USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=15 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= -0.738 USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 30 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 39 HIS : no HD1:sc= -4.06! C(o=-4.4!,f=-4.8!) USER MOD Set 1.5: A 47 HIS : no HE2:sc= 0.396 K(o=-4.4,f=-10!) USER MOD Set 2.1: A 11 CYS SG : rot 160:sc= 0.472 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -0.722 USER MOD Set 2.3: A 31 CYS SG : rot 173:sc= 1.65 USER MOD Set 2.4: A 34 CYS SG : rot 92:sc= -2.44 USER MOD Single : A 12 CYS SG : rot -37:sc= 0.192 USER MOD Single : A 15 ASN :FLIP amide:sc= -0.626 F(o=-1.5,f=-0.63) USER MOD Single : A 19 THR OG1 : rot 0:sc= 0.889 USER MOD Single : A 41 ASN :FLIP amide:sc= -0.812 F(o=-3,f=-0.81) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -3.03 X(o=-3,f=-3.2!) USER MOD Single : A 49 THR OG1 : rot -141:sc= 0.0701 USER MOD Single : A 50 SER OG : rot 180:sc= -0.912 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.478 -8.971 7.781 1.00 0.00 N ATOM 86 CA PRO A 9 -7.965 -8.143 6.674 1.00 0.00 C ATOM 87 C PRO A 9 -8.294 -6.720 7.115 1.00 0.00 C ATOM 88 O PRO A 9 -8.251 -5.787 6.313 1.00 0.00 O ATOM 89 CB PRO A 9 -9.234 -8.868 6.220 1.00 0.00 C ATOM 90 CG PRO A 9 -9.694 -9.616 7.423 1.00 0.00 C ATOM 91 CD PRO A 9 -8.448 -10.009 8.168 1.00 0.00 C ATOM 0 HA PRO A 9 -7.217 -8.032 5.889 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.992 -8.163 5.878 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.029 -9.543 5.389 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.341 -8.996 8.044 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.272 -10.495 7.138 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.612 -10.024 9.245 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.107 -11.004 7.883 1.00 0.00 H new ATOM 99 N TRP A 10 -8.621 -6.563 8.392 1.00 0.00 N ATOM 100 CA TRP A 10 -8.956 -5.253 8.939 1.00 0.00 C ATOM 101 C TRP A 10 -7.748 -4.624 9.625 1.00 0.00 C ATOM 102 O TRP A 10 -6.680 -5.231 9.702 1.00 0.00 O ATOM 103 CB TRP A 10 -10.115 -5.373 9.930 1.00 0.00 C ATOM 104 CG TRP A 10 -10.190 -6.713 10.598 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.160 -7.400 11.175 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.356 -7.528 10.755 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.616 -8.593 11.681 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.960 -8.695 11.437 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.697 -7.385 10.387 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.857 -9.711 11.757 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.586 -8.395 10.705 1.00 0.00 C ATOM 112 CH2 TRP A 10 -13.163 -9.545 11.385 1.00 0.00 C ATOM 0 H TRP A 10 -8.661 -7.326 9.068 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.258 -4.609 8.113 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.013 -4.600 10.692 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.052 -5.183 9.407 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.138 -7.056 11.226 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.046 -9.290 12.161 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -13.032 -6.502 9.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.533 -10.599 12.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.624 -8.296 10.425 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.882 -10.316 11.620 1.00 0.00 H new ATOM 123 N CYS A 11 -7.924 -3.404 10.121 1.00 0.00 N ATOM 124 CA CYS A 11 -6.848 -2.692 10.800 1.00 0.00 C ATOM 125 C CYS A 11 -6.193 -3.576 11.857 1.00 0.00 C ATOM 126 O CYS A 11 -6.873 -4.146 12.712 1.00 0.00 O ATOM 127 CB CYS A 11 -7.383 -1.414 11.448 1.00 0.00 C ATOM 128 SG CYS A 11 -6.089 -0.322 12.119 1.00 0.00 S ATOM 0 H CYS A 11 -8.802 -2.888 10.065 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.096 -2.427 10.057 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.963 -0.861 10.710 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.067 -1.686 12.252 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.565 0.880 12.258 1.00 0.00 H new ATOM 133 N CYS A 12 -4.871 -3.685 11.793 1.00 0.00 N ATOM 134 CA CYS A 12 -4.124 -4.500 12.745 1.00 0.00 C ATOM 135 C CYS A 12 -4.190 -3.898 14.145 1.00 0.00 C ATOM 136 O CYS A 12 -3.651 -4.461 15.099 1.00 0.00 O ATOM 137 CB CYS A 12 -2.666 -4.632 12.301 1.00 0.00 C ATOM 138 SG CYS A 12 -1.688 -5.772 13.307 1.00 0.00 S ATOM 0 H CYS A 12 -4.294 -3.220 11.092 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.578 -5.490 12.773 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.642 -4.967 11.264 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.199 -3.648 12.328 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.051 -5.673 14.551 1.00 0.00 H new ATOM 144 N ILE A 13 -4.851 -2.752 14.260 1.00 0.00 N ATOM 145 CA ILE A 13 -4.986 -2.074 15.544 1.00 0.00 C ATOM 146 C ILE A 13 -6.369 -2.305 16.144 1.00 0.00 C ATOM 147 O ILE A 13 -6.506 -2.945 17.187 1.00 0.00 O ATOM 148 CB ILE A 13 -4.744 -0.559 15.408 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.339 -0.292 14.863 1.00 0.00 C ATOM 150 CG2 ILE A 13 -4.936 0.130 16.751 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.268 -0.285 15.930 1.00 0.00 C ATOM 0 H ILE A 13 -5.302 -2.273 13.480 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.230 -2.496 16.206 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.470 -0.151 14.705 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.096 -1.052 14.121 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.334 0.669 14.349 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.762 1.200 16.639 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.954 -0.037 17.103 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.230 -0.279 17.474 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.299 -0.090 15.471 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.487 0.494 16.660 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.245 -1.254 16.429 1.00 0.00 H new ATOM 163 N CYS A 14 -7.392 -1.780 15.478 1.00 0.00 N ATOM 164 CA CYS A 14 -8.765 -1.929 15.944 1.00 0.00 C ATOM 165 C CYS A 14 -9.429 -3.143 15.301 1.00 0.00 C ATOM 166 O CYS A 14 -10.304 -3.772 15.895 1.00 0.00 O ATOM 167 CB CYS A 14 -9.572 -0.667 15.631 1.00 0.00 C ATOM 168 SG CYS A 14 -9.365 -0.056 13.928 1.00 0.00 S ATOM 0 H CYS A 14 -7.296 -1.247 14.613 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.742 -2.079 17.023 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.628 -0.871 15.807 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.280 0.120 16.326 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.087 1.012 13.759 1.00 0.00 H new ATOM 173 N ASN A 15 -9.005 -3.467 14.084 1.00 0.00 N ATOM 174 CA ASN A 15 -9.559 -4.605 13.359 1.00 0.00 C ATOM 175 C ASN A 15 -10.985 -4.316 12.899 1.00 0.00 C ATOM 176 O ASN A 15 -11.825 -5.214 12.852 1.00 0.00 O ATOM 177 CB ASN A 15 -9.538 -5.856 14.240 1.00 0.00 C ATOM 178 CG ASN A 15 -8.211 -6.042 14.949 1.00 0.00 C ATOM 179 OD1 ASN A 15 -7.153 -6.262 14.176 1.00 0.00 O flip ATOM 180 ND2 ASN A 15 -8.137 -5.988 16.177 1.00 0.00 N flip ATOM 0 H ASN A 15 -8.280 -2.958 13.579 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.941 -4.779 12.478 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.336 -5.789 14.980 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.745 -6.733 13.626 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -8.976 -5.817 16.731 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.237 -6.115 16.640 1.00 0.00 H new ATOM 187 N GLU A 16 -11.248 -3.058 12.561 1.00 0.00 N ATOM 188 CA GLU A 16 -12.572 -2.652 12.105 1.00 0.00 C ATOM 189 C GLU A 16 -12.630 -2.598 10.581 1.00 0.00 C ATOM 190 O GLU A 16 -13.376 -3.348 9.951 1.00 0.00 O ATOM 191 CB GLU A 16 -12.940 -1.286 12.689 1.00 0.00 C ATOM 192 CG GLU A 16 -13.224 -1.319 14.182 1.00 0.00 C ATOM 193 CD GLU A 16 -14.149 -0.202 14.624 1.00 0.00 C ATOM 194 OE1 GLU A 16 -14.996 0.224 13.812 1.00 0.00 O ATOM 195 OE2 GLU A 16 -14.027 0.245 15.784 1.00 0.00 O ATOM 0 H GLU A 16 -10.563 -2.303 12.594 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.291 -3.394 12.453 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.126 -0.587 12.498 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.818 -0.902 12.169 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.670 -2.279 14.442 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.284 -1.245 14.729 1.00 0.00 H new ATOM 202 N ASP A 17 -11.839 -1.705 9.996 1.00 0.00 N ATOM 203 CA ASP A 17 -11.799 -1.553 8.547 1.00 0.00 C ATOM 204 C ASP A 17 -10.476 -0.938 8.101 1.00 0.00 C ATOM 205 O ASP A 17 -10.251 0.261 8.266 1.00 0.00 O ATOM 206 CB ASP A 17 -12.965 -0.685 8.071 1.00 0.00 C ATOM 207 CG ASP A 17 -13.094 0.598 8.869 1.00 0.00 C ATOM 208 OD1 ASP A 17 -13.634 0.547 9.994 1.00 0.00 O ATOM 209 OD2 ASP A 17 -12.654 1.654 8.368 1.00 0.00 O ATOM 0 H ASP A 17 -11.217 -1.076 10.503 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.888 -2.543 8.100 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -12.827 -0.442 7.017 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -13.892 -1.253 8.148 1.00 0.00 H new ATOM 214 N ALA A 18 -9.604 -1.767 7.538 1.00 0.00 N ATOM 215 CA ALA A 18 -8.304 -1.304 7.068 1.00 0.00 C ATOM 216 C ALA A 18 -8.414 -0.672 5.684 1.00 0.00 C ATOM 217 O ALA A 18 -8.974 -1.265 4.761 1.00 0.00 O ATOM 218 CB ALA A 18 -7.310 -2.456 7.047 1.00 0.00 C ATOM 0 H ALA A 18 -9.774 -2.763 7.396 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.945 -0.541 7.759 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.344 -2.096 6.694 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.201 -2.861 8.053 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.672 -3.237 6.379 1.00 0.00 H new ATOM 224 N THR A 19 -7.875 0.536 5.546 1.00 0.00 N ATOM 225 CA THR A 19 -7.914 1.249 4.276 1.00 0.00 C ATOM 226 C THR A 19 -6.509 1.604 3.802 1.00 0.00 C ATOM 227 O THR A 19 -6.339 2.337 2.827 1.00 0.00 O ATOM 228 CB THR A 19 -8.749 2.539 4.382 1.00 0.00 C ATOM 229 OG1 THR A 19 -8.500 3.379 3.249 1.00 0.00 O ATOM 230 CG2 THR A 19 -8.420 3.294 5.661 1.00 0.00 C ATOM 0 H THR A 19 -7.406 1.040 6.299 1.00 0.00 H new ATOM 0 HA THR A 19 -8.381 0.581 3.552 1.00 0.00 H new ATOM 0 HB THR A 19 -9.803 2.262 4.404 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.852 2.944 2.656 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.022 4.201 5.713 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.639 2.663 6.522 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.363 3.560 5.665 1.00 0.00 H new ATOM 238 N LEU A 20 -5.506 1.080 4.496 1.00 0.00 N ATOM 239 CA LEU A 20 -4.114 1.342 4.145 1.00 0.00 C ATOM 240 C LEU A 20 -3.233 0.144 4.485 1.00 0.00 C ATOM 241 O LEU A 20 -3.527 -0.613 5.410 1.00 0.00 O ATOM 242 CB LEU A 20 -3.608 2.586 4.878 1.00 0.00 C ATOM 243 CG LEU A 20 -4.518 3.813 4.824 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.258 4.723 6.015 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.317 4.569 3.519 1.00 0.00 C ATOM 0 H LEU A 20 -5.630 0.471 5.305 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.062 1.515 3.070 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.444 2.326 5.924 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.638 2.859 4.462 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.554 3.476 4.869 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.915 5.591 5.960 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.454 4.178 6.939 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.219 5.053 6.001 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.973 5.439 3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.280 4.895 3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.554 3.915 2.680 1.00 0.00 H new ATOM 257 N ARG A 21 -2.150 -0.020 3.731 1.00 0.00 N ATOM 258 CA ARG A 21 -1.225 -1.125 3.953 1.00 0.00 C ATOM 259 C ARG A 21 0.210 -0.619 4.066 1.00 0.00 C ATOM 260 O ARG A 21 0.828 -0.244 3.069 1.00 0.00 O ATOM 261 CB ARG A 21 -1.330 -2.142 2.815 1.00 0.00 C ATOM 262 CG ARG A 21 -0.356 -3.302 2.942 1.00 0.00 C ATOM 263 CD ARG A 21 -0.160 -4.014 1.613 1.00 0.00 C ATOM 264 NE ARG A 21 0.757 -5.144 1.728 1.00 0.00 N ATOM 265 CZ ARG A 21 0.876 -6.090 0.803 1.00 0.00 C ATOM 266 NH1 ARG A 21 0.141 -6.042 -0.299 1.00 0.00 N ATOM 267 NH2 ARG A 21 1.733 -7.088 0.979 1.00 0.00 N ATOM 0 H ARG A 21 -1.892 0.598 2.962 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.496 -1.610 4.891 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.346 -2.534 2.782 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.154 -1.633 1.867 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.604 -2.934 3.304 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.726 -4.010 3.684 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.124 -4.365 1.244 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.225 -3.308 0.877 1.00 0.00 H new ATOM 0 HE ARG A 21 1.338 -5.211 2.564 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.519 -5.277 -0.439 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.235 -6.770 -1.007 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.301 -7.129 1.825 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.824 -7.814 0.268 1.00 0.00 H new ATOM 281 N CYS A 22 0.734 -0.610 5.287 1.00 0.00 N ATOM 282 CA CYS A 22 2.095 -0.149 5.532 1.00 0.00 C ATOM 283 C CYS A 22 3.112 -1.195 5.085 1.00 0.00 C ATOM 284 O CYS A 22 3.042 -2.355 5.488 1.00 0.00 O ATOM 285 CB CYS A 22 2.290 0.166 7.016 1.00 0.00 C ATOM 286 SG CYS A 22 3.890 0.943 7.408 1.00 0.00 S ATOM 0 H CYS A 22 0.236 -0.917 6.123 1.00 0.00 H new ATOM 0 HA CYS A 22 2.254 0.759 4.951 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.488 0.826 7.345 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.197 -0.757 7.588 1.00 0.00 H new ATOM 0 HG CYS A 22 3.688 2.039 8.077 1.00 0.00 H new ATOM 291 N ALA A 23 4.057 -0.774 4.251 1.00 0.00 N ATOM 292 CA ALA A 23 5.090 -1.673 3.751 1.00 0.00 C ATOM 293 C ALA A 23 6.197 -1.864 4.782 1.00 0.00 C ATOM 294 O ALA A 23 6.739 -2.959 4.929 1.00 0.00 O ATOM 295 CB ALA A 23 5.667 -1.141 2.447 1.00 0.00 C ATOM 0 H ALA A 23 4.129 0.184 3.907 1.00 0.00 H new ATOM 0 HA ALA A 23 4.632 -2.644 3.563 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.437 -1.822 2.085 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.874 -1.062 1.704 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.104 -0.157 2.617 1.00 0.00 H new ATOM 301 N GLY A 24 6.529 -0.791 5.494 1.00 0.00 N ATOM 302 CA GLY A 24 7.571 -0.863 6.502 1.00 0.00 C ATOM 303 C GLY A 24 7.170 -1.714 7.690 1.00 0.00 C ATOM 304 O GLY A 24 8.024 -2.182 8.444 1.00 0.00 O ATOM 0 H GLY A 24 6.095 0.126 5.391 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.477 -1.272 6.055 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.811 0.144 6.844 1.00 0.00 H new ATOM 308 N CYS A 25 5.867 -1.914 7.861 1.00 0.00 N ATOM 309 CA CYS A 25 5.354 -2.712 8.968 1.00 0.00 C ATOM 310 C CYS A 25 4.970 -4.111 8.496 1.00 0.00 C ATOM 311 O CYS A 25 4.098 -4.756 9.080 1.00 0.00 O ATOM 312 CB CYS A 25 4.143 -2.024 9.601 1.00 0.00 C ATOM 313 SG CYS A 25 4.568 -0.801 10.882 1.00 0.00 S ATOM 0 H CYS A 25 5.147 -1.534 7.246 1.00 0.00 H new ATOM 0 HA CYS A 25 6.143 -2.803 9.715 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.569 -1.529 8.818 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.495 -2.783 10.039 1.00 0.00 H new ATOM 0 HG CYS A 25 3.479 -0.272 11.356 1.00 0.00 H new ATOM 318 N ASP A 26 5.626 -4.574 7.438 1.00 0.00 N ATOM 319 CA ASP A 26 5.355 -5.897 6.889 1.00 0.00 C ATOM 320 C ASP A 26 3.960 -5.954 6.272 1.00 0.00 C ATOM 321 O ASP A 26 3.212 -6.906 6.492 1.00 0.00 O ATOM 322 CB ASP A 26 5.488 -6.962 7.978 1.00 0.00 C ATOM 323 CG ASP A 26 5.751 -8.343 7.409 1.00 0.00 C ATOM 324 OD1 ASP A 26 4.916 -8.827 6.617 1.00 0.00 O ATOM 325 OD2 ASP A 26 6.792 -8.939 7.756 1.00 0.00 O ATOM 0 H ASP A 26 6.350 -4.052 6.943 1.00 0.00 H new ATOM 0 HA ASP A 26 6.088 -6.095 6.107 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.300 -6.689 8.652 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.575 -6.985 8.573 1.00 0.00 H new ATOM 330 N GLY A 27 3.618 -4.928 5.500 1.00 0.00 N ATOM 331 CA GLY A 27 2.314 -4.880 4.864 1.00 0.00 C ATOM 332 C GLY A 27 1.179 -4.867 5.869 1.00 0.00 C ATOM 333 O GLY A 27 0.113 -5.429 5.620 1.00 0.00 O ATOM 0 H GLY A 27 4.220 -4.129 5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.251 -3.990 4.238 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.202 -5.741 4.206 1.00 0.00 H new ATOM 337 N ASP A 28 1.409 -4.225 7.009 1.00 0.00 N ATOM 338 CA ASP A 28 0.397 -4.141 8.057 1.00 0.00 C ATOM 339 C ASP A 28 -0.767 -3.259 7.618 1.00 0.00 C ATOM 340 O ASP A 28 -0.584 -2.085 7.295 1.00 0.00 O ATOM 341 CB ASP A 28 1.011 -3.592 9.345 1.00 0.00 C ATOM 342 CG ASP A 28 1.643 -4.678 10.194 1.00 0.00 C ATOM 343 OD1 ASP A 28 1.934 -5.763 9.649 1.00 0.00 O ATOM 344 OD2 ASP A 28 1.846 -4.443 11.404 1.00 0.00 O ATOM 0 H ASP A 28 2.287 -3.755 7.231 1.00 0.00 H new ATOM 0 HA ASP A 28 0.018 -5.146 8.244 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.765 -2.845 9.095 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.240 -3.085 9.924 1.00 0.00 H new ATOM 349 N LEU A 29 -1.966 -3.833 7.607 1.00 0.00 N ATOM 350 CA LEU A 29 -3.161 -3.100 7.206 1.00 0.00 C ATOM 351 C LEU A 29 -3.639 -2.183 8.328 1.00 0.00 C ATOM 352 O LEU A 29 -4.022 -2.647 9.402 1.00 0.00 O ATOM 353 CB LEU A 29 -4.275 -4.074 6.819 1.00 0.00 C ATOM 354 CG LEU A 29 -3.884 -5.190 5.849 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.050 -6.141 5.632 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.417 -4.605 4.524 1.00 0.00 C ATOM 0 H LEU A 29 -2.135 -4.803 7.871 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.908 -2.486 6.342 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.663 -4.531 7.729 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.091 -3.504 6.375 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.059 -5.753 6.286 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.753 -6.928 4.939 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.339 -6.586 6.584 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.895 -5.592 5.217 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.143 -5.413 3.846 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.222 -4.018 4.082 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.552 -3.965 4.694 1.00 0.00 H new ATOM 368 N TYR A 30 -3.616 -0.880 8.070 1.00 0.00 N ATOM 369 CA TYR A 30 -4.047 0.102 9.058 1.00 0.00 C ATOM 370 C TYR A 30 -5.256 0.885 8.556 1.00 0.00 C ATOM 371 O TYR A 30 -5.602 0.827 7.376 1.00 0.00 O ATOM 372 CB TYR A 30 -2.902 1.063 9.384 1.00 0.00 C ATOM 373 CG TYR A 30 -1.884 0.488 10.342 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.042 0.618 11.716 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.762 -0.185 9.873 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.114 0.095 12.595 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.171 -0.713 10.745 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.009 -0.570 12.105 1.00 0.00 C ATOM 379 OH TYR A 30 0.918 -1.093 12.976 1.00 0.00 O ATOM 0 H TYR A 30 -3.304 -0.479 7.185 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.334 -0.432 9.964 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.400 1.344 8.458 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.316 1.976 9.812 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.906 1.137 12.104 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.617 -0.297 8.809 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.253 0.206 13.660 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.036 -1.235 10.364 1.00 0.00 H new ATOM 0 HH TYR A 30 1.634 -1.530 12.469 1.00 0.00 H new ATOM 389 N CYS A 31 -5.894 1.619 9.461 1.00 0.00 N ATOM 390 CA CYS A 31 -7.065 2.416 9.113 1.00 0.00 C ATOM 391 C CYS A 31 -6.680 3.873 8.876 1.00 0.00 C ATOM 392 O CYS A 31 -5.499 4.218 8.850 1.00 0.00 O ATOM 393 CB CYS A 31 -8.115 2.328 10.222 1.00 0.00 C ATOM 394 SG CYS A 31 -7.499 2.803 11.869 1.00 0.00 S ATOM 0 H CYS A 31 -5.620 1.679 10.442 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.486 2.015 8.191 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.957 2.969 9.962 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.494 1.307 10.268 1.00 0.00 H new ATOM 0 HG CYS A 31 -8.491 2.840 12.709 1.00 0.00 H new ATOM 399 N ALA A 32 -7.686 4.724 8.703 1.00 0.00 N ATOM 400 CA ALA A 32 -7.454 6.144 8.471 1.00 0.00 C ATOM 401 C ALA A 32 -7.210 6.883 9.782 1.00 0.00 C ATOM 402 O ALA A 32 -6.870 8.066 9.785 1.00 0.00 O ATOM 403 CB ALA A 32 -8.633 6.757 7.729 1.00 0.00 C ATOM 0 H ALA A 32 -8.670 4.454 8.719 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.559 6.244 7.856 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.446 7.818 7.562 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.759 6.256 6.769 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.539 6.637 8.323 1.00 0.00 H new ATOM 409 N ARG A 33 -7.388 6.178 10.895 1.00 0.00 N ATOM 410 CA ARG A 33 -7.189 6.768 12.213 1.00 0.00 C ATOM 411 C ARG A 33 -5.883 6.281 12.835 1.00 0.00 C ATOM 412 O ARG A 33 -4.873 6.985 12.815 1.00 0.00 O ATOM 413 CB ARG A 33 -8.363 6.424 13.132 1.00 0.00 C ATOM 414 CG ARG A 33 -8.084 6.692 14.602 1.00 0.00 C ATOM 415 CD ARG A 33 -7.941 5.398 15.386 1.00 0.00 C ATOM 416 NE ARG A 33 -8.366 5.550 16.776 1.00 0.00 N ATOM 417 CZ ARG A 33 -8.759 4.536 17.539 1.00 0.00 C ATOM 418 NH1 ARG A 33 -8.780 3.304 17.051 1.00 0.00 N ATOM 419 NH2 ARG A 33 -9.130 4.754 18.794 1.00 0.00 N ATOM 0 H ARG A 33 -7.670 5.198 10.910 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.134 7.850 12.094 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.235 7.001 12.825 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.617 5.372 13.005 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.172 7.280 14.699 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -8.893 7.287 15.025 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.534 4.618 14.909 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.902 5.070 15.358 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.361 6.486 17.182 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.494 3.132 16.087 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.082 2.528 17.639 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.114 5.701 19.174 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.432 3.975 19.379 1.00 0.00 H new ATOM 433 N CYS A 34 -5.911 5.073 13.388 1.00 0.00 N ATOM 434 CA CYS A 34 -4.732 4.492 14.017 1.00 0.00 C ATOM 435 C CYS A 34 -3.470 4.839 13.232 1.00 0.00 C ATOM 436 O CYS A 34 -2.381 4.939 13.799 1.00 0.00 O ATOM 437 CB CYS A 34 -4.879 2.972 14.120 1.00 0.00 C ATOM 438 SG CYS A 34 -6.376 2.429 15.005 1.00 0.00 S ATOM 0 H CYS A 34 -6.739 4.477 13.413 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.643 4.911 15.019 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.890 2.550 13.115 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.003 2.566 14.626 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.339 2.240 14.153 1.00 0.00 H new ATOM 443 N PHE A 35 -3.624 5.022 11.925 1.00 0.00 N ATOM 444 CA PHE A 35 -2.498 5.358 11.062 1.00 0.00 C ATOM 445 C PHE A 35 -2.180 6.848 11.137 1.00 0.00 C ATOM 446 O PHE A 35 -1.051 7.239 11.434 1.00 0.00 O ATOM 447 CB PHE A 35 -2.801 4.962 9.615 1.00 0.00 C ATOM 448 CG PHE A 35 -1.654 5.202 8.675 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.551 4.364 8.679 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.680 6.266 7.788 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.506 4.584 7.815 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.627 6.490 6.922 1.00 0.00 C ATOM 453 CZ PHE A 35 0.467 5.648 6.935 1.00 0.00 C ATOM 0 H PHE A 35 -4.518 4.943 11.440 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.628 4.801 11.410 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.071 3.906 9.584 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.669 5.523 9.267 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.516 3.530 9.364 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.533 6.928 7.773 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.361 3.925 7.828 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.660 7.323 6.235 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.291 5.821 6.258 1.00 0.00 H new ATOM 463 N ARG A 36 -3.184 7.676 10.865 1.00 0.00 N ATOM 464 CA ARG A 36 -3.013 9.123 10.900 1.00 0.00 C ATOM 465 C ARG A 36 -2.663 9.595 12.308 1.00 0.00 C ATOM 466 O ARG A 36 -2.183 10.713 12.497 1.00 0.00 O ATOM 467 CB ARG A 36 -4.286 9.821 10.419 1.00 0.00 C ATOM 468 CG ARG A 36 -5.324 10.016 11.512 1.00 0.00 C ATOM 469 CD ARG A 36 -6.581 10.682 10.974 1.00 0.00 C ATOM 470 NE ARG A 36 -7.715 10.523 11.880 1.00 0.00 N ATOM 471 CZ ARG A 36 -8.752 11.353 11.912 1.00 0.00 C ATOM 472 NH1 ARG A 36 -8.799 12.393 11.091 1.00 0.00 N ATOM 473 NH2 ARG A 36 -9.746 11.142 12.765 1.00 0.00 N ATOM 0 H ARG A 36 -4.125 7.369 10.618 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.191 9.382 10.233 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.022 10.793 10.003 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.727 9.237 9.611 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.581 9.051 11.948 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.902 10.625 12.312 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.390 11.743 10.816 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.830 10.255 10.003 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.711 9.732 12.523 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.038 12.558 10.432 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.596 13.028 11.118 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.715 10.342 13.397 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.542 11.780 12.789 1.00 0.00 H new ATOM 487 N GLU A 37 -2.906 8.736 13.293 1.00 0.00 N ATOM 488 CA GLU A 37 -2.617 9.067 14.683 1.00 0.00 C ATOM 489 C GLU A 37 -1.192 8.666 15.053 1.00 0.00 C ATOM 490 O GLU A 37 -0.481 9.411 15.727 1.00 0.00 O ATOM 491 CB GLU A 37 -3.612 8.370 15.614 1.00 0.00 C ATOM 492 CG GLU A 37 -3.173 6.981 16.045 1.00 0.00 C ATOM 493 CD GLU A 37 -3.960 6.462 17.232 1.00 0.00 C ATOM 494 OE1 GLU A 37 -3.605 6.809 18.378 1.00 0.00 O ATOM 495 OE2 GLU A 37 -4.932 5.708 17.015 1.00 0.00 O ATOM 0 H GLU A 37 -3.302 7.806 13.154 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.715 10.146 14.800 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.760 8.986 16.501 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.577 8.297 15.112 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.288 6.292 15.208 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.113 7.001 16.298 1.00 0.00 H new ATOM 502 N GLY A 38 -0.782 7.483 14.608 1.00 0.00 N ATOM 503 CA GLY A 38 0.556 7.003 14.902 1.00 0.00 C ATOM 504 C GLY A 38 1.519 7.228 13.753 1.00 0.00 C ATOM 505 O GLY A 38 2.624 7.734 13.950 1.00 0.00 O ATOM 0 H GLY A 38 -1.352 6.848 14.049 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.932 7.508 15.792 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.514 5.939 15.134 1.00 0.00 H new ATOM 509 N HIS A 39 1.100 6.850 12.549 1.00 0.00 N ATOM 510 CA HIS A 39 1.934 7.013 11.364 1.00 0.00 C ATOM 511 C HIS A 39 1.894 8.455 10.866 1.00 0.00 C ATOM 512 O HIS A 39 1.774 8.704 9.666 1.00 0.00 O ATOM 513 CB HIS A 39 1.473 6.066 10.256 1.00 0.00 C ATOM 514 CG HIS A 39 1.813 4.630 10.516 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.059 3.814 11.333 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.833 3.865 10.061 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.601 2.610 11.370 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.678 2.614 10.606 1.00 0.00 N ATOM 0 H HIS A 39 0.189 6.429 12.369 1.00 0.00 H new ATOM 0 HA HIS A 39 2.961 6.769 11.636 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.394 6.159 10.135 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.927 6.374 9.314 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.622 4.180 9.394 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.227 1.766 11.930 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.295 1.817 10.447 1.00 0.00 H new ATOM 526 N ASP A 40 1.995 9.400 11.794 1.00 0.00 N ATOM 527 CA ASP A 40 1.971 10.816 11.449 1.00 0.00 C ATOM 528 C ASP A 40 3.128 11.557 12.112 1.00 0.00 C ATOM 529 O ASP A 40 3.278 12.767 11.949 1.00 0.00 O ATOM 530 CB ASP A 40 0.641 11.443 11.870 1.00 0.00 C ATOM 531 CG ASP A 40 0.343 12.726 11.120 1.00 0.00 C ATOM 532 OD1 ASP A 40 0.994 13.751 11.414 1.00 0.00 O ATOM 533 OD2 ASP A 40 -0.542 12.707 10.239 1.00 0.00 O ATOM 0 H ASP A 40 2.094 9.211 12.791 1.00 0.00 H new ATOM 0 HA ASP A 40 2.079 10.903 10.368 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.165 10.729 11.698 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.662 11.648 12.940 1.00 0.00 H new ATOM 538 N ASN A 41 3.944 10.821 12.861 1.00 0.00 N ATOM 539 CA ASN A 41 5.087 11.408 13.550 1.00 0.00 C ATOM 540 C ASN A 41 6.331 10.544 13.373 1.00 0.00 C ATOM 541 O ASN A 41 7.432 11.056 13.168 1.00 0.00 O ATOM 542 CB ASN A 41 4.778 11.580 15.039 1.00 0.00 C ATOM 543 CG ASN A 41 4.930 10.285 15.813 1.00 0.00 C ATOM 544 OD1 ASN A 41 4.168 9.270 15.423 1.00 0.00 O flip ATOM 545 ND2 ASN A 41 5.723 10.198 16.751 1.00 0.00 N flip ATOM 0 H ASN A 41 3.834 9.817 13.006 1.00 0.00 H new ATOM 0 HA ASN A 41 5.281 12.387 13.111 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.444 12.333 15.461 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.760 11.953 15.156 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.289 11.004 17.017 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.814 9.320 17.262 1.00 0.00 H new ATOM 552 N PHE A 42 6.149 9.230 13.453 1.00 0.00 N ATOM 553 CA PHE A 42 7.257 8.294 13.302 1.00 0.00 C ATOM 554 C PHE A 42 8.037 8.577 12.022 1.00 0.00 C ATOM 555 O PHE A 42 7.780 9.562 11.330 1.00 0.00 O ATOM 556 CB PHE A 42 6.738 6.855 13.290 1.00 0.00 C ATOM 557 CG PHE A 42 7.667 5.876 13.949 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.059 6.053 15.266 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.149 4.780 13.252 1.00 0.00 C ATOM 560 CE1 PHE A 42 8.914 5.154 15.875 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.004 3.878 13.856 1.00 0.00 C ATOM 562 CZ PHE A 42 9.387 4.065 15.170 1.00 0.00 C ATOM 0 H PHE A 42 5.245 8.789 13.622 1.00 0.00 H new ATOM 0 HA PHE A 42 7.928 8.423 14.151 1.00 0.00 H new ATOM 0 HB2 PHE A 42 5.772 6.822 13.793 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.571 6.546 12.258 1.00 0.00 H new ATOM 0 HD1 PHE A 42 7.692 6.903 15.823 1.00 0.00 H new ATOM 0 HD2 PHE A 42 7.853 4.629 12.224 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.212 5.303 16.902 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.372 3.028 13.301 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.055 3.361 15.645 1.00 0.00 H new ATOM 572 N ASP A 43 8.992 7.706 11.714 1.00 0.00 N ATOM 573 CA ASP A 43 9.811 7.860 10.517 1.00 0.00 C ATOM 574 C ASP A 43 9.057 7.389 9.279 1.00 0.00 C ATOM 575 O ASP A 43 9.638 6.783 8.377 1.00 0.00 O ATOM 576 CB ASP A 43 11.118 7.079 10.663 1.00 0.00 C ATOM 577 CG ASP A 43 12.038 7.678 11.708 1.00 0.00 C ATOM 578 OD1 ASP A 43 11.535 8.101 12.770 1.00 0.00 O ATOM 579 OD2 ASP A 43 13.262 7.725 11.463 1.00 0.00 O ATOM 0 H ASP A 43 9.218 6.886 12.277 1.00 0.00 H new ATOM 0 HA ASP A 43 10.042 8.919 10.398 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.893 6.047 10.931 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.632 7.054 9.702 1.00 0.00 H new ATOM 584 N LEU A 44 7.759 7.669 9.240 1.00 0.00 N ATOM 585 CA LEU A 44 6.923 7.272 8.112 1.00 0.00 C ATOM 586 C LEU A 44 7.623 7.562 6.788 1.00 0.00 C ATOM 587 O LEU A 44 7.366 6.903 5.780 1.00 0.00 O ATOM 588 CB LEU A 44 5.581 8.004 8.163 1.00 0.00 C ATOM 589 CG LEU A 44 4.837 7.948 9.498 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.125 6.639 10.216 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.220 9.133 10.372 1.00 0.00 C ATOM 0 H LEU A 44 7.262 8.170 9.977 1.00 0.00 H new ATOM 0 HA LEU A 44 6.747 6.199 8.182 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.750 9.050 7.908 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.933 7.588 7.391 1.00 0.00 H new ATOM 0 HG LEU A 44 3.767 8.000 9.298 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.587 6.618 11.164 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.800 5.804 9.595 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.195 6.555 10.405 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.681 9.077 11.318 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.293 9.112 10.564 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.961 10.060 9.861 1.00 0.00 H new ATOM 603 N LYS A 45 8.511 8.550 6.798 1.00 0.00 N ATOM 604 CA LYS A 45 9.251 8.926 5.599 1.00 0.00 C ATOM 605 C LYS A 45 9.656 7.692 4.801 1.00 0.00 C ATOM 606 O LYS A 45 9.861 7.765 3.590 1.00 0.00 O ATOM 607 CB LYS A 45 10.495 9.734 5.976 1.00 0.00 C ATOM 608 CG LYS A 45 11.354 9.068 7.037 1.00 0.00 C ATOM 609 CD LYS A 45 12.244 10.075 7.747 1.00 0.00 C ATOM 610 CE LYS A 45 12.727 9.544 9.088 1.00 0.00 C ATOM 611 NZ LYS A 45 13.247 10.633 9.961 1.00 0.00 N ATOM 0 H LYS A 45 8.736 9.105 7.624 1.00 0.00 H new ATOM 0 HA LYS A 45 8.600 9.541 4.978 1.00 0.00 H new ATOM 0 HB2 LYS A 45 11.097 9.896 5.082 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.186 10.716 6.335 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.714 8.570 7.765 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.971 8.297 6.576 1.00 0.00 H new ATOM 0 HD2 LYS A 45 13.102 10.311 7.118 1.00 0.00 H new ATOM 0 HD3 LYS A 45 11.695 11.004 7.899 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.907 9.034 9.593 1.00 0.00 H new ATOM 0 HE3 LYS A 45 13.510 8.804 8.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 13.566 10.230 10.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 14.046 11.104 9.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.492 11.326 10.138 1.00 0.00 H new ATOM 625 N GLU A 46 9.769 6.559 5.487 1.00 0.00 N ATOM 626 CA GLU A 46 10.149 5.308 4.840 1.00 0.00 C ATOM 627 C GLU A 46 8.941 4.388 4.682 1.00 0.00 C ATOM 628 O GLU A 46 8.821 3.667 3.691 1.00 0.00 O ATOM 629 CB GLU A 46 11.240 4.602 5.646 1.00 0.00 C ATOM 630 CG GLU A 46 12.567 5.342 5.653 1.00 0.00 C ATOM 631 CD GLU A 46 13.693 4.516 6.244 1.00 0.00 C ATOM 632 OE1 GLU A 46 13.404 3.611 7.054 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.864 4.775 5.896 1.00 0.00 O ATOM 0 H GLU A 46 9.603 6.481 6.490 1.00 0.00 H new ATOM 0 HA GLU A 46 10.536 5.544 3.849 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.898 4.477 6.673 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.393 3.603 5.237 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.826 5.625 4.633 1.00 0.00 H new ATOM 0 HG3 GLU A 46 12.461 6.265 6.223 1.00 0.00 H new ATOM 640 N HIS A 47 8.049 4.419 5.667 1.00 0.00 N ATOM 641 CA HIS A 47 6.850 3.588 5.639 1.00 0.00 C ATOM 642 C HIS A 47 5.937 3.991 4.485 1.00 0.00 C ATOM 643 O HIS A 47 5.082 4.863 4.634 1.00 0.00 O ATOM 644 CB HIS A 47 6.096 3.699 6.964 1.00 0.00 C ATOM 645 CG HIS A 47 6.859 3.160 8.134 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.336 2.235 9.013 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.115 3.420 8.568 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.236 1.950 9.937 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.325 2.655 9.690 1.00 0.00 N ATOM 0 H HIS A 47 8.133 5.010 6.494 1.00 0.00 H new ATOM 0 HA HIS A 47 7.158 2.553 5.491 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.855 4.746 7.149 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.150 3.164 6.880 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.400 1.833 8.958 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.820 4.102 8.116 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.104 1.258 10.755 1.00 0.00 H new ATOM 657 N GLN A 48 6.126 3.351 3.336 1.00 0.00 N ATOM 658 CA GLN A 48 5.320 3.644 2.157 1.00 0.00 C ATOM 659 C GLN A 48 4.056 2.791 2.135 1.00 0.00 C ATOM 660 O GLN A 48 4.092 1.618 1.762 1.00 0.00 O ATOM 661 CB GLN A 48 6.134 3.404 0.884 1.00 0.00 C ATOM 662 CG GLN A 48 7.012 4.581 0.491 1.00 0.00 C ATOM 663 CD GLN A 48 8.360 4.561 1.185 1.00 0.00 C ATOM 664 OE1 GLN A 48 9.048 3.540 1.198 1.00 0.00 O ATOM 665 NE2 GLN A 48 8.744 5.691 1.765 1.00 0.00 N ATOM 0 H GLN A 48 6.830 2.626 3.196 1.00 0.00 H new ATOM 0 HA GLN A 48 5.027 4.693 2.200 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.762 2.524 1.025 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.452 3.181 0.064 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.163 4.572 -0.588 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.497 5.511 0.733 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.141 6.513 1.729 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.642 5.738 2.247 1.00 0.00 H new ATOM 674 N THR A 49 2.938 3.387 2.539 1.00 0.00 N ATOM 675 CA THR A 49 1.663 2.682 2.567 1.00 0.00 C ATOM 676 C THR A 49 1.029 2.637 1.182 1.00 0.00 C ATOM 677 O THR A 49 1.545 3.227 0.233 1.00 0.00 O ATOM 678 CB THR A 49 0.678 3.343 3.549 1.00 0.00 C ATOM 679 OG1 THR A 49 0.765 4.769 3.446 1.00 0.00 O ATOM 680 CG2 THR A 49 0.970 2.915 4.980 1.00 0.00 C ATOM 0 H THR A 49 2.890 4.357 2.851 1.00 0.00 H new ATOM 0 HA THR A 49 1.871 1.666 2.901 1.00 0.00 H new ATOM 0 HB THR A 49 -0.330 3.021 3.288 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.697 5.166 4.339 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.261 3.395 5.655 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.874 1.832 5.063 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.984 3.211 5.249 1.00 0.00 H new ATOM 688 N SER A 50 -0.093 1.933 1.073 1.00 0.00 N ATOM 689 CA SER A 50 -0.797 1.808 -0.198 1.00 0.00 C ATOM 690 C SER A 50 -2.302 1.698 0.023 1.00 0.00 C ATOM 691 O SER A 50 -2.771 1.204 1.049 1.00 0.00 O ATOM 692 CB SER A 50 -0.292 0.585 -0.967 1.00 0.00 C ATOM 693 OG SER A 50 -1.267 0.121 -1.884 1.00 0.00 O ATOM 0 H SER A 50 -0.534 1.440 1.850 1.00 0.00 H new ATOM 0 HA SER A 50 -0.598 2.705 -0.785 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.623 0.840 -1.502 1.00 0.00 H new ATOM 0 HB3 SER A 50 -0.040 -0.211 -0.266 1.00 0.00 H new ATOM 0 HG SER A 50 -0.919 -0.660 -2.364 1.00 0.00 H new ATOM 699 N PRO A 51 -3.080 2.170 -0.963 1.00 0.00 N ATOM 700 CA PRO A 51 -4.544 2.136 -0.901 1.00 0.00 C ATOM 701 C PRO A 51 -5.096 0.718 -1.011 1.00 0.00 C ATOM 702 O PRO A 51 -5.542 0.296 -2.078 1.00 0.00 O ATOM 703 CB PRO A 51 -4.970 2.971 -2.111 1.00 0.00 C ATOM 704 CG PRO A 51 -3.828 2.869 -3.062 1.00 0.00 C ATOM 705 CD PRO A 51 -2.590 2.772 -2.214 1.00 0.00 C ATOM 0 HA PRO A 51 -4.921 2.515 0.049 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -5.889 2.587 -2.553 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.160 4.007 -1.830 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -3.931 1.994 -3.703 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -3.786 3.740 -3.716 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.827 2.153 -2.686 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.144 3.751 -2.041 1.00 0.00 H new ATOM 713 N TYR A 52 -5.065 -0.011 0.099 1.00 0.00 N ATOM 714 CA TYR A 52 -5.561 -1.382 0.126 1.00 0.00 C ATOM 715 C TYR A 52 -7.083 -1.409 0.220 1.00 0.00 C ATOM 716 O TYR A 52 -7.718 -0.393 0.508 1.00 0.00 O ATOM 717 CB TYR A 52 -4.952 -2.143 1.306 1.00 0.00 C ATOM 718 CG TYR A 52 -5.503 -3.541 1.473 1.00 0.00 C ATOM 719 CD1 TYR A 52 -5.193 -4.545 0.564 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.334 -3.858 2.541 1.00 0.00 C ATOM 721 CE1 TYR A 52 -5.694 -5.823 0.713 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.839 -5.134 2.699 1.00 0.00 C ATOM 723 CZ TYR A 52 -6.517 -6.113 1.782 1.00 0.00 C ATOM 724 OH TYR A 52 -7.018 -7.386 1.935 1.00 0.00 O ATOM 0 H TYR A 52 -4.702 0.324 0.991 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.264 -1.868 -0.804 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.872 -2.201 1.172 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.130 -1.579 2.222 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -4.549 -4.322 -0.274 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.589 -3.093 3.260 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.443 -6.591 -0.003 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.482 -5.364 3.536 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.578 -7.423 2.738 1.00 0.00 H new