USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=13 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= -0.573 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= -8.75! C(o=-8.8!,f=-5.5!) USER MOD Set 1.5: A 47 HIS : no HE2:sc= 0.555 K(o=-8.8,f=-12!) USER MOD Set 2.1: A 11 CYS SG : rot 130:sc= 0.708 USER MOD Set 2.2: A 14 CYS SG : rot 176:sc= -3.17 USER MOD Set 2.3: A 31 CYS SG : rot -118:sc= 1.08 USER MOD Set 2.4: A 34 CYS SG : rot 79:sc= -2.31 USER MOD Single : A 12 CYS SG : rot -33:sc= 0.181 USER MOD Single : A 15 ASN : amide:sc= -1.61 K(o=-1.6,f=-1) USER MOD Single : A 19 THR OG1 : rot -31:sc= 1.23 USER MOD Single : A 41 ASN : amide:sc= -4.01! K(o=-4!,f=-0.52) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -4.78 K(o=-4.8,f=-2.4!) USER MOD Single : A 49 THR OG1 : rot -150:sc= 0.0599 USER MOD Single : A 50 SER OG : rot 24:sc= 0.0149 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.130 -8.942 7.889 1.00 0.00 N ATOM 86 CA PRO A 9 -7.756 -8.237 6.767 1.00 0.00 C ATOM 87 C PRO A 9 -8.189 -6.823 7.140 1.00 0.00 C ATOM 88 O PRO A 9 -8.412 -5.982 6.270 1.00 0.00 O ATOM 89 CB PRO A 9 -8.977 -9.101 6.442 1.00 0.00 C ATOM 90 CG PRO A 9 -9.293 -9.805 7.716 1.00 0.00 C ATOM 91 CD PRO A 9 -7.975 -10.034 8.401 1.00 0.00 C ATOM 0 HA PRO A 9 -7.069 -8.113 5.930 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.816 -8.491 6.108 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.760 -9.809 5.642 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.957 -9.206 8.339 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.802 -10.749 7.524 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.073 -9.991 9.486 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.560 -11.012 8.157 1.00 0.00 H new ATOM 99 N TRP A 10 -8.306 -6.568 8.439 1.00 0.00 N ATOM 100 CA TRP A 10 -8.712 -5.255 8.927 1.00 0.00 C ATOM 101 C TRP A 10 -7.557 -4.557 9.636 1.00 0.00 C ATOM 102 O TRP A 10 -6.471 -5.121 9.779 1.00 0.00 O ATOM 103 CB TRP A 10 -9.904 -5.387 9.875 1.00 0.00 C ATOM 104 CG TRP A 10 -9.953 -6.704 10.589 1.00 0.00 C ATOM 105 CD1 TRP A 10 -8.910 -7.350 11.190 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.102 -7.537 10.774 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.342 -8.533 11.737 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.684 -8.671 11.497 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.445 -7.434 10.401 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.560 -9.693 11.851 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.314 -8.449 10.754 1.00 0.00 C ATOM 112 CH2 TRP A 10 -12.869 -9.566 11.474 1.00 0.00 C ATOM 0 H TRP A 10 -8.125 -7.253 9.173 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.005 -4.650 8.069 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.864 -4.584 10.611 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.826 -5.255 9.309 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.895 -6.984 11.229 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.758 -9.201 12.241 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.797 -6.577 9.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.219 -10.556 12.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.354 -8.380 10.470 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.573 -10.342 11.736 1.00 0.00 H new ATOM 123 N CYS A 11 -7.797 -3.328 10.080 1.00 0.00 N ATOM 124 CA CYS A 11 -6.776 -2.552 10.775 1.00 0.00 C ATOM 125 C CYS A 11 -6.101 -3.389 11.858 1.00 0.00 C ATOM 126 O CYS A 11 -6.769 -3.972 12.713 1.00 0.00 O ATOM 127 CB CYS A 11 -7.394 -1.298 11.395 1.00 0.00 C ATOM 128 SG CYS A 11 -6.176 -0.137 12.094 1.00 0.00 S ATOM 0 H CYS A 11 -8.690 -2.847 9.971 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.021 -2.255 10.047 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.979 -0.780 10.635 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.087 -1.598 12.181 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.414 1.061 11.650 1.00 0.00 H new ATOM 133 N CYS A 12 -4.775 -3.442 11.816 1.00 0.00 N ATOM 134 CA CYS A 12 -4.008 -4.207 12.793 1.00 0.00 C ATOM 135 C CYS A 12 -4.144 -3.600 14.186 1.00 0.00 C ATOM 136 O CYS A 12 -3.616 -4.136 15.161 1.00 0.00 O ATOM 137 CB CYS A 12 -2.534 -4.259 12.388 1.00 0.00 C ATOM 138 SG CYS A 12 -1.515 -5.311 13.448 1.00 0.00 S ATOM 0 H CYS A 12 -4.208 -2.964 11.116 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.406 -5.221 12.817 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.463 -4.618 11.361 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.129 -3.247 12.401 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.970 -5.271 14.665 1.00 0.00 H new ATOM 144 N ILE A 13 -4.854 -2.481 14.271 1.00 0.00 N ATOM 145 CA ILE A 13 -5.059 -1.801 15.544 1.00 0.00 C ATOM 146 C ILE A 13 -6.449 -2.087 16.103 1.00 0.00 C ATOM 147 O ILE A 13 -6.591 -2.678 17.174 1.00 0.00 O ATOM 148 CB ILE A 13 -4.876 -0.278 15.406 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.477 0.043 14.877 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.114 0.407 16.743 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.421 0.098 15.958 1.00 0.00 C ATOM 0 H ILE A 13 -5.297 -2.025 13.473 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.307 -2.187 16.232 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.609 0.099 14.692 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.194 -0.710 14.142 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.504 1.001 14.358 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.981 1.483 16.629 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.129 0.201 17.082 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.403 0.029 17.477 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.454 0.330 15.511 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.681 0.871 16.682 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.365 -0.867 16.462 1.00 0.00 H new ATOM 163 N CYS A 14 -7.473 -1.665 15.369 1.00 0.00 N ATOM 164 CA CYS A 14 -8.854 -1.876 15.788 1.00 0.00 C ATOM 165 C CYS A 14 -9.434 -3.129 15.139 1.00 0.00 C ATOM 166 O CYS A 14 -10.324 -3.773 15.694 1.00 0.00 O ATOM 167 CB CYS A 14 -9.709 -0.659 15.430 1.00 0.00 C ATOM 168 SG CYS A 14 -9.418 -0.014 13.751 1.00 0.00 S ATOM 0 H CYS A 14 -7.373 -1.174 14.480 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.863 -2.012 16.869 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.761 -0.926 15.528 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.513 0.134 16.151 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.252 0.953 13.507 1.00 0.00 H new ATOM 173 N ASN A 15 -8.924 -3.468 13.960 1.00 0.00 N ATOM 174 CA ASN A 15 -9.391 -4.644 13.234 1.00 0.00 C ATOM 175 C ASN A 15 -10.839 -4.466 12.785 1.00 0.00 C ATOM 176 O ASN A 15 -11.623 -5.414 12.798 1.00 0.00 O ATOM 177 CB ASN A 15 -9.267 -5.892 14.109 1.00 0.00 C ATOM 178 CG ASN A 15 -8.028 -5.863 14.985 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.122 -5.756 16.208 1.00 0.00 O ATOM 180 ND2 ASN A 15 -6.860 -5.960 14.360 1.00 0.00 N ATOM 0 H ASN A 15 -8.187 -2.945 13.486 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.766 -4.766 12.349 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.152 -5.980 14.739 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.239 -6.777 13.473 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.992 -5.947 14.896 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.831 -6.047 13.344 1.00 0.00 H new ATOM 187 N GLU A 16 -11.184 -3.245 12.390 1.00 0.00 N ATOM 188 CA GLU A 16 -12.537 -2.943 11.937 1.00 0.00 C ATOM 189 C GLU A 16 -12.588 -2.822 10.417 1.00 0.00 C ATOM 190 O GLU A 16 -13.417 -3.454 9.761 1.00 0.00 O ATOM 191 CB GLU A 16 -13.037 -1.648 12.580 1.00 0.00 C ATOM 192 CG GLU A 16 -12.345 -0.401 12.055 1.00 0.00 C ATOM 193 CD GLU A 16 -12.629 0.825 12.901 1.00 0.00 C ATOM 194 OE1 GLU A 16 -12.175 0.861 14.064 1.00 0.00 O ATOM 195 OE2 GLU A 16 -13.305 1.747 12.399 1.00 0.00 O ATOM 0 H GLU A 16 -10.546 -2.449 12.374 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.186 -3.765 12.240 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -14.110 -1.558 12.408 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -12.891 -1.708 13.658 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.269 -0.574 12.022 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.669 -0.214 11.031 1.00 0.00 H new ATOM 202 N ASP A 17 -11.698 -2.006 9.864 1.00 0.00 N ATOM 203 CA ASP A 17 -11.640 -1.802 8.421 1.00 0.00 C ATOM 204 C ASP A 17 -10.321 -1.151 8.017 1.00 0.00 C ATOM 205 O ASP A 17 -10.103 0.035 8.261 1.00 0.00 O ATOM 206 CB ASP A 17 -12.813 -0.936 7.960 1.00 0.00 C ATOM 207 CG ASP A 17 -12.554 0.544 8.160 1.00 0.00 C ATOM 208 OD1 ASP A 17 -12.123 0.927 9.268 1.00 0.00 O ATOM 209 OD2 ASP A 17 -12.780 1.320 7.208 1.00 0.00 O ATOM 0 H ASP A 17 -11.006 -1.475 10.393 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.706 -2.777 7.938 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -13.010 -1.128 6.905 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -13.710 -1.222 8.509 1.00 0.00 H new ATOM 214 N ALA A 18 -9.445 -1.936 7.398 1.00 0.00 N ATOM 215 CA ALA A 18 -8.148 -1.436 6.959 1.00 0.00 C ATOM 216 C ALA A 18 -8.246 -0.791 5.581 1.00 0.00 C ATOM 217 O ALA A 18 -8.649 -1.433 4.610 1.00 0.00 O ATOM 218 CB ALA A 18 -7.125 -2.562 6.945 1.00 0.00 C ATOM 0 H ALA A 18 -9.610 -2.921 7.189 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.823 -0.673 7.666 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.161 -2.174 6.615 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.025 -2.976 7.949 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.454 -3.344 6.261 1.00 0.00 H new ATOM 224 N THR A 19 -7.877 0.484 5.502 1.00 0.00 N ATOM 225 CA THR A 19 -7.925 1.216 4.243 1.00 0.00 C ATOM 226 C THR A 19 -6.525 1.592 3.771 1.00 0.00 C ATOM 227 O THR A 19 -6.364 2.357 2.819 1.00 0.00 O ATOM 228 CB THR A 19 -8.772 2.496 4.370 1.00 0.00 C ATOM 229 OG1 THR A 19 -8.822 3.178 3.111 1.00 0.00 O ATOM 230 CG2 THR A 19 -8.198 3.422 5.432 1.00 0.00 C ATOM 0 H THR A 19 -7.542 1.031 6.295 1.00 0.00 H new ATOM 0 HA THR A 19 -8.387 0.554 3.510 1.00 0.00 H new ATOM 0 HB THR A 19 -9.781 2.209 4.668 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.992 3.014 2.617 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.813 4.319 5.503 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.189 2.910 6.394 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.180 3.701 5.160 1.00 0.00 H new ATOM 238 N LEU A 20 -5.515 1.050 4.442 1.00 0.00 N ATOM 239 CA LEU A 20 -4.126 1.327 4.090 1.00 0.00 C ATOM 240 C LEU A 20 -3.229 0.143 4.436 1.00 0.00 C ATOM 241 O LEU A 20 -3.489 -0.587 5.392 1.00 0.00 O ATOM 242 CB LEU A 20 -3.637 2.581 4.817 1.00 0.00 C ATOM 243 CG LEU A 20 -4.599 3.770 4.827 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.274 4.709 5.978 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.545 4.511 3.500 1.00 0.00 C ATOM 0 H LEU A 20 -5.631 0.416 5.233 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.076 1.494 3.014 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.411 2.313 5.849 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.701 2.901 4.359 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.612 3.392 4.968 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.968 5.549 5.969 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.365 4.172 6.922 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.255 5.080 5.868 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.236 5.354 3.525 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.533 4.877 3.328 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.828 3.834 2.694 1.00 0.00 H new ATOM 257 N ARG A 21 -2.172 -0.041 3.651 1.00 0.00 N ATOM 258 CA ARG A 21 -1.236 -1.136 3.875 1.00 0.00 C ATOM 259 C ARG A 21 0.191 -0.613 4.008 1.00 0.00 C ATOM 260 O ARG A 21 0.784 -0.143 3.036 1.00 0.00 O ATOM 261 CB ARG A 21 -1.316 -2.145 2.728 1.00 0.00 C ATOM 262 CG ARG A 21 -0.031 -2.929 2.516 1.00 0.00 C ATOM 263 CD ARG A 21 0.046 -3.502 1.109 1.00 0.00 C ATOM 264 NE ARG A 21 -0.456 -2.564 0.109 1.00 0.00 N ATOM 265 CZ ARG A 21 -0.958 -2.939 -1.063 1.00 0.00 C ATOM 266 NH1 ARG A 21 -1.024 -4.225 -1.379 1.00 0.00 N ATOM 267 NH2 ARG A 21 -1.395 -2.026 -1.921 1.00 0.00 N ATOM 0 H ARG A 21 -1.943 0.554 2.855 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.511 -1.631 4.806 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.129 -2.843 2.926 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.566 -1.617 1.808 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.826 -2.279 2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.027 -3.739 3.244 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.080 -3.759 0.878 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.531 -4.426 1.062 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.419 -1.567 0.321 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.689 -4.929 -0.722 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.410 -4.510 -2.279 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.346 -1.036 -1.681 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.780 -2.314 -2.820 1.00 0.00 H new ATOM 281 N CYS A 22 0.736 -0.697 5.217 1.00 0.00 N ATOM 282 CA CYS A 22 2.093 -0.231 5.478 1.00 0.00 C ATOM 283 C CYS A 22 3.119 -1.268 5.030 1.00 0.00 C ATOM 284 O CYS A 22 3.056 -2.431 5.427 1.00 0.00 O ATOM 285 CB CYS A 22 2.273 0.070 6.967 1.00 0.00 C ATOM 286 SG CYS A 22 3.864 0.855 7.380 1.00 0.00 S ATOM 0 H CYS A 22 0.259 -1.083 6.031 1.00 0.00 H new ATOM 0 HA CYS A 22 2.253 0.684 4.907 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.463 0.721 7.296 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.182 -0.860 7.528 1.00 0.00 H new ATOM 0 HG CYS A 22 3.646 1.975 8.003 1.00 0.00 H new ATOM 291 N ALA A 23 4.064 -0.837 4.200 1.00 0.00 N ATOM 292 CA ALA A 23 5.105 -1.726 3.700 1.00 0.00 C ATOM 293 C ALA A 23 6.232 -1.878 4.716 1.00 0.00 C ATOM 294 O ALA A 23 6.855 -2.934 4.812 1.00 0.00 O ATOM 295 CB ALA A 23 5.650 -1.208 2.377 1.00 0.00 C ATOM 0 H ALA A 23 4.130 0.122 3.860 1.00 0.00 H new ATOM 0 HA ALA A 23 4.663 -2.709 3.538 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.427 -1.881 2.015 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.843 -1.158 1.646 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.071 -0.213 2.521 1.00 0.00 H new ATOM 301 N GLY A 24 6.489 -0.815 5.472 1.00 0.00 N ATOM 302 CA GLY A 24 7.541 -0.852 6.470 1.00 0.00 C ATOM 303 C GLY A 24 7.160 -1.673 7.685 1.00 0.00 C ATOM 304 O GLY A 24 8.023 -2.091 8.458 1.00 0.00 O ATOM 0 H GLY A 24 5.987 0.071 5.411 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.445 -1.266 6.025 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.777 0.165 6.782 1.00 0.00 H new ATOM 308 N CYS A 25 5.863 -1.905 7.858 1.00 0.00 N ATOM 309 CA CYS A 25 5.367 -2.680 8.989 1.00 0.00 C ATOM 310 C CYS A 25 5.022 -4.104 8.563 1.00 0.00 C ATOM 311 O CYS A 25 4.189 -4.765 9.184 1.00 0.00 O ATOM 312 CB CYS A 25 4.136 -2.005 9.596 1.00 0.00 C ATOM 313 SG CYS A 25 4.522 -0.756 10.864 1.00 0.00 S ATOM 0 H CYS A 25 5.135 -1.567 7.228 1.00 0.00 H new ATOM 0 HA CYS A 25 6.156 -2.725 9.740 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.564 -1.532 8.798 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.496 -2.769 10.037 1.00 0.00 H new ATOM 0 HG CYS A 25 3.417 -0.240 11.316 1.00 0.00 H new ATOM 318 N ASP A 26 5.669 -4.571 7.500 1.00 0.00 N ATOM 319 CA ASP A 26 5.432 -5.917 6.991 1.00 0.00 C ATOM 320 C ASP A 26 4.049 -6.023 6.357 1.00 0.00 C ATOM 321 O ASP A 26 3.325 -6.992 6.579 1.00 0.00 O ATOM 322 CB ASP A 26 5.570 -6.942 8.117 1.00 0.00 C ATOM 323 CG ASP A 26 5.756 -8.354 7.596 1.00 0.00 C ATOM 324 OD1 ASP A 26 4.993 -8.759 6.694 1.00 0.00 O ATOM 325 OD2 ASP A 26 6.666 -9.053 8.088 1.00 0.00 O ATOM 0 H ASP A 26 6.361 -4.037 6.974 1.00 0.00 H new ATOM 0 HA ASP A 26 6.179 -6.126 6.226 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.420 -6.675 8.745 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.682 -6.905 8.749 1.00 0.00 H new ATOM 330 N GLY A 27 3.688 -5.017 5.565 1.00 0.00 N ATOM 331 CA GLY A 27 2.392 -5.016 4.912 1.00 0.00 C ATOM 332 C GLY A 27 1.244 -4.986 5.901 1.00 0.00 C ATOM 333 O GLY A 27 0.196 -5.588 5.665 1.00 0.00 O ATOM 0 H GLY A 27 4.270 -4.204 5.364 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.322 -4.151 4.252 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.304 -5.903 4.285 1.00 0.00 H new ATOM 337 N ASP A 28 1.440 -4.284 7.012 1.00 0.00 N ATOM 338 CA ASP A 28 0.413 -4.179 8.042 1.00 0.00 C ATOM 339 C ASP A 28 -0.732 -3.284 7.577 1.00 0.00 C ATOM 340 O ASP A 28 -0.521 -2.127 7.210 1.00 0.00 O ATOM 341 CB ASP A 28 1.013 -3.629 9.336 1.00 0.00 C ATOM 342 CG ASP A 28 1.632 -4.715 10.195 1.00 0.00 C ATOM 343 OD1 ASP A 28 1.316 -5.901 9.968 1.00 0.00 O ATOM 344 OD2 ASP A 28 2.431 -4.378 11.094 1.00 0.00 O ATOM 0 H ASP A 28 2.301 -3.779 7.222 1.00 0.00 H new ATOM 0 HA ASP A 28 0.018 -5.177 8.230 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.772 -2.885 9.094 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.236 -3.118 9.905 1.00 0.00 H new ATOM 349 N LEU A 29 -1.944 -3.827 7.595 1.00 0.00 N ATOM 350 CA LEU A 29 -3.124 -3.078 7.174 1.00 0.00 C ATOM 351 C LEU A 29 -3.618 -2.167 8.293 1.00 0.00 C ATOM 352 O LEU A 29 -3.985 -2.634 9.371 1.00 0.00 O ATOM 353 CB LEU A 29 -4.238 -4.038 6.752 1.00 0.00 C ATOM 354 CG LEU A 29 -3.820 -5.192 5.840 1.00 0.00 C ATOM 355 CD1 LEU A 29 -4.955 -6.193 5.693 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.389 -4.666 4.479 1.00 0.00 C ATOM 0 H LEU A 29 -2.136 -4.782 7.896 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.846 -2.458 6.322 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.689 -4.457 7.651 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.013 -3.463 6.245 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.971 -5.702 6.295 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.640 -7.007 5.041 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.216 -6.593 6.673 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.824 -5.697 5.260 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.095 -5.501 3.843 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.219 -4.132 4.016 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.544 -3.988 4.602 1.00 0.00 H new ATOM 368 N TYR A 30 -3.627 -0.865 8.028 1.00 0.00 N ATOM 369 CA TYR A 30 -4.077 0.112 9.013 1.00 0.00 C ATOM 370 C TYR A 30 -5.313 0.855 8.517 1.00 0.00 C ATOM 371 O TYR A 30 -5.779 0.634 7.399 1.00 0.00 O ATOM 372 CB TYR A 30 -2.958 1.108 9.321 1.00 0.00 C ATOM 373 CG TYR A 30 -1.923 0.577 10.287 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.088 0.722 11.660 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.781 -0.068 9.829 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.145 0.239 12.547 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.166 -0.555 10.708 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.020 -0.399 12.066 1.00 0.00 C ATOM 379 OH TYR A 30 0.922 -0.881 12.946 1.00 0.00 O ATOM 0 H TYR A 30 -3.328 -0.462 7.140 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.339 -0.423 9.926 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.465 1.386 8.390 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.396 2.017 9.734 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.968 1.220 12.039 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.631 -0.191 8.766 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.288 0.360 13.611 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.047 -1.055 10.334 1.00 0.00 H new ATOM 0 HH TYR A 30 1.651 -1.303 12.446 1.00 0.00 H new ATOM 389 N CYS A 31 -5.840 1.739 9.358 1.00 0.00 N ATOM 390 CA CYS A 31 -7.023 2.517 9.008 1.00 0.00 C ATOM 391 C CYS A 31 -6.660 3.980 8.772 1.00 0.00 C ATOM 392 O CYS A 31 -5.485 4.344 8.753 1.00 0.00 O ATOM 393 CB CYS A 31 -8.073 2.413 10.116 1.00 0.00 C ATOM 394 SG CYS A 31 -7.458 2.865 11.770 1.00 0.00 S ATOM 0 H CYS A 31 -5.466 1.934 10.287 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.436 2.110 8.085 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.915 3.058 9.865 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.452 1.391 10.148 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.539 1.835 12.559 1.00 0.00 H new ATOM 399 N ALA A 32 -7.679 4.815 8.592 1.00 0.00 N ATOM 400 CA ALA A 32 -7.469 6.238 8.359 1.00 0.00 C ATOM 401 C ALA A 32 -7.340 6.997 9.676 1.00 0.00 C ATOM 402 O ALA A 32 -7.039 8.190 9.688 1.00 0.00 O ATOM 403 CB ALA A 32 -8.607 6.811 7.527 1.00 0.00 C ATOM 0 H ALA A 32 -8.658 4.530 8.603 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.536 6.356 7.808 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.437 7.875 7.361 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.651 6.296 6.567 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.550 6.673 8.056 1.00 0.00 H new ATOM 409 N ARG A 33 -7.570 6.296 10.782 1.00 0.00 N ATOM 410 CA ARG A 33 -7.481 6.905 12.103 1.00 0.00 C ATOM 411 C ARG A 33 -6.193 6.489 12.808 1.00 0.00 C ATOM 412 O ARG A 33 -5.225 7.248 12.857 1.00 0.00 O ATOM 413 CB ARG A 33 -8.690 6.510 12.952 1.00 0.00 C ATOM 414 CG ARG A 33 -8.653 7.071 14.365 1.00 0.00 C ATOM 415 CD ARG A 33 -7.960 6.116 15.325 1.00 0.00 C ATOM 416 NE ARG A 33 -8.391 6.320 16.705 1.00 0.00 N ATOM 417 CZ ARG A 33 -7.814 5.735 17.749 1.00 0.00 C ATOM 418 NH1 ARG A 33 -6.788 4.915 17.570 1.00 0.00 N ATOM 419 NH2 ARG A 33 -8.263 5.971 18.975 1.00 0.00 N ATOM 0 H ARG A 33 -7.819 5.307 10.789 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.472 7.988 11.977 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.598 6.854 12.457 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.747 5.423 13.003 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.133 8.029 14.364 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.670 7.261 14.709 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.169 5.088 15.028 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.881 6.254 15.258 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.178 6.946 16.877 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.440 4.732 16.629 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.347 4.467 18.373 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.052 6.602 19.117 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.819 5.521 19.776 1.00 0.00 H new ATOM 433 N CYS A 34 -6.189 5.277 13.354 1.00 0.00 N ATOM 434 CA CYS A 34 -5.022 4.759 14.058 1.00 0.00 C ATOM 435 C CYS A 34 -3.735 5.150 13.337 1.00 0.00 C ATOM 436 O CYS A 34 -2.739 5.501 13.970 1.00 0.00 O ATOM 437 CB CYS A 34 -5.109 3.236 14.180 1.00 0.00 C ATOM 438 SG CYS A 34 -6.641 2.639 14.963 1.00 0.00 S ATOM 0 H CYS A 34 -6.981 4.635 13.322 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.006 5.196 15.056 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.027 2.797 13.186 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.256 2.879 14.757 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.611 2.671 14.098 1.00 0.00 H new ATOM 443 N PHE A 35 -3.763 5.086 12.010 1.00 0.00 N ATOM 444 CA PHE A 35 -2.599 5.432 11.203 1.00 0.00 C ATOM 445 C PHE A 35 -2.244 6.907 11.366 1.00 0.00 C ATOM 446 O PHE A 35 -1.129 7.248 11.761 1.00 0.00 O ATOM 447 CB PHE A 35 -2.863 5.120 9.729 1.00 0.00 C ATOM 448 CG PHE A 35 -1.654 5.290 8.854 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.579 4.421 8.957 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.592 6.319 7.928 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.534 4.577 8.154 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.480 6.479 7.122 1.00 0.00 C ATOM 453 CZ PHE A 35 0.584 5.606 7.235 1.00 0.00 C ATOM 0 H PHE A 35 -4.579 4.798 11.471 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.757 4.833 11.549 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.223 4.095 9.642 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.659 5.770 9.365 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.612 3.613 9.673 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.422 7.004 7.835 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.365 3.894 8.245 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.444 7.286 6.405 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.453 5.728 6.606 1.00 0.00 H new ATOM 463 N ARG A 36 -3.200 7.778 11.058 1.00 0.00 N ATOM 464 CA ARG A 36 -2.988 9.216 11.168 1.00 0.00 C ATOM 465 C ARG A 36 -2.738 9.619 12.619 1.00 0.00 C ATOM 466 O ARG A 36 -2.324 10.744 12.897 1.00 0.00 O ATOM 467 CB ARG A 36 -4.197 9.974 10.618 1.00 0.00 C ATOM 468 CG ARG A 36 -4.428 9.756 9.131 1.00 0.00 C ATOM 469 CD ARG A 36 -5.087 10.965 8.487 1.00 0.00 C ATOM 470 NE ARG A 36 -6.516 11.033 8.783 1.00 0.00 N ATOM 471 CZ ARG A 36 -7.220 12.159 8.753 1.00 0.00 C ATOM 472 NH1 ARG A 36 -6.631 13.305 8.440 1.00 0.00 N ATOM 473 NH2 ARG A 36 -8.516 12.140 9.034 1.00 0.00 N ATOM 0 H ARG A 36 -4.129 7.512 10.730 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.107 9.475 10.580 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.088 9.665 11.165 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.062 11.040 10.804 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.476 9.554 8.640 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.055 8.877 8.984 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.600 11.874 8.840 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.942 10.925 7.407 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.000 10.168 9.026 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.635 13.323 8.221 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.174 14.168 8.418 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.973 11.260 9.273 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.056 13.005 9.011 1.00 0.00 H new ATOM 487 N GLU A 37 -2.994 8.693 13.537 1.00 0.00 N ATOM 488 CA GLU A 37 -2.798 8.954 14.959 1.00 0.00 C ATOM 489 C GLU A 37 -1.357 8.665 15.371 1.00 0.00 C ATOM 490 O GLU A 37 -0.765 9.403 16.157 1.00 0.00 O ATOM 491 CB GLU A 37 -3.759 8.104 15.793 1.00 0.00 C ATOM 492 CG GLU A 37 -5.195 8.599 15.759 1.00 0.00 C ATOM 493 CD GLU A 37 -5.431 9.771 16.692 1.00 0.00 C ATOM 494 OE1 GLU A 37 -5.100 9.652 17.890 1.00 0.00 O ATOM 495 OE2 GLU A 37 -5.947 10.807 16.223 1.00 0.00 O ATOM 0 H GLU A 37 -3.337 7.757 13.323 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.005 10.008 15.141 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.729 7.076 15.431 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.413 8.088 16.827 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.450 8.893 14.741 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.863 7.782 16.032 1.00 0.00 H new ATOM 502 N GLY A 38 -0.800 7.584 14.834 1.00 0.00 N ATOM 503 CA GLY A 38 0.566 7.216 15.158 1.00 0.00 C ATOM 504 C GLY A 38 1.504 7.371 13.978 1.00 0.00 C ATOM 505 O GLY A 38 2.619 7.873 14.123 1.00 0.00 O ATOM 0 H GLY A 38 -1.270 6.957 14.181 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.920 7.835 15.983 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.588 6.182 15.503 1.00 0.00 H new ATOM 509 N HIS A 39 1.053 6.937 12.805 1.00 0.00 N ATOM 510 CA HIS A 39 1.861 7.030 11.594 1.00 0.00 C ATOM 511 C HIS A 39 1.858 8.454 11.046 1.00 0.00 C ATOM 512 O HIS A 39 1.679 8.667 9.847 1.00 0.00 O ATOM 513 CB HIS A 39 1.339 6.061 10.532 1.00 0.00 C ATOM 514 CG HIS A 39 1.773 4.644 10.749 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.108 3.774 11.588 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.809 3.946 10.230 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.719 2.603 11.577 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.754 2.680 10.760 1.00 0.00 N ATOM 0 H HIS A 39 0.133 6.518 12.668 1.00 0.00 H new ATOM 0 HA HIS A 39 2.886 6.760 11.849 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.250 6.101 10.520 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.681 6.391 9.551 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.543 4.315 9.529 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.423 1.731 12.140 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.406 1.923 10.556 1.00 0.00 H new ATOM 526 N ASP A 40 2.055 9.424 11.932 1.00 0.00 N ATOM 527 CA ASP A 40 2.075 10.827 11.537 1.00 0.00 C ATOM 528 C ASP A 40 3.270 11.548 12.154 1.00 0.00 C ATOM 529 O ASP A 40 3.433 12.756 11.986 1.00 0.00 O ATOM 530 CB ASP A 40 0.776 11.516 11.957 1.00 0.00 C ATOM 531 CG ASP A 40 0.539 12.812 11.207 1.00 0.00 C ATOM 532 OD1 ASP A 40 1.318 13.767 11.411 1.00 0.00 O ATOM 533 OD2 ASP A 40 -0.425 12.871 10.415 1.00 0.00 O ATOM 0 H ASP A 40 2.203 9.264 12.928 1.00 0.00 H new ATOM 0 HA ASP A 40 2.166 10.872 10.452 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.062 10.841 11.784 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.806 11.719 13.027 1.00 0.00 H new ATOM 538 N ASN A 41 4.101 10.799 12.871 1.00 0.00 N ATOM 539 CA ASN A 41 5.280 11.367 13.515 1.00 0.00 C ATOM 540 C ASN A 41 6.503 10.484 13.288 1.00 0.00 C ATOM 541 O ASN A 41 7.593 10.977 12.999 1.00 0.00 O ATOM 542 CB ASN A 41 5.033 11.541 15.015 1.00 0.00 C ATOM 543 CG ASN A 41 5.283 10.263 15.793 1.00 0.00 C ATOM 544 OD1 ASN A 41 6.078 10.242 16.733 1.00 0.00 O ATOM 545 ND2 ASN A 41 4.604 9.191 15.404 1.00 0.00 N ATOM 0 H ASN A 41 3.980 9.797 13.021 1.00 0.00 H new ATOM 0 HA ASN A 41 5.472 12.343 13.070 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.681 12.329 15.398 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.005 11.866 15.176 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.731 8.303 15.890 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.955 9.255 14.619 1.00 0.00 H new ATOM 552 N PHE A 42 6.314 9.175 13.421 1.00 0.00 N ATOM 553 CA PHE A 42 7.401 8.222 13.231 1.00 0.00 C ATOM 554 C PHE A 42 8.115 8.469 11.905 1.00 0.00 C ATOM 555 O PHE A 42 7.821 9.434 11.200 1.00 0.00 O ATOM 556 CB PHE A 42 6.865 6.789 13.275 1.00 0.00 C ATOM 557 CG PHE A 42 7.849 5.798 13.827 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.420 5.991 15.075 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.203 4.674 13.099 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.327 5.081 15.585 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.109 3.760 13.604 1.00 0.00 C ATOM 562 CZ PHE A 42 9.671 3.964 14.850 1.00 0.00 C ATOM 0 H PHE A 42 5.418 8.750 13.660 1.00 0.00 H new ATOM 0 HA PHE A 42 8.117 8.360 14.041 1.00 0.00 H new ATOM 0 HB2 PHE A 42 5.960 6.767 13.882 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.581 6.485 12.268 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.153 6.862 15.655 1.00 0.00 H new ATOM 0 HD2 PHE A 42 7.766 4.510 12.125 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.766 5.244 16.558 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.377 2.888 13.026 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.378 3.251 15.248 1.00 0.00 H new ATOM 572 N ASP A 43 9.055 7.590 11.573 1.00 0.00 N ATOM 573 CA ASP A 43 9.811 7.711 10.333 1.00 0.00 C ATOM 574 C ASP A 43 8.978 7.252 9.141 1.00 0.00 C ATOM 575 O ASP A 43 9.487 6.600 8.228 1.00 0.00 O ATOM 576 CB ASP A 43 11.101 6.893 10.415 1.00 0.00 C ATOM 577 CG ASP A 43 11.855 6.867 9.100 1.00 0.00 C ATOM 578 OD1 ASP A 43 12.543 7.862 8.790 1.00 0.00 O ATOM 579 OD2 ASP A 43 11.757 5.851 8.381 1.00 0.00 O ATOM 0 H ASP A 43 9.311 6.786 12.146 1.00 0.00 H new ATOM 0 HA ASP A 43 10.065 8.762 10.193 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.743 7.310 11.191 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.862 5.872 10.714 1.00 0.00 H new ATOM 584 N LEU A 44 7.694 7.594 9.156 1.00 0.00 N ATOM 585 CA LEU A 44 6.789 7.216 8.076 1.00 0.00 C ATOM 586 C LEU A 44 7.430 7.466 6.715 1.00 0.00 C ATOM 587 O LEU A 44 7.026 6.881 5.709 1.00 0.00 O ATOM 588 CB LEU A 44 5.478 7.996 8.187 1.00 0.00 C ATOM 589 CG LEU A 44 4.670 7.774 9.466 1.00 0.00 C ATOM 590 CD1 LEU A 44 4.762 6.323 9.910 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.153 8.703 10.570 1.00 0.00 C ATOM 0 H LEU A 44 7.256 8.132 9.904 1.00 0.00 H new ATOM 0 HA LEU A 44 6.579 6.150 8.167 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.703 9.059 8.104 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.850 7.735 7.335 1.00 0.00 H new ATOM 0 HG LEU A 44 3.625 8.003 9.257 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.181 6.184 10.822 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.367 5.677 9.126 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.804 6.066 10.101 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.567 8.531 11.473 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.205 8.506 10.777 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.034 9.739 10.252 1.00 0.00 H new ATOM 603 N LYS A 45 8.433 8.336 6.690 1.00 0.00 N ATOM 604 CA LYS A 45 9.134 8.662 5.454 1.00 0.00 C ATOM 605 C LYS A 45 9.563 7.395 4.722 1.00 0.00 C ATOM 606 O LYS A 45 9.623 7.368 3.493 1.00 0.00 O ATOM 607 CB LYS A 45 10.358 9.532 5.751 1.00 0.00 C ATOM 608 CG LYS A 45 11.313 8.914 6.757 1.00 0.00 C ATOM 609 CD LYS A 45 12.721 9.463 6.600 1.00 0.00 C ATOM 610 CE LYS A 45 12.906 10.754 7.383 1.00 0.00 C ATOM 611 NZ LYS A 45 14.339 11.011 7.698 1.00 0.00 N ATOM 0 H LYS A 45 8.779 8.829 7.513 1.00 0.00 H new ATOM 0 HA LYS A 45 8.449 9.217 4.813 1.00 0.00 H new ATOM 0 HB2 LYS A 45 10.895 9.719 4.821 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.024 10.499 6.127 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.955 9.111 7.768 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.327 7.832 6.629 1.00 0.00 H new ATOM 0 HD2 LYS A 45 13.442 8.721 6.943 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.927 9.643 5.545 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.505 11.588 6.807 1.00 0.00 H new ATOM 0 HE3 LYS A 45 12.334 10.702 8.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 14.423 11.899 8.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 14.715 10.227 8.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 14.881 11.086 6.813 1.00 0.00 H new ATOM 625 N GLU A 46 9.859 6.347 5.485 1.00 0.00 N ATOM 626 CA GLU A 46 10.282 5.077 4.907 1.00 0.00 C ATOM 627 C GLU A 46 9.100 4.121 4.770 1.00 0.00 C ATOM 628 O GLU A 46 9.116 3.210 3.941 1.00 0.00 O ATOM 629 CB GLU A 46 11.372 4.437 5.768 1.00 0.00 C ATOM 630 CG GLU A 46 12.695 5.183 5.729 1.00 0.00 C ATOM 631 CD GLU A 46 13.835 4.383 6.329 1.00 0.00 C ATOM 632 OE1 GLU A 46 13.731 3.139 6.364 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.830 5.000 6.763 1.00 0.00 O ATOM 0 H GLU A 46 9.814 6.353 6.504 1.00 0.00 H new ATOM 0 HA GLU A 46 10.684 5.276 3.913 1.00 0.00 H new ATOM 0 HB2 GLU A 46 11.024 4.385 6.800 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.532 3.412 5.433 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.936 5.433 4.696 1.00 0.00 H new ATOM 0 HG3 GLU A 46 12.593 6.124 6.269 1.00 0.00 H new ATOM 640 N HIS A 47 8.075 4.335 5.589 1.00 0.00 N ATOM 641 CA HIS A 47 6.885 3.493 5.561 1.00 0.00 C ATOM 642 C HIS A 47 5.990 3.858 4.380 1.00 0.00 C ATOM 643 O HIS A 47 5.214 4.811 4.449 1.00 0.00 O ATOM 644 CB HIS A 47 6.105 3.632 6.868 1.00 0.00 C ATOM 645 CG HIS A 47 6.843 3.113 8.064 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.300 2.202 8.946 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.089 3.380 8.520 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.180 1.934 9.894 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.274 2.635 9.658 1.00 0.00 N ATOM 0 H HIS A 47 8.045 5.085 6.280 1.00 0.00 H new ATOM 0 HA HIS A 47 7.205 2.457 5.446 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.864 4.683 7.028 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.159 3.099 6.775 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.366 1.799 8.877 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.804 4.054 8.072 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.030 1.257 10.722 1.00 0.00 H new ATOM 657 N GLN A 48 6.105 3.094 3.298 1.00 0.00 N ATOM 658 CA GLN A 48 5.307 3.338 2.103 1.00 0.00 C ATOM 659 C GLN A 48 3.956 2.637 2.196 1.00 0.00 C ATOM 660 O GLN A 48 3.868 1.415 2.066 1.00 0.00 O ATOM 661 CB GLN A 48 6.057 2.862 0.857 1.00 0.00 C ATOM 662 CG GLN A 48 7.137 3.825 0.392 1.00 0.00 C ATOM 663 CD GLN A 48 8.308 3.897 1.353 1.00 0.00 C ATOM 664 OE1 GLN A 48 9.078 2.945 1.484 1.00 0.00 O ATOM 665 NE2 GLN A 48 8.449 5.030 2.031 1.00 0.00 N ATOM 0 H GLN A 48 6.743 2.301 3.225 1.00 0.00 H new ATOM 0 HA GLN A 48 5.133 4.411 2.027 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.511 1.893 1.064 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.342 2.713 0.048 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.496 3.516 -0.590 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.706 4.819 0.275 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.787 5.794 1.891 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.219 5.137 2.692 1.00 0.00 H new ATOM 674 N THR A 49 2.904 3.417 2.424 1.00 0.00 N ATOM 675 CA THR A 49 1.558 2.870 2.537 1.00 0.00 C ATOM 676 C THR A 49 0.800 2.998 1.221 1.00 0.00 C ATOM 677 O THR A 49 1.153 3.811 0.367 1.00 0.00 O ATOM 678 CB THR A 49 0.757 3.575 3.648 1.00 0.00 C ATOM 679 OG1 THR A 49 1.108 4.963 3.700 1.00 0.00 O ATOM 680 CG2 THR A 49 1.021 2.929 4.999 1.00 0.00 C ATOM 0 H THR A 49 2.958 4.430 2.534 1.00 0.00 H new ATOM 0 HA THR A 49 1.666 1.815 2.790 1.00 0.00 H new ATOM 0 HB THR A 49 -0.304 3.477 3.418 1.00 0.00 H new ATOM 0 HG1 THR A 49 1.012 5.291 4.619 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.444 3.444 5.767 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.725 1.880 4.965 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.083 2.999 5.234 1.00 0.00 H new ATOM 688 N SER A 50 -0.243 2.190 1.063 1.00 0.00 N ATOM 689 CA SER A 50 -1.049 2.211 -0.152 1.00 0.00 C ATOM 690 C SER A 50 -2.519 1.951 0.166 1.00 0.00 C ATOM 691 O SER A 50 -2.865 1.390 1.206 1.00 0.00 O ATOM 692 CB SER A 50 -0.539 1.166 -1.146 1.00 0.00 C ATOM 693 OG SER A 50 0.475 1.704 -1.977 1.00 0.00 O ATOM 0 H SER A 50 -0.550 1.513 1.761 1.00 0.00 H new ATOM 0 HA SER A 50 -0.961 3.201 -0.599 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.150 0.304 -0.604 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.366 0.810 -1.760 1.00 0.00 H new ATOM 0 HG SER A 50 0.899 2.463 -1.526 1.00 0.00 H new ATOM 699 N PRO A 51 -3.404 2.369 -0.750 1.00 0.00 N ATOM 700 CA PRO A 51 -4.851 2.193 -0.591 1.00 0.00 C ATOM 701 C PRO A 51 -5.273 0.733 -0.706 1.00 0.00 C ATOM 702 O PRO A 51 -5.546 0.240 -1.801 1.00 0.00 O ATOM 703 CB PRO A 51 -5.437 3.012 -1.744 1.00 0.00 C ATOM 704 CG PRO A 51 -4.360 3.043 -2.772 1.00 0.00 C ATOM 705 CD PRO A 51 -3.062 3.046 -2.013 1.00 0.00 C ATOM 0 HA PRO A 51 -5.195 2.511 0.393 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.344 2.552 -2.135 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.704 4.018 -1.420 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.425 2.177 -3.431 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -4.446 3.929 -3.401 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.279 2.515 -2.554 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.700 4.059 -1.840 1.00 0.00 H new ATOM 713 N TYR A 52 -5.326 0.046 0.429 1.00 0.00 N ATOM 714 CA TYR A 52 -5.714 -1.360 0.455 1.00 0.00 C ATOM 715 C TYR A 52 -7.233 -1.506 0.464 1.00 0.00 C ATOM 716 O TYR A 52 -7.936 -0.765 1.152 1.00 0.00 O ATOM 717 CB TYR A 52 -5.117 -2.053 1.681 1.00 0.00 C ATOM 718 CG TYR A 52 -5.401 -3.537 1.736 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.822 -4.410 0.824 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.249 -4.066 2.702 1.00 0.00 C ATOM 721 CE1 TYR A 52 -5.080 -5.766 0.870 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.512 -5.421 2.756 1.00 0.00 C ATOM 723 CZ TYR A 52 -5.925 -6.267 1.838 1.00 0.00 C ATOM 724 OH TYR A 52 -6.183 -7.618 1.889 1.00 0.00 O ATOM 0 H TYR A 52 -5.105 0.439 1.344 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.327 -1.834 -0.447 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -4.038 -1.898 1.686 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.511 -1.583 2.582 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -4.158 -4.022 0.066 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.710 -3.407 3.422 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.623 -6.430 0.152 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.174 -5.816 3.513 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.797 -7.806 2.630 1.00 0.00 H new