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 124:sc= -0.689 USER MOD Set 1.2: A 25 CYS SG : rot 135:sc= 0.0103 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -3.53 K(o=-3.5,f=-2.5) USER MOD Set 1.4: A 47 HIS : no HE2:sc= 0.664 K(o=-3.5,f=-8.9!) USER MOD Set 2.1: A 11 CYS SG : rot 145:sc= 0.636 USER MOD Set 2.2: A 14 CYS SG : rot -169:sc= -2.25 USER MOD Set 2.3: A 31 CYS SG : rot 171:sc= 1.35 USER MOD Set 2.4: A 34 CYS SG : rot 93:sc= -3.15! USER MOD Single : A 12 CYS SG : rot -35:sc= 0.195 USER MOD Single : A 15 ASN : amide:sc= -1.51 K(o=-1.5,f=-0.82) USER MOD Single : A 19 THR OG1 : rot -37:sc= 0.951 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -4.57! C(o=-4.6!,f=-1.3!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.638 X(o=-0.64,f=-1) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0251 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.573 -8.989 7.896 1.00 0.00 N ATOM 86 CA PRO A 9 -8.075 -8.224 6.750 1.00 0.00 C ATOM 87 C PRO A 9 -8.446 -6.793 7.125 1.00 0.00 C ATOM 88 O PRO A 9 -8.589 -5.932 6.258 1.00 0.00 O ATOM 89 CB PRO A 9 -9.321 -9.004 6.322 1.00 0.00 C ATOM 90 CG PRO A 9 -9.768 -9.710 7.555 1.00 0.00 C ATOM 91 CD PRO A 9 -8.517 -10.035 8.323 1.00 0.00 C ATOM 0 HA PRO A 9 -7.325 -8.127 5.965 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.096 -8.336 5.945 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.092 -9.709 5.523 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.435 -9.081 8.144 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.320 -10.616 7.307 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.688 -10.007 9.399 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.147 -11.032 8.085 1.00 0.00 H new ATOM 99 N TRP A 10 -8.598 -6.548 8.421 1.00 0.00 N ATOM 100 CA TRP A 10 -8.952 -5.220 8.911 1.00 0.00 C ATOM 101 C TRP A 10 -7.771 -4.571 9.625 1.00 0.00 C ATOM 102 O TRP A 10 -6.718 -5.187 9.792 1.00 0.00 O ATOM 103 CB TRP A 10 -10.151 -5.305 9.857 1.00 0.00 C ATOM 104 CG TRP A 10 -10.245 -6.614 10.581 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.224 -7.291 11.184 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.423 -7.403 10.776 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.697 -8.454 11.743 1.00 0.00 N ATOM 108 CE2 TRP A 10 -11.043 -8.545 11.507 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.763 -7.254 10.407 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.955 -9.532 11.873 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.666 -8.234 10.771 1.00 0.00 C ATOM 112 CH2 TRP A 10 -13.260 -9.361 11.498 1.00 0.00 C ATOM 0 H TRP A 10 -8.482 -7.250 9.151 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.218 -4.603 8.053 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.087 -4.498 10.587 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.066 -5.147 9.287 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.196 -6.961 11.217 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.137 -9.138 12.251 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -13.086 -6.389 9.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.643 -10.401 12.433 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.704 -8.130 10.490 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.991 -10.109 11.768 1.00 0.00 H new ATOM 123 N CYS A 11 -7.952 -3.323 10.044 1.00 0.00 N ATOM 124 CA CYS A 11 -6.902 -2.589 10.740 1.00 0.00 C ATOM 125 C CYS A 11 -6.249 -3.459 11.811 1.00 0.00 C ATOM 126 O CYS A 11 -6.934 -4.052 12.645 1.00 0.00 O ATOM 127 CB CYS A 11 -7.472 -1.320 11.375 1.00 0.00 C ATOM 128 SG CYS A 11 -6.211 -0.211 12.081 1.00 0.00 S ATOM 0 H CYS A 11 -8.817 -2.798 9.913 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.142 -2.311 10.010 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.041 -0.774 10.622 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.173 -1.603 12.161 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.578 1.025 11.915 1.00 0.00 H new ATOM 133 N CYS A 12 -4.923 -3.528 11.782 1.00 0.00 N ATOM 134 CA CYS A 12 -4.178 -4.325 12.750 1.00 0.00 C ATOM 135 C CYS A 12 -4.296 -3.731 14.149 1.00 0.00 C ATOM 136 O CYS A 12 -3.769 -4.283 15.115 1.00 0.00 O ATOM 137 CB CYS A 12 -2.706 -4.414 12.343 1.00 0.00 C ATOM 138 SG CYS A 12 -1.723 -5.532 13.369 1.00 0.00 S ATOM 0 H CYS A 12 -4.342 -3.042 11.099 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.605 -5.328 12.764 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.646 -4.743 11.306 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.267 -3.417 12.387 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.148 -5.481 14.596 1.00 0.00 H new ATOM 144 N ILE A 13 -4.990 -2.602 14.251 1.00 0.00 N ATOM 145 CA ILE A 13 -5.177 -1.933 15.532 1.00 0.00 C ATOM 146 C ILE A 13 -6.570 -2.198 16.092 1.00 0.00 C ATOM 147 O ILE A 13 -6.722 -2.840 17.131 1.00 0.00 O ATOM 148 CB ILE A 13 -4.965 -0.413 15.409 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.553 -0.111 14.903 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.210 0.266 16.749 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.511 -0.089 15.999 1.00 0.00 C ATOM 0 H ILE A 13 -5.432 -2.132 13.461 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.431 -2.341 16.214 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.681 -0.019 14.687 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.273 -0.860 14.162 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.556 0.854 14.396 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.056 1.340 16.646 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.233 0.075 17.072 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.516 -0.130 17.490 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.534 0.131 15.568 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.767 0.679 16.729 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.480 -1.061 16.491 1.00 0.00 H new ATOM 163 N CYS A 14 -7.586 -1.699 15.396 1.00 0.00 N ATOM 164 CA CYS A 14 -8.969 -1.882 15.822 1.00 0.00 C ATOM 165 C CYS A 14 -9.582 -3.114 15.163 1.00 0.00 C ATOM 166 O CYS A 14 -10.459 -3.763 15.732 1.00 0.00 O ATOM 167 CB CYS A 14 -9.797 -0.642 15.482 1.00 0.00 C ATOM 168 SG CYS A 14 -9.526 -0.005 13.796 1.00 0.00 S ATOM 0 H CYS A 14 -7.478 -1.164 14.534 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.975 -2.029 16.902 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.854 -0.880 15.603 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.563 0.146 16.198 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.085 1.163 13.678 1.00 0.00 H new ATOM 173 N ASN A 15 -9.114 -3.430 13.960 1.00 0.00 N ATOM 174 CA ASN A 15 -9.617 -4.584 13.223 1.00 0.00 C ATOM 175 C ASN A 15 -11.054 -4.353 12.765 1.00 0.00 C ATOM 176 O ASN A 15 -11.861 -5.280 12.733 1.00 0.00 O ATOM 177 CB ASN A 15 -9.542 -5.841 14.091 1.00 0.00 C ATOM 178 CG ASN A 15 -8.257 -5.916 14.892 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.267 -5.782 16.116 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.142 -6.130 14.204 1.00 0.00 N ATOM 0 H ASN A 15 -8.388 -2.904 13.475 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.991 -4.722 12.341 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.393 -5.860 14.772 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.623 -6.723 13.456 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.247 -6.189 14.689 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.181 -6.235 13.190 1.00 0.00 H new ATOM 187 N GLU A 16 -11.364 -3.109 12.410 1.00 0.00 N ATOM 188 CA GLU A 16 -12.703 -2.757 11.954 1.00 0.00 C ATOM 189 C GLU A 16 -12.751 -2.661 10.432 1.00 0.00 C ATOM 190 O GLU A 16 -13.597 -3.281 9.787 1.00 0.00 O ATOM 191 CB GLU A 16 -13.145 -1.430 12.575 1.00 0.00 C ATOM 192 CG GLU A 16 -12.439 -0.219 11.988 1.00 0.00 C ATOM 193 CD GLU A 16 -12.750 1.060 12.741 1.00 0.00 C ATOM 194 OE1 GLU A 16 -12.408 1.142 13.939 1.00 0.00 O ATOM 195 OE2 GLU A 16 -13.337 1.979 12.131 1.00 0.00 O ATOM 0 H GLU A 16 -10.706 -2.330 12.430 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.387 -3.544 12.273 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -14.220 -1.315 12.439 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -12.962 -1.462 13.649 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.363 -0.390 11.999 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.732 -0.102 10.945 1.00 0.00 H new ATOM 202 N ASP A 17 -11.839 -1.879 9.866 1.00 0.00 N ATOM 203 CA ASP A 17 -11.777 -1.701 8.420 1.00 0.00 C ATOM 204 C ASP A 17 -10.452 -1.066 8.007 1.00 0.00 C ATOM 205 O ASP A 17 -10.225 0.122 8.231 1.00 0.00 O ATOM 206 CB ASP A 17 -12.942 -0.834 7.940 1.00 0.00 C ATOM 207 CG ASP A 17 -13.256 -1.046 6.472 1.00 0.00 C ATOM 208 OD1 ASP A 17 -12.955 -2.142 5.954 1.00 0.00 O ATOM 209 OD2 ASP A 17 -13.802 -0.117 5.841 1.00 0.00 O ATOM 0 H ASP A 17 -11.133 -1.358 10.386 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.850 -2.684 7.955 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -13.828 -1.060 8.534 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.703 0.216 8.109 1.00 0.00 H new ATOM 214 N ALA A 18 -9.581 -1.868 7.404 1.00 0.00 N ATOM 215 CA ALA A 18 -8.279 -1.386 6.959 1.00 0.00 C ATOM 216 C ALA A 18 -8.377 -0.730 5.586 1.00 0.00 C ATOM 217 O ALA A 18 -8.899 -1.320 4.640 1.00 0.00 O ATOM 218 CB ALA A 18 -7.274 -2.528 6.931 1.00 0.00 C ATOM 0 H ALA A 18 -9.753 -2.855 7.212 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.936 -0.633 7.669 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.307 -2.153 6.597 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.174 -2.949 7.931 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.620 -3.301 6.245 1.00 0.00 H new ATOM 224 N THR A 19 -7.870 0.495 5.483 1.00 0.00 N ATOM 225 CA THR A 19 -7.902 1.232 4.226 1.00 0.00 C ATOM 226 C THR A 19 -6.495 1.588 3.761 1.00 0.00 C ATOM 227 O THR A 19 -6.318 2.328 2.793 1.00 0.00 O ATOM 228 CB THR A 19 -8.730 2.525 4.354 1.00 0.00 C ATOM 229 OG1 THR A 19 -8.847 3.160 3.075 1.00 0.00 O ATOM 230 CG2 THR A 19 -8.088 3.484 5.345 1.00 0.00 C ATOM 0 H THR A 19 -7.432 0.997 6.255 1.00 0.00 H new ATOM 0 HA THR A 19 -8.371 0.580 3.489 1.00 0.00 H new ATOM 0 HB THR A 19 -9.722 2.260 4.720 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.009 3.053 2.579 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.691 4.389 5.418 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.027 3.009 6.324 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.085 3.742 5.004 1.00 0.00 H new ATOM 238 N LEU A 20 -5.495 1.055 4.456 1.00 0.00 N ATOM 239 CA LEU A 20 -4.101 1.316 4.114 1.00 0.00 C ATOM 240 C LEU A 20 -3.224 0.115 4.453 1.00 0.00 C ATOM 241 O LEU A 20 -3.557 -0.681 5.331 1.00 0.00 O ATOM 242 CB LEU A 20 -3.597 2.556 4.853 1.00 0.00 C ATOM 243 CG LEU A 20 -4.520 3.775 4.827 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.265 4.664 6.034 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.333 4.558 3.536 1.00 0.00 C ATOM 0 H LEU A 20 -5.624 0.440 5.259 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.043 1.493 3.040 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.415 2.285 5.893 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.636 2.844 4.426 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.552 3.426 4.871 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.931 5.526 5.998 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.451 4.099 6.948 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.230 5.005 6.023 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.998 5.422 3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.299 4.895 3.462 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.568 3.918 2.685 1.00 0.00 H new ATOM 257 N ARG A 21 -2.100 -0.006 3.754 1.00 0.00 N ATOM 258 CA ARG A 21 -1.174 -1.109 3.982 1.00 0.00 C ATOM 259 C ARG A 21 0.260 -0.599 4.099 1.00 0.00 C ATOM 260 O ARG A 21 0.865 -0.184 3.110 1.00 0.00 O ATOM 261 CB ARG A 21 -1.273 -2.129 2.847 1.00 0.00 C ATOM 262 CG ARG A 21 -0.325 -3.307 3.003 1.00 0.00 C ATOM 263 CD ARG A 21 -0.642 -4.413 2.008 1.00 0.00 C ATOM 264 NE ARG A 21 0.280 -5.539 2.129 1.00 0.00 N ATOM 265 CZ ARG A 21 0.307 -6.561 1.281 1.00 0.00 C ATOM 266 NH1 ARG A 21 -0.532 -6.598 0.255 1.00 0.00 N ATOM 267 NH2 ARG A 21 1.175 -7.549 1.458 1.00 0.00 N ATOM 0 H ARG A 21 -1.809 0.646 3.026 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.447 -1.592 4.920 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.296 -2.501 2.793 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.065 -1.629 1.901 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.702 -2.971 2.860 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.393 -3.699 4.018 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.663 -4.762 2.166 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.595 -4.014 0.995 1.00 0.00 H new ATOM 0 HE ARG A 21 0.939 -5.541 2.907 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.200 -5.840 0.115 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.509 -7.384 -0.395 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.822 -7.524 2.246 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.195 -8.333 0.806 1.00 0.00 H new ATOM 281 N CYS A 22 0.798 -0.633 5.313 1.00 0.00 N ATOM 282 CA CYS A 22 2.159 -0.174 5.561 1.00 0.00 C ATOM 283 C CYS A 22 3.175 -1.221 5.114 1.00 0.00 C ATOM 284 O CYS A 22 3.131 -2.370 5.552 1.00 0.00 O ATOM 285 CB CYS A 22 2.352 0.140 7.046 1.00 0.00 C ATOM 286 SG CYS A 22 3.944 0.933 7.437 1.00 0.00 S ATOM 0 H CYS A 22 0.311 -0.974 6.142 1.00 0.00 H new ATOM 0 HA CYS A 22 2.321 0.735 4.981 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.543 0.791 7.377 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.270 -0.786 7.616 1.00 0.00 H new ATOM 0 HG CYS A 22 3.729 2.058 8.053 1.00 0.00 H new ATOM 291 N ALA A 23 4.090 -0.814 4.240 1.00 0.00 N ATOM 292 CA ALA A 23 5.119 -1.715 3.736 1.00 0.00 C ATOM 293 C ALA A 23 6.246 -1.883 4.749 1.00 0.00 C ATOM 294 O ALA A 23 6.842 -2.954 4.858 1.00 0.00 O ATOM 295 CB ALA A 23 5.668 -1.202 2.413 1.00 0.00 C ATOM 0 H ALA A 23 4.139 0.134 3.866 1.00 0.00 H new ATOM 0 HA ALA A 23 4.664 -2.692 3.573 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.436 -1.885 2.048 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.861 -1.141 1.683 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.102 -0.213 2.558 1.00 0.00 H new ATOM 301 N GLY A 24 6.534 -0.817 5.490 1.00 0.00 N ATOM 302 CA GLY A 24 7.590 -0.868 6.484 1.00 0.00 C ATOM 303 C GLY A 24 7.212 -1.707 7.689 1.00 0.00 C ATOM 304 O GLY A 24 8.080 -2.161 8.436 1.00 0.00 O ATOM 0 H GLY A 24 6.055 0.081 5.419 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.493 -1.276 6.030 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.827 0.145 6.810 1.00 0.00 H new ATOM 308 N CYS A 25 5.913 -1.912 7.881 1.00 0.00 N ATOM 309 CA CYS A 25 5.421 -2.700 9.005 1.00 0.00 C ATOM 310 C CYS A 25 5.048 -4.111 8.558 1.00 0.00 C ATOM 311 O CYS A 25 4.196 -4.760 9.165 1.00 0.00 O ATOM 312 CB CYS A 25 4.209 -2.017 9.641 1.00 0.00 C ATOM 313 SG CYS A 25 4.632 -0.793 10.922 1.00 0.00 S ATOM 0 H CYS A 25 5.182 -1.543 7.273 1.00 0.00 H new ATOM 0 HA CYS A 25 6.219 -2.771 9.744 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.632 -1.524 8.859 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.565 -2.779 10.080 1.00 0.00 H new ATOM 0 HG CYS A 25 3.933 0.287 10.738 1.00 0.00 H new ATOM 318 N ASP A 26 5.692 -4.578 7.494 1.00 0.00 N ATOM 319 CA ASP A 26 5.430 -5.912 6.967 1.00 0.00 C ATOM 320 C ASP A 26 4.048 -5.980 6.324 1.00 0.00 C ATOM 321 O ASP A 26 3.312 -6.947 6.512 1.00 0.00 O ATOM 322 CB ASP A 26 5.540 -6.955 8.080 1.00 0.00 C ATOM 323 CG ASP A 26 5.576 -8.373 7.544 1.00 0.00 C ATOM 324 OD1 ASP A 26 6.468 -8.673 6.723 1.00 0.00 O ATOM 325 OD2 ASP A 26 4.712 -9.181 7.944 1.00 0.00 O ATOM 0 H ASP A 26 6.399 -4.053 6.980 1.00 0.00 H new ATOM 0 HA ASP A 26 6.178 -6.127 6.204 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.442 -6.767 8.662 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.694 -6.848 8.759 1.00 0.00 H new ATOM 330 N GLY A 27 3.702 -4.945 5.565 1.00 0.00 N ATOM 331 CA GLY A 27 2.410 -4.906 4.907 1.00 0.00 C ATOM 332 C GLY A 27 1.257 -4.912 5.892 1.00 0.00 C ATOM 333 O GLY A 27 0.194 -5.466 5.611 1.00 0.00 O ATOM 0 H GLY A 27 4.294 -4.132 5.394 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.349 -4.012 4.286 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.319 -5.764 4.241 1.00 0.00 H new ATOM 337 N ASP A 28 1.468 -4.295 7.049 1.00 0.00 N ATOM 338 CA ASP A 28 0.439 -4.231 8.080 1.00 0.00 C ATOM 339 C ASP A 28 -0.702 -3.312 7.653 1.00 0.00 C ATOM 340 O ASP A 28 -0.501 -2.117 7.434 1.00 0.00 O ATOM 341 CB ASP A 28 1.037 -3.742 9.400 1.00 0.00 C ATOM 342 CG ASP A 28 1.649 -4.868 10.211 1.00 0.00 C ATOM 343 OD1 ASP A 28 2.079 -5.871 9.603 1.00 0.00 O ATOM 344 OD2 ASP A 28 1.696 -4.747 11.453 1.00 0.00 O ATOM 0 H ASP A 28 2.342 -3.832 7.297 1.00 0.00 H new ATOM 0 HA ASP A 28 0.040 -5.235 8.222 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.799 -2.991 9.194 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.260 -3.255 9.989 1.00 0.00 H new ATOM 349 N LEU A 29 -1.898 -3.878 7.536 1.00 0.00 N ATOM 350 CA LEU A 29 -3.071 -3.110 7.134 1.00 0.00 C ATOM 351 C LEU A 29 -3.552 -2.214 8.272 1.00 0.00 C ATOM 352 O LEU A 29 -3.851 -2.691 9.367 1.00 0.00 O ATOM 353 CB LEU A 29 -4.197 -4.050 6.700 1.00 0.00 C ATOM 354 CG LEU A 29 -3.803 -5.167 5.733 1.00 0.00 C ATOM 355 CD1 LEU A 29 -4.948 -6.153 5.561 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.389 -4.587 4.388 1.00 0.00 C ATOM 0 H LEU A 29 -2.081 -4.866 7.714 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.789 -2.478 6.292 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.628 -4.504 7.592 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -4.982 -3.454 6.235 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.951 -5.701 6.153 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.649 -6.941 4.869 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.197 -6.593 6.527 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.820 -5.633 5.164 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.112 -5.396 3.713 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.221 -4.027 3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.537 -3.921 4.526 1.00 0.00 H new ATOM 368 N TYR A 30 -3.626 -0.915 8.004 1.00 0.00 N ATOM 369 CA TYR A 30 -4.070 0.047 9.005 1.00 0.00 C ATOM 370 C TYR A 30 -5.274 0.839 8.504 1.00 0.00 C ATOM 371 O TYR A 30 -5.664 0.729 7.341 1.00 0.00 O ATOM 372 CB TYR A 30 -2.931 1.003 9.365 1.00 0.00 C ATOM 373 CG TYR A 30 -1.943 0.423 10.352 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.176 0.493 11.721 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.777 -0.193 9.917 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.276 -0.035 12.626 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.128 -0.725 10.816 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.126 -0.643 12.169 1.00 0.00 C ATOM 379 OH TYR A 30 0.774 -1.170 13.067 1.00 0.00 O ATOM 0 H TYR A 30 -3.384 -0.504 7.102 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.367 -0.506 9.896 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.401 1.282 8.455 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.353 1.918 9.781 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.076 0.968 12.083 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.574 -0.257 8.858 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.472 0.028 13.686 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.029 -1.202 10.461 1.00 0.00 H new ATOM 0 HH TYR A 30 1.529 -1.563 12.581 1.00 0.00 H new ATOM 389 N CYS A 31 -5.859 1.638 9.389 1.00 0.00 N ATOM 390 CA CYS A 31 -7.018 2.450 9.039 1.00 0.00 C ATOM 391 C CYS A 31 -6.618 3.907 8.829 1.00 0.00 C ATOM 392 O CYS A 31 -5.434 4.242 8.821 1.00 0.00 O ATOM 393 CB CYS A 31 -8.083 2.355 10.134 1.00 0.00 C ATOM 394 SG CYS A 31 -7.484 2.805 11.795 1.00 0.00 S ATOM 0 H CYS A 31 -5.549 1.741 10.355 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.430 2.067 8.106 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.917 3.005 9.872 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.470 1.336 10.163 1.00 0.00 H new ATOM 0 HG CYS A 31 -8.491 2.880 12.614 1.00 0.00 H new ATOM 399 N ALA A 32 -7.615 4.770 8.658 1.00 0.00 N ATOM 400 CA ALA A 32 -7.368 6.191 8.449 1.00 0.00 C ATOM 401 C ALA A 32 -7.213 6.922 9.779 1.00 0.00 C ATOM 402 O ALA A 32 -6.854 8.099 9.812 1.00 0.00 O ATOM 403 CB ALA A 32 -8.494 6.808 7.633 1.00 0.00 C ATOM 0 H ALA A 32 -8.601 4.509 8.660 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.435 6.295 7.896 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.296 7.870 7.485 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.556 6.312 6.665 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.438 6.686 8.164 1.00 0.00 H new ATOM 409 N ARG A 33 -7.488 6.218 10.872 1.00 0.00 N ATOM 410 CA ARG A 33 -7.381 6.801 12.204 1.00 0.00 C ATOM 411 C ARG A 33 -6.098 6.348 12.894 1.00 0.00 C ATOM 412 O ARG A 33 -5.115 7.088 12.949 1.00 0.00 O ATOM 413 CB ARG A 33 -8.593 6.413 13.052 1.00 0.00 C ATOM 414 CG ARG A 33 -8.562 6.989 14.458 1.00 0.00 C ATOM 415 CD ARG A 33 -7.883 6.040 15.434 1.00 0.00 C ATOM 416 NE ARG A 33 -8.219 6.349 16.821 1.00 0.00 N ATOM 417 CZ ARG A 33 -9.442 6.231 17.325 1.00 0.00 C ATOM 418 NH1 ARG A 33 -10.440 5.812 16.560 1.00 0.00 N ATOM 419 NH2 ARG A 33 -9.668 6.531 18.598 1.00 0.00 N ATOM 0 H ARG A 33 -7.787 5.243 10.861 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.353 7.885 12.098 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.500 6.750 12.550 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.649 5.326 13.115 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.035 7.943 14.450 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.580 7.190 14.793 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.179 5.015 15.209 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.803 6.096 15.302 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.473 6.673 17.437 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.270 5.579 15.582 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.378 5.722 16.950 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.902 6.852 19.190 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.608 6.440 18.984 1.00 0.00 H new ATOM 433 N CYS A 34 -6.114 5.128 13.420 1.00 0.00 N ATOM 434 CA CYS A 34 -4.954 4.575 14.108 1.00 0.00 C ATOM 435 C CYS A 34 -3.664 4.936 13.375 1.00 0.00 C ATOM 436 O CYS A 34 -2.640 5.212 13.999 1.00 0.00 O ATOM 437 CB CYS A 34 -5.079 3.055 14.224 1.00 0.00 C ATOM 438 SG CYS A 34 -6.618 2.495 15.021 1.00 0.00 S ATOM 0 H CYS A 34 -6.919 4.503 13.383 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.917 5.007 15.108 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.019 2.619 13.227 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.229 2.673 14.790 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.520 2.269 14.112 1.00 0.00 H new ATOM 443 N PHE A 35 -3.724 4.931 12.048 1.00 0.00 N ATOM 444 CA PHE A 35 -2.561 5.257 11.230 1.00 0.00 C ATOM 445 C PHE A 35 -2.154 6.715 11.420 1.00 0.00 C ATOM 446 O PHE A 35 -1.068 7.006 11.923 1.00 0.00 O ATOM 447 CB PHE A 35 -2.859 4.987 9.753 1.00 0.00 C ATOM 448 CG PHE A 35 -1.675 5.199 8.854 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.586 4.344 8.908 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.650 6.254 7.956 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.505 4.538 8.082 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.562 6.452 7.127 1.00 0.00 C ATOM 453 CZ PHE A 35 0.517 5.592 7.190 1.00 0.00 C ATOM 0 H PHE A 35 -4.564 4.705 11.516 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.734 4.623 11.549 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.209 3.961 9.643 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.672 5.638 9.430 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.590 3.517 9.603 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.491 6.930 7.903 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.348 3.865 8.134 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.556 7.278 6.431 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.368 5.744 6.543 1.00 0.00 H new ATOM 463 N ARG A 36 -3.031 7.626 11.014 1.00 0.00 N ATOM 464 CA ARG A 36 -2.762 9.054 11.137 1.00 0.00 C ATOM 465 C ARG A 36 -2.497 9.433 12.591 1.00 0.00 C ATOM 466 O ARG A 36 -2.044 10.540 12.881 1.00 0.00 O ATOM 467 CB ARG A 36 -3.940 9.865 10.595 1.00 0.00 C ATOM 468 CG ARG A 36 -5.174 9.815 11.481 1.00 0.00 C ATOM 469 CD ARG A 36 -6.291 10.688 10.930 1.00 0.00 C ATOM 470 NE ARG A 36 -5.967 12.109 11.014 1.00 0.00 N ATOM 471 CZ ARG A 36 -6.150 12.842 12.107 1.00 0.00 C ATOM 472 NH1 ARG A 36 -6.651 12.289 13.203 1.00 0.00 N ATOM 473 NH2 ARG A 36 -5.830 14.130 12.105 1.00 0.00 N ATOM 0 H ARG A 36 -3.934 7.401 10.597 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.872 9.283 10.551 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.631 10.903 10.476 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.200 9.494 9.604 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.522 8.786 11.564 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.915 10.146 12.487 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.481 10.420 9.891 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.210 10.492 11.483 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.579 12.564 10.188 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.897 11.299 13.208 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.791 12.854 14.041 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.443 14.558 11.264 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.971 14.692 12.945 1.00 0.00 H new ATOM 487 N GLU A 37 -2.782 8.506 13.501 1.00 0.00 N ATOM 488 CA GLU A 37 -2.575 8.745 14.924 1.00 0.00 C ATOM 489 C GLU A 37 -1.100 8.608 15.290 1.00 0.00 C ATOM 490 O GLU A 37 -0.521 9.490 15.923 1.00 0.00 O ATOM 491 CB GLU A 37 -3.411 7.768 15.755 1.00 0.00 C ATOM 492 CG GLU A 37 -4.808 8.276 16.067 1.00 0.00 C ATOM 493 CD GLU A 37 -5.428 7.582 17.264 1.00 0.00 C ATOM 494 OE1 GLU A 37 -5.538 6.338 17.238 1.00 0.00 O ATOM 495 OE2 GLU A 37 -5.802 8.283 18.228 1.00 0.00 O ATOM 0 H GLU A 37 -3.156 7.584 13.278 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.893 9.764 15.145 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.489 6.822 15.219 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.891 7.562 16.691 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.767 9.349 16.255 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.447 8.129 15.196 1.00 0.00 H new ATOM 502 N GLY A 38 -0.497 7.493 14.887 1.00 0.00 N ATOM 503 CA GLY A 38 0.904 7.259 15.181 1.00 0.00 C ATOM 504 C GLY A 38 1.779 7.350 13.947 1.00 0.00 C ATOM 505 O GLY A 38 2.908 7.838 14.011 1.00 0.00 O ATOM 0 H GLY A 38 -0.955 6.748 14.362 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.244 7.987 15.918 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.018 6.273 15.631 1.00 0.00 H new ATOM 509 N HIS A 39 1.259 6.877 12.818 1.00 0.00 N ATOM 510 CA HIS A 39 2.001 6.906 11.563 1.00 0.00 C ATOM 511 C HIS A 39 1.970 8.300 10.945 1.00 0.00 C ATOM 512 O HIS A 39 1.831 8.449 9.731 1.00 0.00 O ATOM 513 CB HIS A 39 1.423 5.887 10.581 1.00 0.00 C ATOM 514 CG HIS A 39 1.883 4.484 10.832 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.139 3.563 11.538 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.020 3.846 10.466 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.798 2.419 11.597 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.942 2.565 10.953 1.00 0.00 N ATOM 0 H HIS A 39 0.327 6.469 12.747 1.00 0.00 H new ATOM 0 HA HIS A 39 3.038 6.646 11.777 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.335 5.919 10.636 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.700 6.175 9.567 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.223 3.737 11.951 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.836 4.267 9.897 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.459 1.519 12.088 1.00 0.00 H new ATOM 526 N ASP A 40 2.097 9.319 11.789 1.00 0.00 N ATOM 527 CA ASP A 40 2.084 10.701 11.325 1.00 0.00 C ATOM 528 C ASP A 40 3.200 11.506 11.984 1.00 0.00 C ATOM 529 O ASP A 40 3.294 12.719 11.803 1.00 0.00 O ATOM 530 CB ASP A 40 0.729 11.347 11.621 1.00 0.00 C ATOM 531 CG ASP A 40 0.441 12.528 10.714 1.00 0.00 C ATOM 532 OD1 ASP A 40 1.308 13.421 10.608 1.00 0.00 O ATOM 533 OD2 ASP A 40 -0.651 12.558 10.110 1.00 0.00 O ATOM 0 H ASP A 40 2.210 9.213 12.797 1.00 0.00 H new ATOM 0 HA ASP A 40 2.250 10.699 10.248 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.059 10.602 11.505 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.706 11.676 12.660 1.00 0.00 H new ATOM 538 N ASN A 41 4.042 10.822 12.751 1.00 0.00 N ATOM 539 CA ASN A 41 5.151 11.474 13.439 1.00 0.00 C ATOM 540 C ASN A 41 6.442 10.679 13.266 1.00 0.00 C ATOM 541 O ASN A 41 7.501 11.245 12.995 1.00 0.00 O ATOM 542 CB ASN A 41 4.833 11.633 14.927 1.00 0.00 C ATOM 543 CG ASN A 41 5.151 10.382 15.724 1.00 0.00 C ATOM 544 OD1 ASN A 41 5.917 10.424 16.686 1.00 0.00 O ATOM 545 ND2 ASN A 41 4.563 9.260 15.324 1.00 0.00 N ATOM 0 H ASN A 41 3.978 9.817 12.912 1.00 0.00 H new ATOM 0 HA ASN A 41 5.290 12.460 12.996 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.402 12.471 15.330 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.777 11.878 15.046 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.740 8.387 15.820 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.935 9.272 14.521 1.00 0.00 H new ATOM 552 N PHE A 42 6.345 9.363 13.424 1.00 0.00 N ATOM 553 CA PHE A 42 7.504 8.489 13.286 1.00 0.00 C ATOM 554 C PHE A 42 8.213 8.732 11.956 1.00 0.00 C ATOM 555 O PHE A 42 7.881 9.665 11.225 1.00 0.00 O ATOM 556 CB PHE A 42 7.080 7.023 13.390 1.00 0.00 C ATOM 557 CG PHE A 42 8.170 6.117 13.886 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.743 6.318 15.131 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.622 5.063 13.107 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.747 5.486 15.590 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.625 4.228 13.561 1.00 0.00 C ATOM 562 CZ PHE A 42 10.188 4.439 14.804 1.00 0.00 C ATOM 0 H PHE A 42 5.476 8.879 13.648 1.00 0.00 H new ATOM 0 HA PHE A 42 8.198 8.717 14.095 1.00 0.00 H new ATOM 0 HB2 PHE A 42 6.223 6.948 14.060 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.750 6.678 12.410 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.401 7.134 15.750 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.185 4.893 12.134 1.00 0.00 H new ATOM 0 HE1 PHE A 42 10.186 5.654 16.562 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.968 3.411 12.944 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.971 3.787 15.161 1.00 0.00 H new ATOM 572 N ASP A 43 9.190 7.886 11.651 1.00 0.00 N ATOM 573 CA ASP A 43 9.946 8.007 10.409 1.00 0.00 C ATOM 574 C ASP A 43 9.146 7.462 9.230 1.00 0.00 C ATOM 575 O ASP A 43 9.696 6.809 8.342 1.00 0.00 O ATOM 576 CB ASP A 43 11.279 7.266 10.524 1.00 0.00 C ATOM 577 CG ASP A 43 12.285 8.011 11.379 1.00 0.00 C ATOM 578 OD1 ASP A 43 12.709 9.112 10.971 1.00 0.00 O ATOM 579 OD2 ASP A 43 12.649 7.493 12.456 1.00 0.00 O ATOM 0 H ASP A 43 9.478 7.109 12.246 1.00 0.00 H new ATOM 0 HA ASP A 43 10.142 9.065 10.233 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.106 6.278 10.950 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.695 7.115 9.528 1.00 0.00 H new ATOM 584 N LEU A 44 7.846 7.734 9.228 1.00 0.00 N ATOM 585 CA LEU A 44 6.969 7.269 8.159 1.00 0.00 C ATOM 586 C LEU A 44 7.552 7.610 6.791 1.00 0.00 C ATOM 587 O LEU A 44 7.179 7.015 5.779 1.00 0.00 O ATOM 588 CB LEU A 44 5.580 7.894 8.304 1.00 0.00 C ATOM 589 CG LEU A 44 4.808 7.526 9.572 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.288 6.191 10.120 1.00 0.00 C ATOM 591 CD2 LEU A 44 4.954 8.619 10.621 1.00 0.00 C ATOM 0 H LEU A 44 7.376 8.274 9.954 1.00 0.00 H new ATOM 0 HA LEU A 44 6.883 6.185 8.238 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.686 8.978 8.269 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.981 7.604 7.441 1.00 0.00 H new ATOM 0 HG LEU A 44 3.752 7.433 9.318 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.728 5.945 11.022 1.00 0.00 H new ATOM 0 HD12 LEU A 44 5.131 5.413 9.372 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.350 6.256 10.359 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.398 8.340 11.516 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.007 8.744 10.872 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.561 9.556 10.227 1.00 0.00 H new ATOM 603 N LYS A 45 8.470 8.570 6.767 1.00 0.00 N ATOM 604 CA LYS A 45 9.108 8.988 5.524 1.00 0.00 C ATOM 605 C LYS A 45 9.461 7.781 4.661 1.00 0.00 C ATOM 606 O LYS A 45 9.594 7.897 3.443 1.00 0.00 O ATOM 607 CB LYS A 45 10.369 9.801 5.823 1.00 0.00 C ATOM 608 CG LYS A 45 11.307 9.128 6.810 1.00 0.00 C ATOM 609 CD LYS A 45 12.697 9.741 6.767 1.00 0.00 C ATOM 610 CE LYS A 45 12.732 11.091 7.466 1.00 0.00 C ATOM 611 NZ LYS A 45 14.000 11.823 7.194 1.00 0.00 N ATOM 0 H LYS A 45 8.789 9.074 7.595 1.00 0.00 H new ATOM 0 HA LYS A 45 8.403 9.611 4.974 1.00 0.00 H new ATOM 0 HB2 LYS A 45 10.904 9.981 4.891 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.078 10.775 6.217 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.901 9.217 7.818 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.371 8.064 6.584 1.00 0.00 H new ATOM 0 HD2 LYS A 45 13.409 9.066 7.242 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.012 9.859 5.730 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.886 11.694 7.135 1.00 0.00 H new ATOM 0 HE3 LYS A 45 12.619 10.947 8.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 13.985 12.738 7.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 14.806 11.260 7.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 14.096 11.983 6.171 1.00 0.00 H new ATOM 625 N GLU A 46 9.609 6.625 5.299 1.00 0.00 N ATOM 626 CA GLU A 46 9.945 5.398 4.588 1.00 0.00 C ATOM 627 C GLU A 46 8.743 4.460 4.522 1.00 0.00 C ATOM 628 O GLU A 46 8.525 3.781 3.518 1.00 0.00 O ATOM 629 CB GLU A 46 11.119 4.692 5.270 1.00 0.00 C ATOM 630 CG GLU A 46 12.419 5.477 5.211 1.00 0.00 C ATOM 631 CD GLU A 46 13.137 5.317 3.885 1.00 0.00 C ATOM 632 OE1 GLU A 46 12.989 4.250 3.254 1.00 0.00 O ATOM 633 OE2 GLU A 46 13.847 6.261 3.477 1.00 0.00 O ATOM 0 H GLU A 46 9.501 6.513 6.307 1.00 0.00 H new ATOM 0 HA GLU A 46 10.232 5.665 3.571 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.864 4.506 6.313 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.270 3.720 4.801 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.210 6.533 5.381 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.075 5.148 6.017 1.00 0.00 H new ATOM 640 N HIS A 47 7.965 4.427 5.599 1.00 0.00 N ATOM 641 CA HIS A 47 6.785 3.573 5.665 1.00 0.00 C ATOM 642 C HIS A 47 5.809 3.909 4.541 1.00 0.00 C ATOM 643 O HIS A 47 4.807 4.590 4.761 1.00 0.00 O ATOM 644 CB HIS A 47 6.093 3.726 7.020 1.00 0.00 C ATOM 645 CG HIS A 47 6.892 3.183 8.164 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.423 2.199 9.009 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.136 3.490 8.601 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.343 1.926 9.917 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.393 2.695 9.691 1.00 0.00 N ATOM 0 H HIS A 47 8.131 4.982 6.438 1.00 0.00 H new ATOM 0 HA HIS A 47 7.108 2.539 5.546 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.890 4.782 7.198 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.130 3.217 6.986 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.509 1.752 8.943 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.802 4.224 8.172 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.252 1.198 10.709 1.00 0.00 H new ATOM 657 N GLN A 48 6.109 3.428 3.339 1.00 0.00 N ATOM 658 CA GLN A 48 5.258 3.679 2.182 1.00 0.00 C ATOM 659 C GLN A 48 3.989 2.836 2.246 1.00 0.00 C ATOM 660 O GLN A 48 4.036 1.612 2.114 1.00 0.00 O ATOM 661 CB GLN A 48 6.018 3.380 0.889 1.00 0.00 C ATOM 662 CG GLN A 48 7.035 4.449 0.520 1.00 0.00 C ATOM 663 CD GLN A 48 6.536 5.852 0.803 1.00 0.00 C ATOM 664 OE1 GLN A 48 5.419 6.213 0.431 1.00 0.00 O ATOM 665 NE2 GLN A 48 7.363 6.652 1.466 1.00 0.00 N ATOM 0 H GLN A 48 6.935 2.863 3.141 1.00 0.00 H new ATOM 0 HA GLN A 48 4.974 4.731 2.193 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.530 2.423 0.991 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.303 3.274 0.073 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.956 4.276 1.076 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.281 4.361 -0.538 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.280 6.311 1.755 1.00 0.00 H new ATOM 0 HE22 GLN A 48 7.081 7.607 1.686 1.00 0.00 H new ATOM 674 N THR A 49 2.854 3.497 2.451 1.00 0.00 N ATOM 675 CA THR A 49 1.572 2.809 2.534 1.00 0.00 C ATOM 676 C THR A 49 0.889 2.753 1.173 1.00 0.00 C ATOM 677 O THR A 49 1.276 3.461 0.243 1.00 0.00 O ATOM 678 CB THR A 49 0.630 3.495 3.541 1.00 0.00 C ATOM 679 OG1 THR A 49 0.792 4.916 3.474 1.00 0.00 O ATOM 680 CG2 THR A 49 0.909 3.015 4.957 1.00 0.00 C ATOM 0 H THR A 49 2.797 4.509 2.563 1.00 0.00 H new ATOM 0 HA THR A 49 1.779 1.795 2.875 1.00 0.00 H new ATOM 0 HB THR A 49 -0.396 3.234 3.281 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.188 5.345 4.116 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.231 3.513 5.650 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.757 1.937 5.012 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.939 3.250 5.224 1.00 0.00 H new ATOM 688 N SER A 50 -0.131 1.908 1.062 1.00 0.00 N ATOM 689 CA SER A 50 -0.868 1.758 -0.188 1.00 0.00 C ATOM 690 C SER A 50 -2.361 1.596 0.078 1.00 0.00 C ATOM 691 O SER A 50 -2.783 1.125 1.135 1.00 0.00 O ATOM 692 CB SER A 50 -0.344 0.553 -0.971 1.00 0.00 C ATOM 693 OG SER A 50 0.958 0.798 -1.474 1.00 0.00 O ATOM 0 H SER A 50 -0.466 1.317 1.822 1.00 0.00 H new ATOM 0 HA SER A 50 -0.718 2.661 -0.780 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.328 -0.325 -0.325 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.020 0.330 -1.796 1.00 0.00 H new ATOM 0 HG SER A 50 1.271 0.012 -1.969 1.00 0.00 H new ATOM 699 N PRO A 51 -3.183 1.995 -0.904 1.00 0.00 N ATOM 700 CA PRO A 51 -4.642 1.905 -0.802 1.00 0.00 C ATOM 701 C PRO A 51 -5.138 0.463 -0.840 1.00 0.00 C ATOM 702 O PRO A 51 -5.571 -0.027 -1.884 1.00 0.00 O ATOM 703 CB PRO A 51 -5.133 2.672 -2.032 1.00 0.00 C ATOM 704 CG PRO A 51 -4.012 2.578 -3.009 1.00 0.00 C ATOM 705 CD PRO A 51 -2.750 2.566 -2.191 1.00 0.00 C ATOM 0 HA PRO A 51 -5.010 2.307 0.142 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.046 2.233 -2.434 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.359 3.710 -1.787 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.095 1.674 -3.612 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -4.023 3.423 -3.698 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.974 1.960 -2.659 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.341 3.569 -2.068 1.00 0.00 H new ATOM 713 N TYR A 52 -5.071 -0.211 0.302 1.00 0.00 N ATOM 714 CA TYR A 52 -5.511 -1.598 0.398 1.00 0.00 C ATOM 715 C TYR A 52 -7.034 -1.688 0.400 1.00 0.00 C ATOM 716 O TYR A 52 -7.715 -0.857 1.002 1.00 0.00 O ATOM 717 CB TYR A 52 -4.949 -2.247 1.664 1.00 0.00 C ATOM 718 CG TYR A 52 -5.284 -3.716 1.791 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.519 -4.682 1.150 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.366 -4.138 2.554 1.00 0.00 C ATOM 721 CE1 TYR A 52 -4.823 -6.025 1.263 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.676 -5.479 2.674 1.00 0.00 C ATOM 723 CZ TYR A 52 -5.902 -6.418 2.026 1.00 0.00 C ATOM 724 OH TYR A 52 -6.207 -7.755 2.143 1.00 0.00 O ATOM 0 H TYR A 52 -4.716 0.180 1.175 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.135 -2.133 -0.474 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.866 -2.128 1.673 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.335 -1.718 2.535 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.672 -4.378 0.553 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.975 -3.405 3.062 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.219 -6.763 0.756 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.520 -5.790 3.272 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.995 -7.862 2.716 1.00 0.00 H new