 0 H GLU A 12 4.590 6.693 -9.633 1.00 0.00 H new ATOM 0 HA GLU A 12 5.938 8.960 -8.235 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.313 8.072 -11.085 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.144 9.793 -10.804 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.893 9.189 -8.785 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.333 7.931 -9.923 1.00 0.00 H new ATOM 202 N THR A 13 3.931 10.388 -8.784 1.00 0.00 N ATOM 203 CA THR A 13 2.641 11.134 -8.950 1.00 0.00 C ATOM 204 C THR A 13 2.492 11.591 -10.401 1.00 0.00 C ATOM 205 O THR A 13 1.418 11.506 -10.975 1.00 0.00 O ATOM 206 CB THR A 13 2.619 12.362 -8.028 1.00 0.00 C ATOM 207 OG1 THR A 13 3.944 12.818 -7.778 1.00 0.00 O ATOM 208 CG2 THR A 13 1.945 11.990 -6.707 1.00 0.00 C ATOM 0 H THR A 13 4.609 10.844 -8.174 1.00 0.00 H new ATOM 0 HA THR A 13 1.816 10.472 -8.687 1.00 0.00 H new ATOM 0 HB THR A 13 2.061 13.162 -8.514 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.915 13.602 -7.191 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.928 12.859 -6.050 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.924 11.660 -6.900 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.502 11.185 -6.228 1.00 0.00 H new ATOM 216 N GLY A 14 3.566 12.072 -10.988 1.00 0.00 N ATOM 217 CA GLY A 14 3.521 12.545 -12.409 1.00 0.00 C ATOM 218 C GLY A 14 3.233 14.049 -12.446 1.00 0.00 C ATOM 219 O GLY A 14 2.368 14.497 -13.180 1.00 0.00 O ATOM 0 H GLY A 14 4.478 12.157 -10.538 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.470 12.335 -12.902 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.750 12.004 -12.958 1.00 0.00 H new ATOM 223 N ARG A 15 3.960 14.820 -11.665 1.00 0.00 N ATOM 224 CA ARG A 15 3.761 16.308 -11.635 1.00 0.00 C ATOM 225 C ARG A 15 2.303 16.644 -11.278 1.00 0.00 C ATOM 226 O ARG A 15 1.815 17.722 -11.593 1.00 0.00 O ATOM 227 CB ARG A 15 4.090 16.887 -13.016 1.00 0.00 C ATOM 228 CG ARG A 15 5.604 16.908 -13.222 1.00 0.00 C ATOM 229 CD ARG A 15 5.907 16.763 -14.713 1.00 0.00 C ATOM 230 NE ARG A 15 7.288 16.238 -14.893 1.00 0.00 N ATOM 231 CZ ARG A 15 7.926 16.465 -16.006 1.00 0.00 C ATOM 232 NH1 ARG A 15 7.484 15.959 -17.125 1.00 0.00 N ATOM 233 NH2 ARG A 15 9.005 17.198 -16.002 1.00 0.00 N ATOM 0 H ARG A 15 4.690 14.477 -11.041 1.00 0.00 H new ATOM 0 HA ARG A 15 4.419 16.740 -10.881 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.616 16.288 -13.794 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.688 17.897 -13.102 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.022 17.840 -12.842 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.071 16.097 -12.663 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.187 16.088 -15.177 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.806 17.728 -15.210 1.00 0.00 H new ATOM 0 HE ARG A 15 7.733 15.702 -14.148 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.640 15.386 -17.128 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.983 16.136 -17.997 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.350 17.594 -15.127 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.504 17.375 -16.874 1.00 0.00 H new ATOM 247 N CYS A 16 1.611 15.738 -10.616 1.00 0.00 N ATOM 248 CA CYS A 16 0.189 15.991 -10.225 1.00 0.00 C ATOM 249 C CYS A 16 -0.089 15.348 -8.871 1.00 0.00 C ATOM 250 O CYS A 16 0.101 14.158 -8.689 1.00 0.00 O ATOM 251 CB CYS A 16 -0.758 15.394 -11.263 1.00 0.00 C ATOM 252 SG CYS A 16 -0.382 16.081 -12.894 1.00 0.00 S ATOM 0 H CYS A 16 1.977 14.830 -10.330 1.00 0.00 H new ATOM 0 HA CYS A 16 0.027 17.067 -10.167 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.656 14.309 -11.282 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.792 15.612 -10.995 1.00 0.00 H new ATOM 257 N ASN A 17 -0.543 16.140 -7.933 1.00 0.00 N ATOM 258 CA ASN A 17 -0.853 15.622 -6.565 1.00 0.00 C ATOM 259 C ASN A 17 -2.230 16.117 -6.124 1.00 0.00 C ATOM 260 O ASN A 17 -2.598 17.254 -6.371 1.00 0.00 O ATOM 261 CB ASN A 17 0.201 16.123 -5.576 1.00 0.00 C ATOM 262 CG ASN A 17 1.591 15.694 -6.046 1.00 0.00 C ATOM 263 OD1 ASN A 17 2.011 16.038 -7.134 1.00 0.00 O ATOM 264 ND2 ASN A 17 2.327 14.949 -5.268 1.00 0.00 N ATOM 0 H ASN A 17 -0.714 17.138 -8.059 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.848 14.532 -6.587 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.152 17.209 -5.496 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.002 15.721 -4.582 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.255 14.655 -5.572 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.974 14.661 -4.355 1.00 0.00 H new ATOM 271 N ALA A 18 -2.977 15.263 -5.463 1.00 0.00 N ATOM 272 CA ALA A 18 -4.338 15.633 -4.969 1.00 0.00 C ATOM 273 C ALA A 18 -4.888 14.469 -4.148 1.00 0.00 C ATOM 274 O ALA A 18 -4.643 13.316 -4.465 1.00 0.00 O ATOM 275 CB ALA A 18 -5.264 15.916 -6.154 1.00 0.00 C ATOM 0 H ALA A 18 -2.693 14.308 -5.243 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.279 16.530 -4.352 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.254 16.185 -5.786 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.860 16.739 -6.743 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.339 15.026 -6.778 1.00 0.00 H new ATOM 281 N LEU A 19 -5.626 14.762 -3.096 1.00 0.00 N ATOM 282 CA LEU A 19 -6.202 13.681 -2.231 1.00 0.00 C ATOM 283 C LEU A 19 -7.046 12.734 -3.087 1.00 0.00 C ATOM 284 O LEU A 19 -8.110 13.096 -3.561 1.00 0.00 O ATOM 285 CB LEU A 19 -7.072 14.307 -1.139 1.00 0.00 C ATOM 286 CG LEU A 19 -6.971 13.465 0.135 1.00 0.00 C ATOM 287 CD1 LEU A 19 -7.151 14.360 1.365 1.00 0.00 C ATOM 288 CD2 LEU A 19 -8.059 12.389 0.123 1.00 0.00 C ATOM 0 H LEU A 19 -5.854 15.711 -2.800 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.392 13.119 -1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.747 15.328 -0.940 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.109 14.362 -1.471 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.990 12.992 0.176 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.078 13.755 2.269 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.374 15.124 1.376 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.130 14.839 1.327 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.987 11.789 1.030 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.039 12.863 0.078 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.926 11.747 -0.748 1.00 0.00 H new ATOM 300 N ILE A 20 -6.568 11.522 -3.276 1.00 0.00 N ATOM 301 CA ILE A 20 -7.297 10.508 -4.082 1.00 0.00 C ATOM 302 C ILE A 20 -6.881 9.150 -3.520 1.00 0.00 C ATOM 303 O ILE A 20 -5.721 8.989 -3.176 1.00 0.00 O ATOM 304 CB ILE A 20 -6.900 10.632 -5.562 1.00 0.00 C ATOM 305 CG1 ILE A 20 -7.208 12.061 -6.048 1.00 0.00 C ATOM 306 CG2 ILE A 20 -7.697 9.616 -6.391 1.00 0.00 C ATOM 307 CD1 ILE A 20 -6.950 12.183 -7.556 1.00 0.00 C ATOM 0 H ILE A 20 -5.681 11.195 -2.892 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.377 10.642 -4.026 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.835 10.431 -5.679 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.246 12.310 -5.829 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.588 12.777 -5.508 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.416 9.703 -7.441 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.478 8.608 -6.039 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.763 9.815 -6.283 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.173 13.199 -7.882 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.905 11.955 -7.766 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.589 11.481 -8.092 1.00 0.00 H new ATOM 319 N PRO A 21 -7.810 8.216 -3.395 1.00 0.00 N ATOM 320 CA PRO A 21 -7.489 6.903 -2.819 1.00 0.00 C ATOM 321 C PRO A 21 -6.528 6.120 -3.719 1.00 0.00 C ATOM 322 O PRO A 21 -6.909 5.156 -4.368 1.00 0.00 O ATOM 323 CB PRO A 21 -8.854 6.221 -2.654 1.00 0.00 C ATOM 324 CG PRO A 21 -9.817 6.944 -3.615 1.00 0.00 C ATOM 325 CD PRO A 21 -9.231 8.351 -3.824 1.00 0.00 C ATOM 0 HA PRO A 21 -6.964 6.971 -1.866 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.790 5.160 -2.893 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.204 6.295 -1.624 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.897 6.410 -4.562 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -10.821 6.998 -3.194 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -9.306 8.664 -4.865 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -9.759 9.096 -3.229 1.00 0.00 H new ATOM 333 N ALA A 22 -5.257 6.505 -3.708 1.00 0.00 N ATOM 334 CA ALA A 22 -4.234 5.763 -4.494 1.00 0.00 C ATOM 335 C ALA A 22 -3.592 4.819 -3.497 1.00 0.00 C ATOM 336 O ALA A 22 -3.255 5.228 -2.408 1.00 0.00 O ATOM 337 CB ALA A 22 -3.204 6.726 -5.076 1.00 0.00 C ATOM 0 H ALA A 22 -4.900 7.303 -3.183 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.667 5.230 -5.340 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.464 6.166 -5.647 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.703 7.440 -5.731 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.708 7.261 -4.266 1.00 0.00 H new ATOM 343 N PHE A 23 -3.518 3.552 -3.814 1.00 0.00 N ATOM 344 CA PHE A 23 -2.990 2.557 -2.821 1.00 0.00 C ATOM 345 C PHE A 23 -2.059 1.535 -3.474 1.00 0.00 C ATOM 346 O PHE A 23 -2.304 1.091 -4.574 1.00 0.00 O ATOM 347 CB PHE A 23 -4.174 1.755 -2.256 1.00 0.00 C ATOM 348 CG PHE A 23 -4.999 2.531 -1.237 1.00 0.00 C ATOM 349 CD1 PHE A 23 -5.694 3.710 -1.589 1.00 0.00 C ATOM 350 CD2 PHE A 23 -5.100 2.030 0.068 1.00 0.00 C ATOM 351 CE1 PHE A 23 -6.477 4.372 -0.634 1.00 0.00 C ATOM 352 CE2 PHE A 23 -5.884 2.699 1.020 1.00 0.00 C ATOM 353 CZ PHE A 23 -6.573 3.869 0.667 1.00 0.00 C ATOM 0 H PHE A 23 -3.798 3.160 -4.713 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.447 3.115 -2.058 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.821 1.448 -3.078 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.797 0.845 -1.790 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.622 4.101 -2.593 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.573 1.127 0.341 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.008 5.273 -0.904 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.957 2.313 2.026 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.178 4.381 1.401 1.00 0.00 H new ATOM 363 N TYR A 24 -1.037 1.111 -2.755 1.00 0.00 N ATOM 364 CA TYR A 24 -0.124 0.039 -3.276 1.00 0.00 C ATOM 365 C TYR A 24 0.512 -0.710 -2.100 1.00 0.00 C ATOM 366 O TYR A 24 0.244 -0.407 -0.949 1.00 0.00 O ATOM 367 CB TYR A 24 0.931 0.596 -4.236 1.00 0.00 C ATOM 368 CG TYR A 24 1.871 1.528 -3.535 1.00 0.00 C ATOM 369 CD1 TYR A 24 2.869 1.019 -2.697 1.00 0.00 C ATOM 370 CD2 TYR A 24 1.759 2.899 -3.749 1.00 0.00 C ATOM 371 CE1 TYR A 24 3.760 1.889 -2.068 1.00 0.00 C ATOM 372 CE2 TYR A 24 2.653 3.777 -3.123 1.00 0.00 C ATOM 373 CZ TYR A 24 3.656 3.272 -2.282 1.00 0.00 C ATOM 374 OH TYR A 24 4.537 4.136 -1.663 1.00 0.00 O ATOM 0 H TYR A 24 -0.798 1.464 -1.828 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.717 -0.666 -3.859 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.494 -0.227 -4.677 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.439 1.121 -5.055 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.950 -0.046 -2.537 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.985 3.285 -4.396 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.529 1.499 -1.417 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.570 4.841 -3.287 1.00 0.00 H new ATOM 0 HH TYR A 24 4.326 5.058 -1.920 1.00 0.00 H new ATOM 384 N TYR A 25 1.312 -1.713 -2.386 1.00 0.00 N ATOM 385 CA TYR A 25 1.923 -2.545 -1.295 1.00 0.00 C ATOM 386 C TYR A 25 3.266 -1.980 -0.844 1.00 0.00 C ATOM 387 O TYR A 25 4.144 -1.688 -1.639 1.00 0.00 O ATOM 388 CB TYR A 25 2.125 -3.963 -1.820 1.00 0.00 C ATOM 389 CG TYR A 25 2.452 -4.919 -0.693 1.00 0.00 C ATOM 390 CD1 TYR A 25 1.449 -5.342 0.191 1.00 0.00 C ATOM 391 CD2 TYR A 25 3.756 -5.407 -0.553 1.00 0.00 C ATOM 392 CE1 TYR A 25 1.757 -6.256 1.209 1.00 0.00 C ATOM 393 CE2 TYR A 25 4.062 -6.313 0.467 1.00 0.00 C ATOM 394 CZ TYR A 25 3.063 -6.740 1.344 1.00 0.00 C ATOM 395 OH TYR A 25 3.365 -7.648 2.338 1.00 0.00 O ATOM 0 H TYR A 25 1.569 -1.993 -3.333 1.00 0.00 H new ATOM 0 HA TYR A 25 1.251 -2.539 -0.436 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.223 -4.296 -2.334 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.931 -3.971 -2.554 1.00 0.00 H new ATOM 0 HD1 TYR A 25 0.442 -4.965 0.088 1.00 0.00 H new ATOM 0 HD2 TYR A 25 4.528 -5.083 -1.235 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.986 -6.587 1.889 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.071 -6.682 0.576 1.00 0.00 H new ATOM 0 HH TYR A 25 2.585 -7.768 2.920 1.00 0.00 H new ATOM 405 N ASN A 26 3.404 -1.849 0.451 1.00 0.00 N ATOM 406 CA ASN A 26 4.657 -1.318 1.068 1.00 0.00 C ATOM 407 C ASN A 26 5.400 -2.466 1.757 1.00 0.00 C ATOM 408 O ASN A 26 4.791 -3.290 2.423 1.00 0.00 O ATOM 409 CB ASN A 26 4.295 -0.266 2.120 1.00 0.00 C ATOM 410 CG ASN A 26 4.131 1.101 1.458 1.00 0.00 C ATOM 411 OD1 ASN A 26 3.341 1.255 0.552 1.00 0.00 O ATOM 412 ND2 ASN A 26 4.844 2.106 1.883 1.00 0.00 N ATOM 0 H ASN A 26 2.679 -2.095 1.125 1.00 0.00 H new ATOM 0 HA ASN A 26 5.285 -0.873 0.297 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.371 -0.548 2.625 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.073 -0.219 2.882 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.738 3.025 1.453 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.508 1.974 2.646 1.00 0.00 H new ATOM 419 N SER A 27 6.708 -2.514 1.606 1.00 0.00 N ATOM 420 CA SER A 27 7.522 -3.598 2.249 1.00 0.00 C ATOM 421 C SER A 27 7.835 -3.227 3.706 1.00 0.00 C ATOM 422 O SER A 27 8.129 -4.092 4.516 1.00 0.00 O ATOM 423 CB SER A 27 8.834 -3.775 1.480 1.00 0.00 C ATOM 424 OG SER A 27 9.513 -2.528 1.409 1.00 0.00 O ATOM 0 H SER A 27 7.248 -1.842 1.060 1.00 0.00 H new ATOM 0 HA SER A 27 6.954 -4.528 2.229 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.462 -4.515 1.976 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.632 -4.149 0.476 1.00 0.00 H new ATOM 0 HG SER A 27 10.354 -2.641 0.918 1.00 0.00 H new ATOM 430 N HIS A 28 7.788 -1.950 4.034 1.00 0.00 N ATOM 431 CA HIS A 28 8.095 -1.494 5.430 1.00 0.00 C ATOM 432 C HIS A 28 7.087 -2.092 6.419 1.00 0.00 C ATOM 433 O HIS A 28 7.394 -2.269 7.587 1.00 0.00 O ATOM 434 CB HIS A 28 8.024 0.040 5.483 1.00 0.00 C ATOM 435 CG HIS A 28 9.213 0.581 6.231 1.00 0.00 C ATOM 436 ND1 HIS A 28 10.511 0.203 5.926 1.00 0.00 N ATOM 437 CD2 HIS A 28 9.316 1.470 7.272 1.00 0.00 C ATOM 438 CE1 HIS A 28 11.333 0.856 6.769 1.00 0.00 C ATOM 439 NE2 HIS A 28 10.656 1.642 7.611 1.00 0.00 N ATOM 0 H HIS A 28 7.547 -1.200 3.385 1.00 0.00 H new ATOM 0 HA HIS A 28 9.095 -1.829 5.706 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.003 0.447 4.472 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.102 0.354 5.972 1.00 0.00 H new ATOM 0 HD2 HIS A 28 8.484 1.961 7.755 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.408 0.757 6.765 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.038 2.239 8.344 1.00 0.00 H new ATOM 447 N LEU A 29 5.889 -2.391 5.959 1.00 0.00 N ATOM 448 CA LEU A 29 4.839 -2.970 6.861 1.00 0.00 C ATOM 449 C LEU A 29 4.283 -4.282 6.291 1.00 0.00 C ATOM 450 O LEU A 29 3.465 -4.928 6.929 1.00 0.00 O ATOM 451 CB LEU A 29 3.697 -1.959 7.032 1.00 0.00 C ATOM 452 CG LEU A 29 3.243 -1.458 5.656 1.00 0.00 C ATOM 453 CD1 LEU A 29 1.729 -1.243 5.660 1.00 0.00 C ATOM 454 CD2 LEU A 29 3.946 -0.135 5.338 1.00 0.00 C ATOM 0 H LEU A 29 5.594 -2.257 4.992 1.00 0.00 H new ATOM 0 HA LEU A 29 5.295 -3.183 7.828 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.861 -2.424 7.555 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.029 -1.120 7.644 1.00 0.00 H new ATOM 0 HG LEU A 29 3.500 -2.199 4.899 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.409 -0.887 4.681 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.228 -2.185 5.885 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.468 -0.504 6.418 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.624 0.222 4.360 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.690 0.605 6.097 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.025 -0.289 5.331 1.00 0.00 H new ATOM 466 N HIS A 30 4.723 -4.690 5.115 1.00 0.00 N ATOM 467 CA HIS A 30 4.234 -5.972 4.511 1.00 0.00 C ATOM 468 C HIS A 30 2.715 -5.875 4.293 1.00 0.00 C ATOM 469 O HIS A 30 1.999 -6.863 4.367 1.00 0.00 O ATOM 470 CB HIS A 30 4.561 -7.127 5.476 1.00 0.00 C ATOM 471 CG HIS A 30 5.606 -8.016 4.865 1.00 0.00 C ATOM 472 ND1 HIS A 30 5.296 -9.190 4.198 1.00 0.00 N ATOM 473 CD2 HIS A 30 6.970 -7.899 4.812 1.00 0.00 C ATOM 474 CE1 HIS A 30 6.454 -9.730 3.774 1.00 0.00 C ATOM 475 NE2 HIS A 30 7.506 -8.982 4.122 1.00 0.00 N ATOM 0 H HIS A 30 5.404 -4.184 4.549 1.00 0.00 H new ATOM 0 HA HIS A 30 4.719 -6.154 3.552 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.918 -6.730 6.426 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.660 -7.702 5.689 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.542 -7.089 5.241 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.525 -10.655 3.220 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.490 -9.166 3.924 1.00 0.00 H new ATOM 483 N LYS A 31 2.233 -4.681 4.022 1.00 0.00 N ATOM 484 CA LYS A 31 0.769 -4.469 3.791 1.00 0.00 C ATOM 485 C LYS A 31 0.579 -3.393 2.725 1.00 0.00 C ATOM 486 O LYS A 31 1.511 -3.038 2.020 1.00 0.00 O ATOM 487 CB LYS A 31 0.105 -4.034 5.108 1.00 0.00 C ATOM 488 CG LYS A 31 -1.011 -5.017 5.478 1.00 0.00 C ATOM 489 CD LYS A 31 -0.462 -6.077 6.438 1.00 0.00 C ATOM 490 CE LYS A 31 -1.351 -7.323 6.395 1.00 0.00 C ATOM 491 NZ LYS A 31 -0.524 -8.532 6.666 1.00 0.00 N ATOM 0 H LYS A 31 2.801 -3.837 3.951 1.00 0.00 H new ATOM 0 HA LYS A 31 0.307 -5.395 3.449 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.848 -3.996 5.905 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.303 -3.029 5.005 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.840 -4.484 5.944 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.403 -5.493 4.579 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.560 -6.338 6.161 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.426 -5.679 7.452 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.147 -7.241 7.135 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.830 -7.408 5.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.127 -9.379 6.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.220 -8.612 5.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.087 -8.450 7.606 1.00 0.00 H new ATOM 505 N CYS A 32 -0.623 -2.885 2.610 1.00 0.00 N ATOM 506 CA CYS A 32 -0.917 -1.830 1.593 1.00 0.00 C ATOM 507 C CYS A 32 -0.797 -0.453 2.237 1.00 0.00 C ATOM 508 O CYS A 32 -0.918 -0.306 3.442 1.00 0.00 O ATOM 509 CB CYS A 32 -2.345 -1.994 1.069 1.00 0.00 C ATOM 510 SG CYS A 32 -2.515 -1.113 -0.503 1.00 0.00 S ATOM 0 H CYS A 32 -1.421 -3.159 3.183 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.207 -1.927 0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.575 -3.051 0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.058 -1.604 1.796 1.00 0.00 H new ATOM 515 N GLN A 33 -0.578 0.550 1.421 1.00 0.00 N ATOM 516 CA GLN A 33 -0.464 1.951 1.921 1.00 0.00 C ATOM 517 C GLN A 33 -1.122 2.859 0.896 1.00 0.00 C ATOM 518 O GLN A 33 -1.081 2.581 -0.293 1.00 0.00 O ATOM 519 CB GLN A 33 1.009 2.341 2.079 1.00 0.00 C ATOM 520 CG GLN A 33 1.110 3.757 2.659 1.00 0.00 C ATOM 521 CD GLN A 33 2.521 4.306 2.434 1.00 0.00 C ATOM 522 OE1 GLN A 33 2.862 4.705 1.337 1.00 0.00 O ATOM 523 NE2 GLN A 33 3.360 4.343 3.431 1.00 0.00 N ATOM 0 H GLN A 33 -0.472 0.452 0.411 1.00 0.00 H new ATOM 0 HA GLN A 33 -0.949 2.044 2.893 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.514 1.632 2.735 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.512 2.297 1.113 1.00 0.00 H new ATOM 0 HG2 GLN A 33 0.376 4.408 2.185 1.00 0.00 H new ATOM 0 HG3 GLN A 33 0.881 3.741 3.725 1.00 0.00 H new ATOM 0 HE21 GLN A 33 3.074 4.008 4.351 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.303 4.707 3.291 1.00 0.00 H new ATOM 532 N LYS A 34 -1.732 3.929 1.345 1.00 0.00 N ATOM 533 CA LYS A 34 -2.405 4.854 0.399 1.00 0.00 C ATOM 534 C LYS A 34 -1.473 6.028 0.098 1.00 0.00 C ATOM 535 O LYS A 34 -0.850 6.573 0.996 1.00 0.00 O ATOM 536 CB LYS A 34 -3.721 5.357 1.019 1.00 0.00 C ATOM 537 CG LYS A 34 -3.443 6.253 2.236 1.00 0.00 C ATOM 538 CD LYS A 34 -4.762 6.815 2.776 1.00 0.00 C ATOM 539 CE LYS A 34 -5.493 5.740 3.588 1.00 0.00 C ATOM 540 NZ LYS A 34 -5.229 5.938 5.046 1.00 0.00 N ATOM 0 H LYS A 34 -1.789 4.196 2.328 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.634 4.334 -0.531 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.290 5.914 0.274 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.335 4.508 1.319 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.935 5.681 3.013 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.777 7.069 1.955 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.567 7.686 3.402 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.390 7.149 1.950 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.564 5.790 3.393 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.159 4.749 3.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.727 5.206 5.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.207 5.869 5.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.569 6.877 5.336 1.00 0.00 H new ATOM 554 N PHE A 35 -1.388 6.418 -1.152 1.00 0.00 N ATOM 555 CA PHE A 35 -0.519 7.561 -1.534 1.00 0.00 C ATOM 556 C PHE A 35 -1.365 8.623 -2.250 1.00 0.00 C ATOM 557 O PHE A 35 -2.556 8.425 -2.504 1.00 0.00 O ATOM 558 CB PHE A 35 0.654 7.066 -2.403 1.00 0.00 C ATOM 559 CG PHE A 35 0.188 6.610 -3.765 1.00 0.00 C ATOM 560 CD1 PHE A 35 -0.326 5.322 -3.928 1.00 0.00 C ATOM 561 CD2 PHE A 35 0.298 7.468 -4.868 1.00 0.00 C ATOM 562 CE1 PHE A 35 -0.733 4.888 -5.193 1.00 0.00 C ATOM 563 CE2 PHE A 35 -0.113 7.035 -6.133 1.00 0.00 C ATOM 564 CZ PHE A 35 -0.627 5.743 -6.296 1.00 0.00 C ATOM 0 H PHE A 35 -1.891 5.985 -1.926 1.00 0.00 H new ATOM 0 HA PHE A 35 -0.087 8.020 -0.644 1.00 0.00 H new ATOM 0 HB2 PHE A 35 1.385 7.867 -2.518 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.159 6.243 -1.897 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.409 4.662 -3.077 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.700 8.462 -4.741 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.130 3.892 -5.319 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.034 7.697 -6.983 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.942 5.406 -7.273 1.00 0.00 H new ATOM 574 N ASN A 36 -0.758 9.753 -2.532 1.00 0.00 N ATOM 575 CA ASN A 36 -1.478 10.891 -3.179 1.00 0.00 C ATOM 576 C ASN A 36 -1.320 10.832 -4.698 1.00 0.00 C ATOM 577 O ASN A 36 -0.225 10.665 -5.211 1.00 0.00 O ATOM 578 CB ASN A 36 -0.865 12.193 -2.663 1.00 0.00 C ATOM 579 CG ASN A 36 -1.924 13.293 -2.610 1.00 0.00 C ATOM 580 OD1 ASN A 36 -1.858 14.250 -3.354 1.00 0.00 O ATOM 581 ND2 ASN A 36 -2.901 13.200 -1.752 1.00 0.00 N ATOM 0 H ASN A 36 0.226 9.935 -2.336 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.540 10.836 -2.939 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.444 12.036 -1.670 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.045 12.499 -3.312 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.610 13.931 -1.706 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.956 12.396 -1.127 1.00 0.00 H new ATOM 588 N TYR A 37 -2.418 10.979 -5.409 1.00 0.00 N ATOM 589 CA TYR A 37 -2.377 10.949 -6.902 1.00 0.00 C ATOM 590 C TYR A 37 -3.361 11.983 -7.453 1.00 0.00 C ATOM 591 O TYR A 37 -4.333 12.327 -6.800 1.00 0.00 O ATOM 592 CB TYR A 37 -2.761 9.552 -7.399 1.00 0.00 C ATOM 593 CG TYR A 37 -2.603 9.487 -8.899 1.00 0.00 C ATOM 594 CD1 TYR A 37 -1.386 9.843 -9.491 1.00 0.00 C ATOM 595 CD2 TYR A 37 -3.676 9.072 -9.697 1.00 0.00 C ATOM 596 CE1 TYR A 37 -1.241 9.786 -10.881 1.00 0.00 C ATOM 597 CE2 TYR A 37 -3.530 9.014 -11.088 1.00 0.00 C ATOM 598 CZ TYR A 37 -2.314 9.371 -11.681 1.00 0.00 C ATOM 599 OH TYR A 37 -2.171 9.312 -13.052 1.00 0.00 O ATOM 0 H TYR A 37 -3.346 11.119 -5.010 1.00 0.00 H new ATOM 0 HA TYR A 37 -1.370 11.185 -7.246 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.131 8.800 -6.924 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -3.791 9.327 -7.122 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -0.559 10.162 -8.874 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.615 8.797 -9.240 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.302 10.062 -11.338 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -4.357 8.693 -11.704 1.00 0.00 H new ATOM 0 HH TYR A 37 -3.009 9.004 -13.455 1.00 0.00 H new ATOM 609 N GLY A 38 -3.108 12.473 -8.648 1.00 0.00 N ATOM 610 CA GLY A 38 -4.010 13.488 -9.276 1.00 0.00 C ATOM 611 C GLY A 38 -4.728 12.858 -10.470 1.00 0.00 C ATOM 612 O GLY A 38 -5.939 12.714 -10.465 1.00 0.00 O ATOM 0 H GLY A 38 -2.305 12.207 -9.218 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.737 13.845 -8.547 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.432 14.354 -9.600 1.00 0.00 H new ATOM 616 N GLY A 39 -3.982 12.481 -11.487 1.00 0.00 N ATOM 617 CA GLY A 39 -4.590 11.851 -12.703 1.00 0.00 C ATOM 618 C GLY A 39 -3.797 12.269 -13.941 1.00 0.00 C ATOM 619 O GLY A 39 -4.364 12.730 -14.919 1.00 0.00 O ATOM 0 H GLY A 39 -2.968 12.585 -11.524 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.586 10.765 -12.604 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.631 12.158 -12.803 1.00 0.00 H new ATOM 623 N CYS A 40 -2.491 12.115 -13.894 1.00 0.00 N ATOM 624 CA CYS A 40 -1.625 12.503 -15.050 1.00 0.00 C ATOM 625 C CYS A 40 -0.824 11.291 -15.527 1.00 0.00 C ATOM 626 O CYS A 40 -0.895 10.910 -16.684 1.00 0.00 O ATOM 627 CB CYS A 40 -0.662 13.604 -14.609 1.00 0.00 C ATOM 628 SG CYS A 40 -1.606 15.078 -14.148 1.00 0.00 S ATOM 0 H CYS A 40 -1.987 11.733 -13.094 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.251 12.864 -15.866 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.064 13.263 -13.764 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.032 13.840 -15.416 1.00 0.00 H new ATOM 633 N GLY A 41 -0.065 10.695 -14.637 1.00 0.00 N ATOM 634 CA GLY A 41 0.765 9.503 -14.998 1.00 0.00 C ATOM 635 C GLY A 41 1.390 8.913 -13.733 1.00 0.00 C ATOM 636 O GLY A 41 1.419 9.555 -12.696 1.00 0.00 O ATOM 0 H GLY A 41 0.015 10.989 -13.663 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.148 8.754 -15.495 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.546 9.790 -15.702 1.00 0.00 H new ATOM 640 N GLY A 42 1.888 7.696 -13.822 1.00 0.00 N ATOM 641 CA GLY A 42 2.521 7.035 -12.637 1.00 0.00 C ATOM 642 C GLY A 42 3.100 5.678 -13.047 1.00 0.00 C ATOM 643 O GLY A 42 2.784 5.154 -14.103 1.00 0.00 O ATOM 0 H GLY A 42 1.881 7.132 -14.672 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.310 7.670 -12.233 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.783 6.902 -11.846 1.00 0.00 H new ATOM 647 N ASN A 43 3.944 5.115 -12.208 1.00 0.00 N ATOM 648 CA ASN A 43 4.573 3.788 -12.504 1.00 0.00 C ATOM 649 C ASN A 43 3.499 2.689 -12.401 1.00 0.00 C ATOM 650 O ASN A 43 2.331 2.951 -12.637 1.00 0.00 O ATOM 651 CB ASN A 43 5.704 3.539 -11.497 1.00 0.00 C ATOM 652 CG ASN A 43 6.655 4.740 -11.489 1.00 0.00 C ATOM 653 OD1 ASN A 43 6.306 5.803 -11.016 1.00 0.00 O ATOM 654 ND2 ASN A 43 7.849 4.615 -11.999 1.00 0.00 N ATOM 0 H ASN A 43 4.226 5.527 -11.319 1.00 0.00 H new ATOM 0 HA ASN A 43 4.989 3.777 -13.511 1.00 0.00 H new ATOM 0 HB2 ASN A 43 5.290 3.383 -10.501 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.248 2.633 -11.762 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.489 5.409 -12.000 1.00 0.00 H new ATOM 0 HD22 ASN A 43 8.143 3.723 -12.396 1.00 0.00 H new ATOM 661 N ALA A 44 3.883 1.466 -12.064 1.00 0.00 N ATOM 662 CA ALA A 44 2.891 0.347 -11.956 1.00 0.00 C ATOM 663 C ALA A 44 2.285 0.310 -10.548 1.00 0.00 C ATOM 664 O ALA A 44 1.101 0.061 -10.391 1.00 0.00 O ATOM 665 CB ALA A 44 3.595 -0.981 -12.243 1.00 0.00 C ATOM 0 H ALA A 44 4.847 1.202 -11.860 1.00 0.00 H new ATOM 0 HA ALA A 44 2.092 0.507 -12.680 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.877 -1.798 -12.165 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.014 -0.961 -13.249 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.396 -1.132 -11.519 1.00 0.00 H new ATOM 671 N ASN A 45 3.090 0.547 -9.531 1.00 0.00 N ATOM 672 CA ASN A 45 2.581 0.527 -8.119 1.00 0.00 C ATOM 673 C ASN A 45 1.527 1.621 -7.923 1.00 0.00 C ATOM 674 O ASN A 45 1.860 2.776 -7.711 1.00 0.00 O ATOM 675 CB ASN A 45 3.753 0.753 -7.144 1.00 0.00 C ATOM 676 CG ASN A 45 3.848 -0.401 -6.129 1.00 0.00 C ATOM 677 OD1 ASN A 45 3.346 -1.485 -6.353 1.00 0.00 O ATOM 678 ND2 ASN A 45 4.479 -0.203 -5.005 1.00 0.00 N ATOM 0 H ASN A 45 4.084 0.755 -9.622 1.00 0.00 H new ATOM 0 HA ASN A 45 2.125 -0.443 -7.919 1.00 0.00 H new ATOM 0 HB2 ASN A 45 4.686 0.831 -7.702 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.617 1.697 -6.617 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.549 -0.956 -4.320 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.903 0.704 -4.811 1.00 0.00 H new ATOM 685 N ASN A 46 0.260 1.254 -7.977 1.00 0.00 N ATOM 686 CA ASN A 46 -0.837 2.255 -7.780 1.00 0.00 C ATOM 687 C ASN A 46 -2.202 1.585 -7.946 1.00 0.00 C ATOM 688 O ASN A 46 -2.498 1.002 -8.976 1.00 0.00 O ATOM 689 CB ASN A 46 -0.701 3.385 -8.803 1.00 0.00 C ATOM 690 CG ASN A 46 -0.616 2.794 -10.212 1.00 0.00 C ATOM 691 OD1 ASN A 46 -1.621 2.449 -10.801 1.00 0.00 O ATOM 692 ND2 ASN A 46 0.551 2.663 -10.781 1.00 0.00 N ATOM 0 H ASN A 46 -0.057 0.300 -8.150 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.758 2.663 -6.772 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.555 4.059 -8.731 1.00 0.00 H new ATOM 0 HB3 ASN A 46 0.190 3.976 -8.591 1.00 0.00 H new ATOM 0 HD21 ASN A 46 0.619 2.271 -11.720 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.395 2.953 -10.287 1.00 0.00 H new ATOM 699 N PHE A 47 -3.029 1.676 -6.925 1.00 0.00 N ATOM 700 CA PHE A 47 -4.398 1.063 -6.976 1.00 0.00 C ATOM 701 C PHE A 47 -5.441 2.112 -6.576 1.00 0.00 C ATOM 702 O PHE A 47 -5.149 3.297 -6.529 1.00 0.00 O ATOM 703 CB PHE A 47 -4.471 -0.117 -6.002 1.00 0.00 C ATOM 704 CG PHE A 47 -3.340 -1.081 -6.264 1.00 0.00 C ATOM 705 CD1 PHE A 47 -3.096 -1.552 -7.562 1.00 0.00 C ATOM 706 CD2 PHE A 47 -2.540 -1.512 -5.204 1.00 0.00 C ATOM 707 CE1 PHE A 47 -2.049 -2.451 -7.794 1.00 0.00 C ATOM 708 CE2 PHE A 47 -1.492 -2.411 -5.435 1.00 0.00 C ATOM 709 CZ PHE A 47 -1.245 -2.879 -6.731 1.00 0.00 C ATOM 0 H PHE A 47 -2.810 2.154 -6.051 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.598 0.712 -7.988 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.419 0.246 -4.975 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -5.427 -0.629 -6.111 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.716 -1.221 -8.382 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.730 -1.151 -4.204 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.861 -2.815 -8.793 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.874 -2.743 -4.614 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.435 -3.570 -6.911 1.00 0.00 H new ATOM 719 N LYS A 48 -6.651 1.675 -6.287 1.00 0.00 N ATOM 720 CA LYS A 48 -7.739 2.617 -5.879 1.00 0.00 C ATOM 721 C LYS A 48 -8.120 2.387 -4.407 1.00 0.00 C ATOM 722 O LYS A 48 -8.866 3.164 -3.842 1.00 0.00 O ATOM 723 CB LYS A 48 -8.968 2.387 -6.768 1.00 0.00 C ATOM 724 CG LYS A 48 -9.634 3.731 -7.099 1.00 0.00 C ATOM 725 CD LYS A 48 -9.915 3.816 -8.604 1.00 0.00 C ATOM 726 CE LYS A 48 -8.643 4.238 -9.351 1.00 0.00 C ATOM 727 NZ LYS A 48 -8.850 5.582 -9.963 1.00 0.00 N ATOM 0 H LYS A 48 -6.928 0.694 -6.319 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.385 3.641 -5.995 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.673 1.882 -7.687 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.678 1.735 -6.260 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -10.564 3.834 -6.540 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -8.986 4.553 -6.794 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -10.260 2.850 -8.973 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -10.713 4.534 -8.794 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.797 4.266 -8.664 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -8.403 3.508 -10.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.988 5.869 -10.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -9.647 5.541 -10.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -9.060 6.275 -9.216 1.00 0.00 H new ATOM 741 N THR A 49 -7.609 1.333 -3.789 1.00 0.00 N ATOM 742 CA THR A 49 -7.919 1.037 -2.358 1.00 0.00 C ATOM 743 C THR A 49 -7.214 -0.264 -1.961 1.00 0.00 C ATOM 744 O THR A 49 -6.572 -0.911 -2.776 1.00 0.00 O ATOM 745 CB THR A 49 -9.437 0.885 -2.135 1.00 0.00 C ATOM 746 OG1 THR A 49 -10.086 0.551 -3.357 1.00 0.00 O ATOM 747 CG2 THR A 49 -10.020 2.194 -1.587 1.00 0.00 C ATOM 0 H THR A 49 -6.982 0.662 -4.232 1.00 0.00 H new ATOM 0 HA THR A 49 -7.568 1.867 -1.744 1.00 0.00 H new ATOM 0 HB THR A 49 -9.603 0.085 -1.414 1.00 0.00 H new ATOM 0 HG1 THR A 49 -11.049 0.456 -3.201 1.00 0.00 H new ATOM 0 HG21 THR A 49 -11.093 2.078 -1.432 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.541 2.437 -0.639 1.00 0.00 H new ATOM 0 HG23 THR A 49 -9.841 2.999 -2.300 1.00 0.00 H new ATOM 755 N ILE A 50 -7.330 -0.633 -0.713 1.00 0.00 N ATOM 756 CA ILE A 50 -6.677 -1.883 -0.203 1.00 0.00 C ATOM 757 C ILE A 50 -7.316 -3.128 -0.842 1.00 0.00 C ATOM 758 O ILE A 50 -6.746 -4.205 -0.789 1.00 0.00 O ATOM 759 CB ILE A 50 -6.838 -1.959 1.319 1.00 0.00 C ATOM 760 CG1 ILE A 50 -6.366 -0.639 1.963 1.00 0.00 C ATOM 761 CG2 ILE A 50 -6.001 -3.121 1.861 1.00 0.00 C ATOM 762 CD1 ILE A 50 -7.414 -0.139 2.964 1.00 0.00 C ATOM 0 H ILE A 50 -7.858 -0.115 -0.011 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.620 -1.855 -0.466 1.00 0.00 H new ATOM 0 HB ILE A 50 -7.888 -2.120 1.562 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -5.412 -0.792 2.468 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -6.201 0.113 1.191 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.114 -3.177 2.944 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -6.341 -4.054 1.412 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -4.952 -2.960 1.614 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -7.072 0.793 3.414 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -8.358 0.032 2.447 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -7.558 -0.887 3.744 1.00 0.00 H new ATOM 774 N ASP A 51 -8.489 -2.990 -1.439 1.00 0.00 N ATOM 775 CA ASP A 51 -9.169 -4.165 -2.077 1.00 0.00 C ATOM 776 C ASP A 51 -8.307 -4.687 -3.224 1.00 0.00 C ATOM 777 O ASP A 51 -7.692 -5.734 -3.111 1.00 0.00 O ATOM 778 CB ASP A 51 -10.536 -3.738 -2.614 1.00 0.00 C ATOM 779 CG ASP A 51 -11.478 -3.457 -1.442 1.00 0.00 C ATOM 780 OD1 ASP A 51 -11.746 -4.380 -0.690 1.00 0.00 O ATOM 781 OD2 ASP A 51 -11.911 -2.324 -1.315 1.00 0.00 O ATOM 0 H ASP A 51 -9.000 -2.110 -1.508 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.305 -4.953 -1.336 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -10.433 -2.847 -3.234 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -10.951 -4.522 -3.248 1.00 0.00 H new ATOM 786 N GLU A 52 -8.247 -3.954 -4.318 1.00 0.00 N ATOM 787 CA GLU A 52 -7.407 -4.380 -5.487 1.00 0.00 C ATOM 788 C GLU A 52 -5.963 -4.588 -5.012 1.00 0.00 C ATOM 789 O GLU A 52 -5.237 -5.417 -5.531 1.00 0.00 O ATOM 790 CB GLU A 52 -7.437 -3.292 -6.562 1.00 0.00 C ATOM 791 CG GLU A 52 -8.875 -3.083 -7.038 1.00 0.00 C ATOM 792 CD GLU A 52 -8.932 -1.861 -7.957 1.00 0.00 C ATOM 793 OE1 GLU A 52 -8.228 -1.862 -8.953 1.00 0.00 O ATOM 794 OE2 GLU A 52 -9.676 -0.946 -7.648 1.00 0.00 O ATOM 0 H GLU A 52 -8.747 -3.075 -4.449 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.798 -5.308 -5.903 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -7.036 -2.360 -6.163 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -6.803 -3.578 -7.401 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -9.227 -3.968 -7.569 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -9.536 -2.940 -6.183 1.00 0.00 H new ATOM 801 N CYS A 53 -5.572 -3.830 -4.012 1.00 0.00 N ATOM 802 CA CYS A 53 -4.200 -3.927 -3.434 1.00 0.00 C ATOM 803 C CYS A 53 -3.997 -5.308 -2.812 1.00 0.00 C ATOM 804 O CYS A 53 -2.970 -5.941 -3.005 1.00 0.00 O ATOM 805 CB CYS A 53 -4.090 -2.864 -2.345 1.00 0.00 C ATOM 806 SG CYS A 53 -2.366 -2.557 -1.909 1.00 0.00 S ATOM 0 H CYS A 53 -6.166 -3.132 -3.565 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.446 -3.777 -4.207 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.552 -1.938 -2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.640 -3.186 -1.461 1.00 0.00 H new ATOM 811 N GLN A 54 -4.969 -5.762 -2.053 1.00 0.00 N ATOM 812 CA GLN A 54 -4.868 -7.092 -1.379 1.00 0.00 C ATOM 813 C GLN A 54 -4.831 -8.227 -2.411 1.00 0.00 C ATOM 814 O GLN A 54 -4.100 -9.189 -2.251 1.00 0.00 O ATOM 815 CB GLN A 54 -6.083 -7.280 -0.463 1.00 0.00 C ATOM 816 CG GLN A 54 -5.834 -8.453 0.489 1.00 0.00 C ATOM 817 CD GLN A 54 -6.527 -8.179 1.826 1.00 0.00 C ATOM 818 OE1 GLN A 54 -5.889 -7.806 2.791 1.00 0.00 O ATOM 819 NE2 GLN A 54 -7.817 -8.350 1.925 1.00 0.00 N ATOM 0 H GLN A 54 -5.837 -5.259 -1.872 1.00 0.00 H new ATOM 0 HA GLN A 54 -3.946 -7.123 -0.799 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.266 -6.369 0.107 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -6.976 -7.467 -1.060 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -6.214 -9.377 0.053 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.764 -8.590 0.643 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.354 -8.663 1.116 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -8.289 -8.171 2.811 1.00 0.00 H new ATOM 828 N ARG A 55 -5.638 -8.130 -3.444 1.00 0.00 N ATOM 829 CA ARG A 55 -5.707 -9.208 -4.487 1.00 0.00 C ATOM 830 C ARG A 55 -4.448 -9.253 -5.366 1.00 0.00 C ATOM 831 O ARG A 55 -4.043 -10.319 -5.802 1.00 0.00 O ATOM 832 CB ARG A 55 -6.923 -8.945 -5.378 1.00 0.00 C ATOM 833 CG ARG A 55 -7.489 -10.271 -5.888 1.00 0.00 C ATOM 834 CD ARG A 55 -8.438 -10.006 -7.062 1.00 0.00 C ATOM 835 NE ARG A 55 -9.634 -10.888 -6.945 1.00 0.00 N ATOM 836 CZ ARG A 55 -9.656 -12.043 -7.552 1.00 0.00 C ATOM 837 NH1 ARG A 55 -9.746 -12.095 -8.853 1.00 0.00 N ATOM 838 NH2 ARG A 55 -9.589 -13.147 -6.857 1.00 0.00 N ATOM 0 H ARG A 55 -6.260 -7.339 -3.611 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.786 -10.167 -3.975 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.686 -8.405 -4.817 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.639 -8.313 -6.219 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.678 -10.927 -6.204 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.020 -10.784 -5.086 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.744 -8.960 -7.067 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.926 -10.193 -8.006 1.00 0.00 H new ATOM 0 HE ARG A 55 -10.436 -10.589 -6.390 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.799 -11.233 -9.395 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.763 -12.998 -9.327 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.520 -13.106 -5.840 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -9.606 -14.050 -7.331 1.00 0.00 H new ATOM 852 N THR A 56 -3.861 -8.113 -5.666 1.00 0.00 N ATOM 853 CA THR A 56 -2.661 -8.086 -6.571 1.00 0.00 C ATOM 854 C THR A 56 -1.345 -8.393 -5.831 1.00 0.00 C ATOM 855 O THR A 56 -0.570 -9.216 -6.294 1.00 0.00 O ATOM 856 CB THR A 56 -2.563 -6.718 -7.267 1.00 0.00 C ATOM 857 OG1 THR A 56 -1.428 -6.705 -8.122 1.00 0.00 O ATOM 858 CG2 THR A 56 -2.433 -5.598 -6.237 1.00 0.00 C ATOM 0 H THR A 56 -4.161 -7.201 -5.323 1.00 0.00 H new ATOM 0 HA THR A 56 -2.801 -8.875 -7.310 1.00 0.00 H new ATOM 0 HB THR A 56 -3.471 -6.555 -7.848 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.364 -5.835 -8.568 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.365 -4.638 -6.750 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.307 -5.600 -5.585 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.535 -5.755 -5.640 1.00 0.00 H new ATOM 866 N CYS A 57 -1.061 -7.731 -4.721 1.00 0.00 N ATOM 867 CA CYS A 57 0.235 -7.977 -3.997 1.00 0.00 C ATOM 868 C CYS A 57 0.064 -8.996 -2.860 1.00 0.00 C ATOM 869 O CYS A 57 0.926 -9.838 -2.662 1.00 0.00 O ATOM 870 CB CYS A 57 0.768 -6.657 -3.432 1.00 0.00 C ATOM 871 SG CYS A 57 2.580 -6.719 -3.347 1.00 0.00 S ATOM 0 H CYS A 57 -1.670 -7.035 -4.290 1.00 0.00 H new ATOM 0 HA CYS A 57 0.947 -8.390 -4.712 1.00 0.00 H new ATOM 0 HB2 CYS A 57 0.452 -5.826 -4.062 1.00 0.00 H new ATOM 0 HB3 CYS A 57 0.353 -6.481 -2.440 1.00 0.00 H new ATOM 876 N ALA A 58 -1.019 -8.922 -2.108 1.00 0.00 N ATOM 877 CA ALA A 58 -1.225 -9.884 -0.972 1.00 0.00 C ATOM 878 C ALA A 58 -1.522 -11.282 -1.518 1.00 0.00 C ATOM 879 O ALA A 58 -1.567 -11.487 -2.720 1.00 0.00 O ATOM 880 CB ALA A 58 -2.386 -9.417 -0.091 1.00 0.00 C ATOM 0 H ALA A 58 -1.765 -8.238 -2.234 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.315 -9.919 -0.373 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.527 -10.121 0.729 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.162 -8.430 0.313 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.297 -9.367 -0.687 1.00 0.00 H new