USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 300 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 22 CYS SG : rot 127:sc= -0.453 USER MOD Set 1.2: A 25 CYS SG : rot 135:sc= 0.00503 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -5.71! C(o=-5.7!,f=-3.6!) USER MOD Set 1.4: A 47 HIS : no HE2:sc= 0.457 K(o=-5.7,f=-10!) USER MOD Set 2.1: A 11 CYS SG : rot 0:sc= 0.253 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -0.913 USER MOD Set 2.3: A 31 CYS SG : rot -86:sc= 1.89 USER MOD Set 2.4: A 34 CYS SG : rot 87:sc= -3.41! USER MOD Single : A 12 CYS SG : rot -37:sc= 0.172 USER MOD Single : A 15 ASN : amide:sc= -1.55 X(o=-1.6,f=-1.3) USER MOD Single : A 19 THR OG1 : rot 4:sc= 0.965 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -4.37! C(o=-4.4!,f=-0.79!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.33 X(o=-0.33,f=-0.24) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0274 USER MOD Single : A 50 SER OG : rot 23:sc= 0.139 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.309 -8.943 7.876 1.00 0.00 N ATOM 86 CA PRO A 9 -7.878 -8.207 6.743 1.00 0.00 C ATOM 87 C PRO A 9 -8.283 -6.786 7.120 1.00 0.00 C ATOM 88 O PRO A 9 -8.485 -5.937 6.251 1.00 0.00 O ATOM 89 CB PRO A 9 -9.111 -9.032 6.367 1.00 0.00 C ATOM 90 CG PRO A 9 -9.490 -9.741 7.621 1.00 0.00 C ATOM 91 CD PRO A 9 -8.202 -10.016 8.346 1.00 0.00 C ATOM 0 HA PRO A 9 -7.161 -8.092 5.930 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.921 -8.394 6.013 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.887 -9.737 5.566 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.157 -9.130 8.229 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.019 -10.668 7.401 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.335 -9.983 9.427 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.807 -11.002 8.103 1.00 0.00 H new ATOM 99 N TRP A 10 -8.398 -6.533 8.419 1.00 0.00 N ATOM 100 CA TRP A 10 -8.778 -5.213 8.910 1.00 0.00 C ATOM 101 C TRP A 10 -7.604 -4.532 9.605 1.00 0.00 C ATOM 102 O TRP A 10 -6.514 -5.096 9.700 1.00 0.00 O ATOM 103 CB TRP A 10 -9.961 -5.326 9.873 1.00 0.00 C ATOM 104 CG TRP A 10 -10.024 -6.644 10.584 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.011 -7.258 11.264 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.160 -7.510 10.683 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.449 -8.453 11.780 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.763 -8.631 11.439 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.473 -7.448 10.210 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.634 -9.679 11.729 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.335 -8.488 10.498 1.00 0.00 C ATOM 112 CH2 TRP A 10 -12.914 -9.591 11.252 1.00 0.00 C ATOM 0 H TRP A 10 -8.234 -7.224 9.151 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.072 -4.605 8.054 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.898 -4.526 10.611 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.887 -5.176 9.319 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.013 -6.862 11.379 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.886 -9.103 12.329 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.808 -6.601 9.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.311 -10.530 12.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.352 -8.450 10.135 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.613 -10.387 11.461 1.00 0.00 H new ATOM 123 N CYS A 11 -7.834 -3.316 10.089 1.00 0.00 N ATOM 124 CA CYS A 11 -6.795 -2.558 10.776 1.00 0.00 C ATOM 125 C CYS A 11 -6.139 -3.398 11.867 1.00 0.00 C ATOM 126 O CYS A 11 -6.822 -3.995 12.701 1.00 0.00 O ATOM 127 CB CYS A 11 -7.383 -1.282 11.383 1.00 0.00 C ATOM 128 SG CYS A 11 -6.141 -0.162 12.105 1.00 0.00 S ATOM 0 H CYS A 11 -8.730 -2.835 10.018 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.034 -2.288 10.044 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.935 -0.746 10.611 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.101 -1.557 12.155 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.956 -0.679 11.964 1.00 0.00 H new ATOM 133 N CYS A 12 -4.811 -3.440 11.856 1.00 0.00 N ATOM 134 CA CYS A 12 -4.062 -4.208 12.844 1.00 0.00 C ATOM 135 C CYS A 12 -4.197 -3.587 14.231 1.00 0.00 C ATOM 136 O CYS A 12 -3.662 -4.109 15.210 1.00 0.00 O ATOM 137 CB CYS A 12 -2.587 -4.286 12.449 1.00 0.00 C ATOM 138 SG CYS A 12 -1.590 -5.347 13.521 1.00 0.00 S ATOM 0 H CYS A 12 -4.231 -2.951 11.174 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.476 -5.216 12.874 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.515 -4.653 11.425 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.166 -3.281 12.458 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.989 -5.218 14.751 1.00 0.00 H new ATOM 144 N ILE A 13 -4.913 -2.471 14.306 1.00 0.00 N ATOM 145 CA ILE A 13 -5.117 -1.779 15.573 1.00 0.00 C ATOM 146 C ILE A 13 -6.510 -2.052 16.131 1.00 0.00 C ATOM 147 O ILE A 13 -6.659 -2.690 17.173 1.00 0.00 O ATOM 148 CB ILE A 13 -4.927 -0.258 15.421 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.517 0.053 14.913 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.185 0.443 16.746 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.491 0.177 16.018 1.00 0.00 C ATOM 0 H ILE A 13 -5.362 -2.026 13.505 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.369 -2.163 16.266 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.646 0.112 14.691 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.205 -0.733 14.225 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.541 0.983 14.344 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.047 1.517 16.622 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.206 0.244 17.070 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.487 0.071 17.496 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.515 0.398 15.585 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.779 0.983 16.693 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.438 -0.760 16.572 1.00 0.00 H new ATOM 163 N CYS A 14 -7.528 -1.566 15.428 1.00 0.00 N ATOM 164 CA CYS A 14 -8.910 -1.759 15.851 1.00 0.00 C ATOM 165 C CYS A 14 -9.496 -3.026 15.234 1.00 0.00 C ATOM 166 O CYS A 14 -10.349 -3.682 15.831 1.00 0.00 O ATOM 167 CB CYS A 14 -9.759 -0.548 15.459 1.00 0.00 C ATOM 168 SG CYS A 14 -9.483 0.033 13.754 1.00 0.00 S ATOM 0 H CYS A 14 -7.422 -1.036 14.563 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.920 -1.866 16.936 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.812 -0.802 15.579 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.548 0.269 16.149 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.247 1.058 13.516 1.00 0.00 H new ATOM 173 N ASN A 15 -9.032 -3.363 14.035 1.00 0.00 N ATOM 174 CA ASN A 15 -9.510 -4.551 13.337 1.00 0.00 C ATOM 175 C ASN A 15 -10.942 -4.355 12.848 1.00 0.00 C ATOM 176 O ASN A 15 -11.729 -5.300 12.809 1.00 0.00 O ATOM 177 CB ASN A 15 -9.436 -5.772 14.256 1.00 0.00 C ATOM 178 CG ASN A 15 -8.219 -5.742 15.161 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.344 -5.683 16.384 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.035 -5.781 14.562 1.00 0.00 N ATOM 0 H ASN A 15 -8.326 -2.831 13.527 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.868 -4.716 12.471 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.338 -5.819 14.866 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.413 -6.678 13.651 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.181 -5.762 15.119 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.979 -5.830 13.545 1.00 0.00 H new ATOM 187 N GLU A 16 -11.270 -3.122 12.475 1.00 0.00 N ATOM 188 CA GLU A 16 -12.607 -2.803 11.988 1.00 0.00 C ATOM 189 C GLU A 16 -12.638 -2.770 10.463 1.00 0.00 C ATOM 190 O GLU A 16 -13.300 -3.590 9.827 1.00 0.00 O ATOM 191 CB GLU A 16 -13.070 -1.455 12.548 1.00 0.00 C ATOM 192 CG GLU A 16 -13.263 -1.456 14.055 1.00 0.00 C ATOM 193 CD GLU A 16 -14.653 -1.900 14.465 1.00 0.00 C ATOM 194 OE1 GLU A 16 -14.855 -3.118 14.657 1.00 0.00 O ATOM 195 OE2 GLU A 16 -15.540 -1.030 14.594 1.00 0.00 O ATOM 0 H GLU A 16 -10.629 -2.329 12.501 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.286 -3.584 12.331 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.339 -0.691 12.284 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -14.009 -1.176 12.070 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.525 -2.116 14.511 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -13.077 -0.454 14.442 1.00 0.00 H new ATOM 202 N ASP A 17 -11.917 -1.816 9.883 1.00 0.00 N ATOM 203 CA ASP A 17 -11.860 -1.676 8.433 1.00 0.00 C ATOM 204 C ASP A 17 -10.539 -1.047 7.999 1.00 0.00 C ATOM 205 O ASP A 17 -10.330 0.155 8.159 1.00 0.00 O ATOM 206 CB ASP A 17 -13.031 -0.826 7.935 1.00 0.00 C ATOM 207 CG ASP A 17 -14.364 -1.531 8.092 1.00 0.00 C ATOM 208 OD1 ASP A 17 -14.748 -2.286 7.174 1.00 0.00 O ATOM 209 OD2 ASP A 17 -15.023 -1.327 9.132 1.00 0.00 O ATOM 0 H ASP A 17 -11.364 -1.129 10.395 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.930 -2.671 7.994 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -13.053 0.115 8.485 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.876 -0.578 6.885 1.00 0.00 H new ATOM 214 N ALA A 18 -9.651 -1.869 7.451 1.00 0.00 N ATOM 215 CA ALA A 18 -8.351 -1.394 6.994 1.00 0.00 C ATOM 216 C ALA A 18 -8.453 -0.762 5.610 1.00 0.00 C ATOM 217 O ALA A 18 -9.016 -1.351 4.686 1.00 0.00 O ATOM 218 CB ALA A 18 -7.345 -2.536 6.982 1.00 0.00 C ATOM 0 H ALA A 18 -9.808 -2.867 7.313 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.007 -0.629 7.690 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.379 -2.166 6.639 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.242 -2.940 7.989 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.693 -3.320 6.310 1.00 0.00 H new ATOM 224 N THR A 19 -7.905 0.441 5.471 1.00 0.00 N ATOM 225 CA THR A 19 -7.937 1.154 4.200 1.00 0.00 C ATOM 226 C THR A 19 -6.531 1.529 3.745 1.00 0.00 C ATOM 227 O THR A 19 -6.358 2.320 2.817 1.00 0.00 O ATOM 228 CB THR A 19 -8.792 2.431 4.293 1.00 0.00 C ATOM 229 OG1 THR A 19 -8.584 3.246 3.135 1.00 0.00 O ATOM 230 CG2 THR A 19 -8.447 3.223 5.545 1.00 0.00 C ATOM 0 H THR A 19 -7.433 0.942 6.224 1.00 0.00 H new ATOM 0 HA THR A 19 -8.385 0.479 3.470 1.00 0.00 H new ATOM 0 HB THR A 19 -9.840 2.136 4.345 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.995 2.778 2.507 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.064 4.121 5.589 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.635 2.610 6.427 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.395 3.507 5.518 1.00 0.00 H new ATOM 238 N LEU A 20 -5.529 0.957 4.403 1.00 0.00 N ATOM 239 CA LEU A 20 -4.137 1.231 4.065 1.00 0.00 C ATOM 240 C LEU A 20 -3.254 0.026 4.375 1.00 0.00 C ATOM 241 O LEU A 20 -3.593 -0.805 5.218 1.00 0.00 O ATOM 242 CB LEU A 20 -3.636 2.454 4.835 1.00 0.00 C ATOM 243 CG LEU A 20 -4.507 3.708 4.741 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.223 4.643 5.907 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.275 4.420 3.416 1.00 0.00 C ATOM 0 H LEU A 20 -5.654 0.301 5.174 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.082 1.434 2.995 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.538 2.182 5.886 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.637 2.701 4.475 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.553 3.406 4.790 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.851 5.530 5.824 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.440 4.131 6.845 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.174 4.939 5.889 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.903 5.310 3.366 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.227 4.710 3.337 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.529 3.751 2.594 1.00 0.00 H new ATOM 257 N ARG A 21 -2.119 -0.062 3.688 1.00 0.00 N ATOM 258 CA ARG A 21 -1.187 -1.165 3.890 1.00 0.00 C ATOM 259 C ARG A 21 0.245 -0.652 4.004 1.00 0.00 C ATOM 260 O ARG A 21 0.857 -0.261 3.010 1.00 0.00 O ATOM 261 CB ARG A 21 -1.292 -2.166 2.739 1.00 0.00 C ATOM 262 CG ARG A 21 -0.319 -3.328 2.852 1.00 0.00 C ATOM 263 CD ARG A 21 -0.704 -4.470 1.924 1.00 0.00 C ATOM 264 NE ARG A 21 0.225 -5.592 2.023 1.00 0.00 N ATOM 265 CZ ARG A 21 -0.105 -6.847 1.738 1.00 0.00 C ATOM 266 NH1 ARG A 21 -1.336 -7.137 1.338 1.00 0.00 N ATOM 267 NH2 ARG A 21 0.796 -7.814 1.852 1.00 0.00 N ATOM 0 H ARG A 21 -1.823 0.617 2.987 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.451 -1.665 4.822 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.309 -2.557 2.700 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.115 -1.645 1.798 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.687 -2.986 2.611 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.296 -3.686 3.881 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.711 -4.810 2.166 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.728 -4.109 0.896 1.00 0.00 H new ATOM 0 HE ARG A 21 1.180 -5.402 2.328 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.031 -6.396 1.249 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.587 -8.101 1.120 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.744 -7.594 2.159 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.541 -8.777 1.633 1.00 0.00 H new ATOM 281 N CYS A 22 0.774 -0.656 5.223 1.00 0.00 N ATOM 282 CA CYS A 22 2.134 -0.190 5.469 1.00 0.00 C ATOM 283 C CYS A 22 3.155 -1.235 5.026 1.00 0.00 C ATOM 284 O CYS A 22 3.101 -2.389 5.450 1.00 0.00 O ATOM 285 CB CYS A 22 2.326 0.129 6.952 1.00 0.00 C ATOM 286 SG CYS A 22 3.912 0.938 7.340 1.00 0.00 S ATOM 0 H CYS A 22 0.281 -0.977 6.056 1.00 0.00 H new ATOM 0 HA CYS A 22 2.292 0.717 4.886 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.511 0.773 7.282 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.253 -0.796 7.524 1.00 0.00 H new ATOM 0 HG CYS A 22 3.690 2.030 8.009 1.00 0.00 H new ATOM 291 N ALA A 23 4.083 -0.821 4.170 1.00 0.00 N ATOM 292 CA ALA A 23 5.118 -1.719 3.671 1.00 0.00 C ATOM 293 C ALA A 23 6.249 -1.868 4.683 1.00 0.00 C ATOM 294 O ALA A 23 6.858 -2.931 4.794 1.00 0.00 O ATOM 295 CB ALA A 23 5.659 -1.214 2.342 1.00 0.00 C ATOM 0 H ALA A 23 4.140 0.131 3.807 1.00 0.00 H new ATOM 0 HA ALA A 23 4.670 -2.701 3.518 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.431 -1.894 1.981 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.849 -1.166 1.614 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.085 -0.220 2.477 1.00 0.00 H new ATOM 301 N GLY A 24 6.526 -0.795 5.418 1.00 0.00 N ATOM 302 CA GLY A 24 7.584 -0.829 6.410 1.00 0.00 C ATOM 303 C GLY A 24 7.211 -1.648 7.629 1.00 0.00 C ATOM 304 O GLY A 24 8.079 -2.064 8.397 1.00 0.00 O ATOM 0 H GLY A 24 6.036 0.097 5.344 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.486 -1.243 5.960 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.821 0.189 6.719 1.00 0.00 H new ATOM 308 N CYS A 25 5.915 -1.881 7.810 1.00 0.00 N ATOM 309 CA CYS A 25 5.427 -2.654 8.945 1.00 0.00 C ATOM 310 C CYS A 25 5.067 -4.075 8.521 1.00 0.00 C ATOM 311 O CYS A 25 4.233 -4.728 9.148 1.00 0.00 O ATOM 312 CB CYS A 25 4.208 -1.971 9.568 1.00 0.00 C ATOM 313 SG CYS A 25 4.618 -0.727 10.833 1.00 0.00 S ATOM 0 H CYS A 25 5.183 -1.545 7.184 1.00 0.00 H new ATOM 0 HA CYS A 25 6.224 -2.706 9.687 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.630 -1.493 8.778 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.568 -2.731 10.016 1.00 0.00 H new ATOM 0 HG CYS A 25 3.899 0.339 10.642 1.00 0.00 H new ATOM 318 N ASP A 26 5.702 -4.547 7.454 1.00 0.00 N ATOM 319 CA ASP A 26 5.450 -5.890 6.946 1.00 0.00 C ATOM 320 C ASP A 26 4.070 -5.978 6.301 1.00 0.00 C ATOM 321 O ASP A 26 3.347 -6.955 6.489 1.00 0.00 O ATOM 322 CB ASP A 26 5.564 -6.915 8.076 1.00 0.00 C ATOM 323 CG ASP A 26 6.717 -6.616 9.014 1.00 0.00 C ATOM 324 OD1 ASP A 26 7.839 -6.378 8.519 1.00 0.00 O ATOM 325 OD2 ASP A 26 6.497 -6.618 10.243 1.00 0.00 O ATOM 0 H ASP A 26 6.395 -4.019 6.924 1.00 0.00 H new ATOM 0 HA ASP A 26 6.201 -6.111 6.187 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.633 -6.932 8.643 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.695 -7.909 7.649 1.00 0.00 H new ATOM 330 N GLY A 27 3.711 -4.948 5.541 1.00 0.00 N ATOM 331 CA GLY A 27 2.418 -4.928 4.882 1.00 0.00 C ATOM 332 C GLY A 27 1.266 -4.870 5.865 1.00 0.00 C ATOM 333 O GLY A 27 0.160 -5.317 5.562 1.00 0.00 O ATOM 0 H GLY A 27 4.292 -4.127 5.370 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.367 -4.067 4.216 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.317 -5.818 4.261 1.00 0.00 H new ATOM 337 N ASP A 28 1.526 -4.321 7.046 1.00 0.00 N ATOM 338 CA ASP A 28 0.502 -4.207 8.078 1.00 0.00 C ATOM 339 C ASP A 28 -0.633 -3.297 7.620 1.00 0.00 C ATOM 340 O ASP A 28 -0.415 -2.129 7.294 1.00 0.00 O ATOM 341 CB ASP A 28 1.111 -3.669 9.374 1.00 0.00 C ATOM 342 CG ASP A 28 1.832 -4.744 10.164 1.00 0.00 C ATOM 343 OD1 ASP A 28 1.920 -5.886 9.668 1.00 0.00 O ATOM 344 OD2 ASP A 28 2.307 -4.442 11.279 1.00 0.00 O ATOM 0 H ASP A 28 2.437 -3.948 7.313 1.00 0.00 H new ATOM 0 HA ASP A 28 0.095 -5.201 8.262 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.809 -2.866 9.138 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.323 -3.236 9.990 1.00 0.00 H new ATOM 349 N LEU A 29 -1.846 -3.839 7.596 1.00 0.00 N ATOM 350 CA LEU A 29 -3.017 -3.076 7.176 1.00 0.00 C ATOM 351 C LEU A 29 -3.499 -2.159 8.294 1.00 0.00 C ATOM 352 O LEU A 29 -3.762 -2.608 9.410 1.00 0.00 O ATOM 353 CB LEU A 29 -4.143 -4.023 6.756 1.00 0.00 C ATOM 354 CG LEU A 29 -3.786 -5.059 5.690 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.002 -5.900 5.334 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.225 -4.378 4.450 1.00 0.00 C ATOM 0 H LEU A 29 -2.044 -4.803 7.862 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.732 -2.459 6.324 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.497 -4.550 7.642 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -4.976 -3.424 6.387 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.019 -5.719 6.096 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.728 -6.632 4.574 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.359 -6.418 6.224 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.791 -5.254 4.949 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.977 -5.131 3.702 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.969 -3.694 4.043 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.327 -3.821 4.716 1.00 0.00 H new ATOM 368 N TYR A 30 -3.615 -0.871 7.988 1.00 0.00 N ATOM 369 CA TYR A 30 -4.066 0.110 8.968 1.00 0.00 C ATOM 370 C TYR A 30 -5.281 0.875 8.453 1.00 0.00 C ATOM 371 O TYR A 30 -5.675 0.732 7.295 1.00 0.00 O ATOM 372 CB TYR A 30 -2.936 1.087 9.299 1.00 0.00 C ATOM 373 CG TYR A 30 -1.927 0.535 10.280 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.124 0.654 11.650 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.775 -0.103 9.837 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.204 0.152 12.550 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.149 -0.610 10.730 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.069 -0.479 12.085 1.00 0.00 C ATOM 379 OH TYR A 30 0.850 -0.981 12.978 1.00 0.00 O ATOM 0 H TYR A 30 -3.403 -0.482 7.069 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.353 -0.424 9.874 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.422 1.361 8.378 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.366 2.001 9.708 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.012 1.147 12.018 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.599 -0.204 8.776 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.373 0.253 13.612 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.037 -1.106 10.369 1.00 0.00 H new ATOM 0 HH TYR A 30 1.590 -1.395 12.487 1.00 0.00 H new ATOM 389 N CYS A 31 -5.870 1.690 9.321 1.00 0.00 N ATOM 390 CA CYS A 31 -7.040 2.479 8.957 1.00 0.00 C ATOM 391 C CYS A 31 -6.663 3.941 8.736 1.00 0.00 C ATOM 392 O CYS A 31 -5.484 4.295 8.735 1.00 0.00 O ATOM 393 CB CYS A 31 -8.110 2.377 10.047 1.00 0.00 C ATOM 394 SG CYS A 31 -7.535 2.874 11.702 1.00 0.00 S ATOM 0 H CYS A 31 -5.556 1.821 10.282 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.440 2.080 8.025 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.959 3.000 9.767 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.470 1.349 10.093 1.00 0.00 H new ATOM 0 HG CYS A 31 -6.982 1.857 12.293 1.00 0.00 H new ATOM 399 N ALA A 32 -7.672 4.785 8.548 1.00 0.00 N ATOM 400 CA ALA A 32 -7.447 6.209 8.328 1.00 0.00 C ATOM 401 C ALA A 32 -7.318 6.955 9.651 1.00 0.00 C ATOM 402 O ALA A 32 -6.987 8.141 9.676 1.00 0.00 O ATOM 403 CB ALA A 32 -8.574 6.799 7.494 1.00 0.00 C ATOM 0 H ALA A 32 -8.654 4.508 8.544 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.510 6.324 7.784 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.393 7.862 7.338 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.617 6.293 6.530 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.521 6.665 8.016 1.00 0.00 H new ATOM 409 N ARG A 33 -7.582 6.254 10.749 1.00 0.00 N ATOM 410 CA ARG A 33 -7.498 6.852 12.076 1.00 0.00 C ATOM 411 C ARG A 33 -6.204 6.444 12.775 1.00 0.00 C ATOM 412 O ARG A 33 -5.242 7.211 12.820 1.00 0.00 O ATOM 413 CB ARG A 33 -8.701 6.435 12.924 1.00 0.00 C ATOM 414 CG ARG A 33 -8.651 6.958 14.350 1.00 0.00 C ATOM 415 CD ARG A 33 -7.892 6.010 15.265 1.00 0.00 C ATOM 416 NE ARG A 33 -8.365 6.084 16.645 1.00 0.00 N ATOM 417 CZ ARG A 33 -9.425 5.421 17.094 1.00 0.00 C ATOM 418 NH1 ARG A 33 -10.117 4.638 16.277 1.00 0.00 N ATOM 419 NH2 ARG A 33 -9.794 5.539 18.363 1.00 0.00 N ATOM 0 H ARG A 33 -7.856 5.271 10.746 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.502 7.936 11.960 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.613 6.793 12.446 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.759 5.347 12.947 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.174 7.938 14.363 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.666 7.093 14.725 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.000 4.989 14.899 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.829 6.249 15.233 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.854 6.677 17.299 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.836 4.544 15.301 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.930 4.130 16.625 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.264 6.139 18.995 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.608 5.030 18.707 1.00 0.00 H new ATOM 433 N CYS A 34 -6.188 5.232 13.318 1.00 0.00 N ATOM 434 CA CYS A 34 -5.014 4.722 14.016 1.00 0.00 C ATOM 435 C CYS A 34 -3.734 5.103 13.277 1.00 0.00 C ATOM 436 O CYS A 34 -2.736 5.475 13.894 1.00 0.00 O ATOM 437 CB CYS A 34 -5.100 3.201 14.157 1.00 0.00 C ATOM 438 SG CYS A 34 -6.628 2.613 14.956 1.00 0.00 S ATOM 0 H CYS A 34 -6.975 4.584 13.288 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.988 5.172 15.008 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.024 2.750 13.167 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.244 2.851 14.734 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.556 2.462 14.059 1.00 0.00 H new ATOM 443 N PHE A 35 -3.771 5.009 11.952 1.00 0.00 N ATOM 444 CA PHE A 35 -2.615 5.343 11.129 1.00 0.00 C ATOM 445 C PHE A 35 -2.219 6.805 11.316 1.00 0.00 C ATOM 446 O PHE A 35 -1.116 7.106 11.772 1.00 0.00 O ATOM 447 CB PHE A 35 -2.916 5.069 9.654 1.00 0.00 C ATOM 448 CG PHE A 35 -1.744 5.313 8.747 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.590 4.555 8.866 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.796 6.300 7.777 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.490 4.778 8.033 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.718 6.528 6.941 1.00 0.00 C ATOM 453 CZ PHE A 35 0.426 5.765 7.069 1.00 0.00 C ATOM 0 H PHE A 35 -4.590 4.704 11.425 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.782 4.716 11.445 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.241 4.034 9.544 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.747 5.699 9.338 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.534 3.782 9.618 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.689 6.899 7.672 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.384 4.181 8.136 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.771 7.302 6.189 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.269 5.940 6.417 1.00 0.00 H new ATOM 463 N ARG A 36 -3.126 7.708 10.959 1.00 0.00 N ATOM 464 CA ARG A 36 -2.872 9.138 11.085 1.00 0.00 C ATOM 465 C ARG A 36 -2.635 9.521 12.543 1.00 0.00 C ATOM 466 O ARG A 36 -2.242 10.648 12.842 1.00 0.00 O ATOM 467 CB ARG A 36 -4.047 9.938 10.521 1.00 0.00 C ATOM 468 CG ARG A 36 -4.340 9.642 9.060 1.00 0.00 C ATOM 469 CD ARG A 36 -5.003 10.826 8.373 1.00 0.00 C ATOM 470 NE ARG A 36 -4.090 11.956 8.228 1.00 0.00 N ATOM 471 CZ ARG A 36 -3.203 12.063 7.245 1.00 0.00 C ATOM 472 NH1 ARG A 36 -3.110 11.112 6.326 1.00 0.00 N ATOM 473 NH2 ARG A 36 -2.406 13.122 7.181 1.00 0.00 N ATOM 0 H ARG A 36 -4.044 7.475 10.580 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.974 9.374 10.514 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.938 9.725 11.112 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.838 11.002 10.632 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.412 9.394 8.545 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.988 8.768 8.988 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.361 10.521 7.390 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.876 11.136 8.948 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.136 12.704 8.919 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.720 10.296 6.373 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.428 11.196 5.572 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.474 13.855 7.887 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.725 13.203 6.426 1.00 0.00 H new ATOM 487 N GLU A 37 -2.876 8.575 13.446 1.00 0.00 N ATOM 488 CA GLU A 37 -2.690 8.815 14.872 1.00 0.00 C ATOM 489 C GLU A 37 -1.267 8.470 15.300 1.00 0.00 C ATOM 490 O GLU A 37 -0.666 9.167 16.116 1.00 0.00 O ATOM 491 CB GLU A 37 -3.693 7.994 15.685 1.00 0.00 C ATOM 492 CG GLU A 37 -5.081 8.608 15.738 1.00 0.00 C ATOM 493 CD GLU A 37 -5.197 9.702 16.782 1.00 0.00 C ATOM 494 OE1 GLU A 37 -4.708 10.822 16.523 1.00 0.00 O ATOM 495 OE2 GLU A 37 -5.774 9.438 17.857 1.00 0.00 O ATOM 0 H GLU A 37 -3.200 7.636 13.215 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.861 9.875 15.062 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.763 6.994 15.256 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.317 7.879 16.702 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.330 9.018 14.759 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.811 7.828 15.953 1.00 0.00 H new ATOM 502 N GLY A 38 -0.733 7.387 14.743 1.00 0.00 N ATOM 503 CA GLY A 38 0.614 6.966 15.079 1.00 0.00 C ATOM 504 C GLY A 38 1.591 7.183 13.940 1.00 0.00 C ATOM 505 O GLY A 38 2.701 7.673 14.149 1.00 0.00 O ATOM 0 H GLY A 38 -1.210 6.793 14.064 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.955 7.516 15.956 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.604 5.910 15.349 1.00 0.00 H new ATOM 509 N HIS A 39 1.178 6.814 12.731 1.00 0.00 N ATOM 510 CA HIS A 39 2.025 6.970 11.554 1.00 0.00 C ATOM 511 C HIS A 39 2.012 8.414 11.062 1.00 0.00 C ATOM 512 O HIS A 39 1.912 8.670 9.862 1.00 0.00 O ATOM 513 CB HIS A 39 1.560 6.034 10.438 1.00 0.00 C ATOM 514 CG HIS A 39 1.910 4.597 10.676 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.126 3.747 11.427 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.966 3.862 10.257 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.686 2.550 11.460 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.803 2.594 10.757 1.00 0.00 N ATOM 0 H HIS A 39 0.263 6.405 12.541 1.00 0.00 H new ATOM 0 HA HIS A 39 3.046 6.710 11.834 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.479 6.123 10.328 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.004 6.356 9.496 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.251 4.002 11.885 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.785 4.208 9.644 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.296 1.684 11.974 1.00 0.00 H new ATOM 526 N ASP A 40 2.113 9.353 11.996 1.00 0.00 N ATOM 527 CA ASP A 40 2.113 10.771 11.658 1.00 0.00 C ATOM 528 C ASP A 40 3.271 11.493 12.339 1.00 0.00 C ATOM 529 O ASP A 40 3.399 12.713 12.242 1.00 0.00 O ATOM 530 CB ASP A 40 0.786 11.414 12.064 1.00 0.00 C ATOM 531 CG ASP A 40 0.675 12.855 11.603 1.00 0.00 C ATOM 532 OD1 ASP A 40 1.281 13.193 10.566 1.00 0.00 O ATOM 533 OD2 ASP A 40 -0.017 13.643 12.281 1.00 0.00 O ATOM 0 H ASP A 40 2.196 9.157 12.994 1.00 0.00 H new ATOM 0 HA ASP A 40 2.237 10.861 10.579 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.038 10.837 11.644 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.683 11.374 13.148 1.00 0.00 H new ATOM 538 N ASN A 41 4.113 10.730 13.029 1.00 0.00 N ATOM 539 CA ASN A 41 5.261 11.297 13.728 1.00 0.00 C ATOM 540 C ASN A 41 6.516 10.467 13.476 1.00 0.00 C ATOM 541 O ASN A 41 7.582 11.008 13.184 1.00 0.00 O ATOM 542 CB ASN A 41 4.981 11.376 15.231 1.00 0.00 C ATOM 543 CG ASN A 41 5.263 10.065 15.940 1.00 0.00 C ATOM 544 OD1 ASN A 41 6.057 10.014 16.880 1.00 0.00 O ATOM 545 ND2 ASN A 41 4.611 8.998 15.493 1.00 0.00 N ATOM 0 H ASN A 41 4.022 9.718 13.119 1.00 0.00 H new ATOM 0 HA ASN A 41 5.429 12.303 13.343 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.593 12.163 15.671 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.939 11.655 15.390 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.759 8.089 15.932 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.962 9.087 14.711 1.00 0.00 H new ATOM 552 N PHE A 42 6.380 9.150 13.591 1.00 0.00 N ATOM 553 CA PHE A 42 7.503 8.244 13.376 1.00 0.00 C ATOM 554 C PHE A 42 8.204 8.551 12.056 1.00 0.00 C ATOM 555 O PHE A 42 7.840 9.493 11.351 1.00 0.00 O ATOM 556 CB PHE A 42 7.023 6.792 13.385 1.00 0.00 C ATOM 557 CG PHE A 42 8.057 5.822 13.883 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.555 5.921 15.172 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.529 4.811 13.062 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.507 5.031 15.631 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.481 3.917 13.516 1.00 0.00 C ATOM 562 CZ PHE A 42 9.969 4.027 14.803 1.00 0.00 C ATOM 0 H PHE A 42 5.504 8.686 13.832 1.00 0.00 H new ATOM 0 HA PHE A 42 8.215 8.389 14.188 1.00 0.00 H new ATOM 0 HB2 PHE A 42 6.134 6.716 14.010 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.728 6.509 12.375 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.195 6.702 15.825 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.149 4.720 12.055 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.890 5.120 16.637 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.842 3.134 12.865 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.711 3.329 15.162 1.00 0.00 H new ATOM 572 N ASP A 43 9.212 7.751 11.728 1.00 0.00 N ATOM 573 CA ASP A 43 9.965 7.935 10.493 1.00 0.00 C ATOM 574 C ASP A 43 9.184 7.403 9.296 1.00 0.00 C ATOM 575 O ASP A 43 9.740 6.728 8.428 1.00 0.00 O ATOM 576 CB ASP A 43 11.321 7.233 10.587 1.00 0.00 C ATOM 577 CG ASP A 43 12.362 8.076 11.296 1.00 0.00 C ATOM 578 OD1 ASP A 43 12.216 9.316 11.304 1.00 0.00 O ATOM 579 OD2 ASP A 43 13.324 7.496 11.842 1.00 0.00 O ATOM 0 H ASP A 43 9.527 6.968 12.301 1.00 0.00 H new ATOM 0 HA ASP A 43 10.128 9.003 10.352 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.201 6.288 11.116 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.673 6.994 9.584 1.00 0.00 H new ATOM 584 N LEU A 44 7.892 7.710 9.255 1.00 0.00 N ATOM 585 CA LEU A 44 7.033 7.261 8.165 1.00 0.00 C ATOM 586 C LEU A 44 7.645 7.609 6.811 1.00 0.00 C ATOM 587 O LEU A 44 7.254 7.060 5.781 1.00 0.00 O ATOM 588 CB LEU A 44 5.647 7.895 8.288 1.00 0.00 C ATOM 589 CG LEU A 44 4.889 7.604 9.584 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.117 6.167 10.025 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.312 8.573 10.678 1.00 0.00 C ATOM 0 H LEU A 44 7.416 8.268 9.964 1.00 0.00 H new ATOM 0 HA LEU A 44 6.938 6.177 8.233 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.753 8.975 8.187 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.038 7.555 7.450 1.00 0.00 H new ATOM 0 HG LEU A 44 3.824 7.740 9.398 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.570 5.979 10.949 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.764 5.488 9.249 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.181 6.003 10.194 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.763 8.351 11.593 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.381 8.469 10.863 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.096 9.594 10.363 1.00 0.00 H new ATOM 603 N LYS A 45 8.609 8.523 6.821 1.00 0.00 N ATOM 604 CA LYS A 45 9.279 8.943 5.596 1.00 0.00 C ATOM 605 C LYS A 45 9.603 7.741 4.714 1.00 0.00 C ATOM 606 O LYS A 45 9.720 7.869 3.496 1.00 0.00 O ATOM 607 CB LYS A 45 10.564 9.706 5.928 1.00 0.00 C ATOM 608 CG LYS A 45 11.500 8.947 6.853 1.00 0.00 C ATOM 609 CD LYS A 45 12.949 9.343 6.628 1.00 0.00 C ATOM 610 CE LYS A 45 13.252 10.711 7.221 1.00 0.00 C ATOM 611 NZ LYS A 45 14.695 10.862 7.557 1.00 0.00 N ATOM 0 H LYS A 45 8.944 8.988 7.665 1.00 0.00 H new ATOM 0 HA LYS A 45 8.604 9.602 5.050 1.00 0.00 H new ATOM 0 HB2 LYS A 45 11.090 9.936 5.001 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.302 10.658 6.391 1.00 0.00 H new ATOM 0 HG2 LYS A 45 11.225 9.142 7.890 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.385 7.876 6.689 1.00 0.00 H new ATOM 0 HD2 LYS A 45 13.605 8.597 7.077 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.163 9.353 5.559 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.961 11.487 6.513 1.00 0.00 H new ATOM 0 HE3 LYS A 45 12.652 10.858 8.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 14.861 11.807 7.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 14.967 10.138 8.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 15.266 10.747 6.695 1.00 0.00 H new ATOM 625 N GLU A 46 9.744 6.576 5.337 1.00 0.00 N ATOM 626 CA GLU A 46 10.053 5.352 4.607 1.00 0.00 C ATOM 627 C GLU A 46 8.819 4.463 4.488 1.00 0.00 C ATOM 628 O GLU A 46 8.588 3.838 3.453 1.00 0.00 O ATOM 629 CB GLU A 46 11.181 4.587 5.304 1.00 0.00 C ATOM 630 CG GLU A 46 12.531 5.279 5.214 1.00 0.00 C ATOM 631 CD GLU A 46 13.668 4.405 5.707 1.00 0.00 C ATOM 632 OE1 GLU A 46 14.160 3.571 4.918 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.065 4.554 6.882 1.00 0.00 O ATOM 0 H GLU A 46 9.649 6.454 6.345 1.00 0.00 H new ATOM 0 HA GLU A 46 10.377 5.630 3.604 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.921 4.450 6.354 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.261 3.593 4.863 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.720 5.566 4.179 1.00 0.00 H new ATOM 0 HG3 GLU A 46 12.504 6.198 5.799 1.00 0.00 H new ATOM 640 N HIS A 47 8.029 4.411 5.556 1.00 0.00 N ATOM 641 CA HIS A 47 6.817 3.599 5.573 1.00 0.00 C ATOM 642 C HIS A 47 5.883 3.994 4.433 1.00 0.00 C ATOM 643 O HIS A 47 5.085 4.922 4.566 1.00 0.00 O ATOM 644 CB HIS A 47 6.097 3.747 6.913 1.00 0.00 C ATOM 645 CG HIS A 47 6.866 3.191 8.071 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.358 2.233 8.922 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.115 3.464 8.517 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.260 1.941 9.842 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.335 2.674 9.618 1.00 0.00 N ATOM 0 H HIS A 47 8.206 4.922 6.421 1.00 0.00 H new ATOM 0 HA HIS A 47 7.106 2.557 5.438 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.897 4.803 7.094 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.131 3.245 6.854 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.430 1.815 8.852 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.809 4.171 8.087 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.139 1.225 10.641 1.00 0.00 H new ATOM 657 N GLN A 48 5.989 3.284 3.314 1.00 0.00 N ATOM 658 CA GLN A 48 5.155 3.563 2.151 1.00 0.00 C ATOM 659 C GLN A 48 3.862 2.754 2.203 1.00 0.00 C ATOM 660 O GLN A 48 3.868 1.539 2.003 1.00 0.00 O ATOM 661 CB GLN A 48 5.916 3.246 0.863 1.00 0.00 C ATOM 662 CG GLN A 48 7.093 4.175 0.609 1.00 0.00 C ATOM 663 CD GLN A 48 6.722 5.638 0.748 1.00 0.00 C ATOM 664 OE1 GLN A 48 6.109 6.223 -0.146 1.00 0.00 O ATOM 665 NE2 GLN A 48 7.093 6.239 1.873 1.00 0.00 N ATOM 0 H GLN A 48 6.644 2.512 3.188 1.00 0.00 H new ATOM 0 HA GLN A 48 4.901 4.623 2.163 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.277 2.219 0.907 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.228 3.306 0.020 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.895 3.939 1.309 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.482 3.996 -0.393 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.599 5.716 2.587 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.871 7.223 2.022 1.00 0.00 H new ATOM 674 N THR A 49 2.754 3.437 2.473 1.00 0.00 N ATOM 675 CA THR A 49 1.454 2.783 2.553 1.00 0.00 C ATOM 676 C THR A 49 0.771 2.748 1.190 1.00 0.00 C ATOM 677 O THR A 49 1.207 3.413 0.250 1.00 0.00 O ATOM 678 CB THR A 49 0.529 3.492 3.560 1.00 0.00 C ATOM 679 OG1 THR A 49 0.623 4.911 3.396 1.00 0.00 O ATOM 680 CG2 THR A 49 0.894 3.116 4.988 1.00 0.00 C ATOM 0 H THR A 49 2.731 4.443 2.640 1.00 0.00 H new ATOM 0 HA THR A 49 1.634 1.763 2.892 1.00 0.00 H new ATOM 0 HB THR A 49 -0.495 3.171 3.367 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.031 5.355 4.039 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.227 3.629 5.681 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.793 2.038 5.118 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.924 3.411 5.190 1.00 0.00 H new ATOM 688 N SER A 50 -0.302 1.970 1.091 1.00 0.00 N ATOM 689 CA SER A 50 -1.043 1.846 -0.159 1.00 0.00 C ATOM 690 C SER A 50 -2.526 1.609 0.110 1.00 0.00 C ATOM 691 O SER A 50 -2.923 1.148 1.181 1.00 0.00 O ATOM 692 CB SER A 50 -0.476 0.702 -1.002 1.00 0.00 C ATOM 693 OG SER A 50 0.633 1.136 -1.770 1.00 0.00 O ATOM 0 H SER A 50 -0.678 1.416 1.861 1.00 0.00 H new ATOM 0 HA SER A 50 -0.936 2.780 -0.710 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.173 -0.118 -0.351 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.251 0.314 -1.663 1.00 0.00 H new ATOM 0 HG SER A 50 1.028 1.931 -1.354 1.00 0.00 H new ATOM 699 N PRO A 51 -3.366 1.931 -0.884 1.00 0.00 N ATOM 700 CA PRO A 51 -4.818 1.761 -0.780 1.00 0.00 C ATOM 701 C PRO A 51 -5.232 0.294 -0.775 1.00 0.00 C ATOM 702 O PRO A 51 -5.482 -0.295 -1.827 1.00 0.00 O ATOM 703 CB PRO A 51 -5.348 2.462 -2.034 1.00 0.00 C ATOM 704 CG PRO A 51 -4.221 2.401 -3.006 1.00 0.00 C ATOM 705 CD PRO A 51 -2.963 2.485 -2.188 1.00 0.00 C ATOM 0 HA PRO A 51 -5.210 2.169 0.152 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.234 1.961 -2.423 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.632 3.493 -1.821 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.251 1.475 -3.581 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -4.277 3.222 -3.721 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.153 1.909 -2.636 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.611 3.513 -2.097 1.00 0.00 H new ATOM 713 N TYR A 52 -5.302 -0.292 0.415 1.00 0.00 N ATOM 714 CA TYR A 52 -5.683 -1.692 0.557 1.00 0.00 C ATOM 715 C TYR A 52 -7.133 -1.819 1.015 1.00 0.00 C ATOM 716 O TYR A 52 -7.501 -1.340 2.088 1.00 0.00 O ATOM 717 CB TYR A 52 -4.759 -2.396 1.552 1.00 0.00 C ATOM 718 CG TYR A 52 -5.100 -3.853 1.769 1.00 0.00 C ATOM 719 CD1 TYR A 52 -6.115 -4.226 2.641 1.00 0.00 C ATOM 720 CD2 TYR A 52 -4.407 -4.856 1.104 1.00 0.00 C ATOM 721 CE1 TYR A 52 -6.430 -5.556 2.844 1.00 0.00 C ATOM 722 CE2 TYR A 52 -4.716 -6.188 1.299 1.00 0.00 C ATOM 723 CZ TYR A 52 -5.728 -6.533 2.170 1.00 0.00 C ATOM 724 OH TYR A 52 -6.038 -7.859 2.368 1.00 0.00 O ATOM 0 H TYR A 52 -5.100 0.181 1.296 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.586 -2.169 -0.419 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.731 -2.321 1.196 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.804 -1.875 2.508 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -6.668 -3.463 3.169 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.613 -4.590 0.422 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -7.221 -5.829 3.527 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -4.168 -6.955 0.772 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.451 -8.418 1.817 1.00 0.00 H new