USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 359 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 51 SER OG : rot 180:sc= -1.8! USER MOD Set 1.2: A 52 HIS : no HD1:sc= -12.7! C(o=-15!,f=-11!) USER MOD Set 2.1: A 17 THR OG1 : rot 160:sc= -0.168 USER MOD Set 2.2: A 33 ASN : amide:sc= -2.1 K(o=-1.8,f=-7.6!) USER MOD Set 2.3: A 36 ASN : amide:sc= 0.498 K(o=-1.8,f=-2.7) USER MOD Single : A 9 SER OG : rot -42:sc= 0.528 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.725 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 130:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -5.77! C(o=-5.8!,f=-8.4!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -40:sc= 0.0184 USER MOD Single : A 31 TYR OH : rot 15:sc= -1.72! USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -1.12 X(o=-1.1,f=-1.4) USER MOD Single : A 44 SER OG : rot -90:sc= -0.0786 USER MOD Single : A 45 ASN : amide:sc= -0.105 K(o=-0.11,f=-1.1) USER MOD Single : A 47 THR OG1 : rot -43:sc= 0.218 USER MOD Single : A 49 THR OG1 : rot -66:sc= 0.807 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 3.636 5.421 -1.659 1.00 0.00 N ATOM 70 CA VAL A 6 4.532 4.455 -2.353 1.00 0.00 C ATOM 71 C VAL A 6 4.053 4.253 -3.793 1.00 0.00 C ATOM 72 O VAL A 6 2.879 4.359 -4.087 1.00 0.00 O ATOM 73 CB VAL A 6 4.508 3.115 -1.613 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.097 2.527 -1.665 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.489 2.148 -2.281 1.00 0.00 C ATOM 0 HA VAL A 6 5.549 4.847 -2.363 1.00 0.00 H new ATOM 0 HB VAL A 6 4.798 3.268 -0.574 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.081 1.573 -1.138 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.398 3.216 -1.190 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.805 2.373 -2.704 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.473 1.193 -1.755 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.198 1.995 -3.320 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.495 2.566 -2.243 1.00 0.00 H new ATOM 85 N ASP A 7 4.952 3.962 -4.694 1.00 0.00 N ATOM 86 CA ASP A 7 4.544 3.753 -6.114 1.00 0.00 C ATOM 87 C ASP A 7 4.107 2.299 -6.304 1.00 0.00 C ATOM 88 O ASP A 7 4.685 1.389 -5.745 1.00 0.00 O ATOM 89 CB ASP A 7 5.724 4.061 -7.039 1.00 0.00 C ATOM 90 CG ASP A 7 5.280 3.921 -8.497 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.287 2.807 -8.994 1.00 0.00 O ATOM 92 OD2 ASP A 7 4.944 4.931 -9.093 1.00 0.00 O ATOM 0 H ASP A 7 5.950 3.860 -4.509 1.00 0.00 H new ATOM 0 HA ASP A 7 3.715 4.418 -6.358 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.090 5.071 -6.855 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.549 3.380 -6.832 1.00 0.00 H new ATOM 97 N CYS A 8 3.084 2.075 -7.082 1.00 0.00 N ATOM 98 CA CYS A 8 2.603 0.686 -7.297 1.00 0.00 C ATOM 99 C CYS A 8 2.146 0.520 -8.750 1.00 0.00 C ATOM 100 O CYS A 8 0.981 0.312 -9.024 1.00 0.00 O ATOM 101 CB CYS A 8 1.428 0.427 -6.359 1.00 0.00 C ATOM 102 SG CYS A 8 1.812 1.097 -4.721 1.00 0.00 S ATOM 0 H CYS A 8 2.561 2.797 -7.578 1.00 0.00 H new ATOM 0 HA CYS A 8 3.406 -0.022 -7.093 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.524 0.892 -6.752 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.232 -0.643 -6.290 1.00 0.00 H new ATOM 107 N SER A 9 3.053 0.615 -9.683 1.00 0.00 N ATOM 108 CA SER A 9 2.666 0.469 -11.116 1.00 0.00 C ATOM 109 C SER A 9 2.771 -0.999 -11.542 1.00 0.00 C ATOM 110 O SER A 9 2.767 -1.312 -12.715 1.00 0.00 O ATOM 111 CB SER A 9 3.596 1.318 -11.983 1.00 0.00 C ATOM 112 OG SER A 9 3.082 1.372 -13.307 1.00 0.00 O ATOM 0 H SER A 9 4.044 0.787 -9.516 1.00 0.00 H new ATOM 0 HA SER A 9 1.637 0.804 -11.243 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.679 2.324 -11.571 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.599 0.891 -11.987 1.00 0.00 H new ATOM 0 HG SER A 9 2.762 0.484 -13.570 1.00 0.00 H new ATOM 118 N GLU A 10 2.866 -1.904 -10.605 1.00 0.00 N ATOM 119 CA GLU A 10 2.972 -3.345 -10.976 1.00 0.00 C ATOM 120 C GLU A 10 1.826 -4.130 -10.332 1.00 0.00 C ATOM 121 O GLU A 10 1.603 -5.286 -10.635 1.00 0.00 O ATOM 122 CB GLU A 10 4.309 -3.900 -10.482 1.00 0.00 C ATOM 123 CG GLU A 10 4.328 -3.906 -8.950 1.00 0.00 C ATOM 124 CD GLU A 10 5.210 -2.763 -8.446 1.00 0.00 C ATOM 125 OE1 GLU A 10 4.954 -1.631 -8.823 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.129 -3.038 -7.692 1.00 0.00 O ATOM 0 H GLU A 10 2.875 -1.709 -9.604 1.00 0.00 H new ATOM 0 HA GLU A 10 2.912 -3.444 -12.060 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.457 -4.911 -10.862 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.130 -3.293 -10.864 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.315 -3.796 -8.563 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.707 -4.860 -8.584 1.00 0.00 H new ATOM 133 N TYR A 11 1.104 -3.513 -9.440 1.00 0.00 N ATOM 134 CA TYR A 11 -0.012 -4.200 -8.766 1.00 0.00 C ATOM 135 C TYR A 11 -1.242 -4.196 -9.690 1.00 0.00 C ATOM 136 O TYR A 11 -1.310 -3.421 -10.623 1.00 0.00 O ATOM 137 CB TYR A 11 -0.276 -3.462 -7.450 1.00 0.00 C ATOM 138 CG TYR A 11 0.948 -3.623 -6.575 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.048 -2.773 -6.752 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.996 -4.631 -5.601 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.190 -2.925 -5.956 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.142 -4.785 -4.805 1.00 0.00 C ATOM 143 CZ TYR A 11 3.237 -3.932 -4.984 1.00 0.00 C ATOM 144 OH TYR A 11 4.365 -4.083 -4.203 1.00 0.00 O ATOM 0 H TYR A 11 1.249 -2.546 -9.150 1.00 0.00 H new ATOM 0 HA TYR A 11 0.223 -5.242 -8.548 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.475 -2.407 -7.637 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.157 -3.870 -6.954 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.015 -1.999 -7.504 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.151 -5.289 -5.463 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.035 -2.266 -6.092 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.179 -5.561 -4.055 1.00 0.00 H new ATOM 0 HH TYR A 11 4.233 -4.826 -3.578 1.00 0.00 H new ATOM 154 N PRO A 12 -2.147 -5.107 -9.436 1.00 0.00 N ATOM 155 CA PRO A 12 -2.043 -6.037 -8.301 1.00 0.00 C ATOM 156 C PRO A 12 -0.987 -7.117 -8.557 1.00 0.00 C ATOM 157 O PRO A 12 -0.348 -7.152 -9.589 1.00 0.00 O ATOM 158 CB PRO A 12 -3.442 -6.652 -8.204 1.00 0.00 C ATOM 159 CG PRO A 12 -4.086 -6.482 -9.602 1.00 0.00 C ATOM 160 CD PRO A 12 -3.338 -5.322 -10.286 1.00 0.00 C ATOM 0 HA PRO A 12 -1.733 -5.539 -7.382 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.386 -7.705 -7.926 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.035 -6.152 -7.439 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.997 -7.399 -10.185 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.150 -6.261 -9.515 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.057 -5.577 -11.308 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.956 -4.426 -10.339 1.00 0.00 H new ATOM 168 N LYS A 13 -0.793 -7.985 -7.602 1.00 0.00 N ATOM 169 CA LYS A 13 0.228 -9.058 -7.750 1.00 0.00 C ATOM 170 C LYS A 13 -0.370 -10.396 -7.306 1.00 0.00 C ATOM 171 O LYS A 13 -1.168 -10.440 -6.390 1.00 0.00 O ATOM 172 CB LYS A 13 1.422 -8.722 -6.856 1.00 0.00 C ATOM 173 CG LYS A 13 2.678 -8.544 -7.709 1.00 0.00 C ATOM 174 CD LYS A 13 3.919 -8.711 -6.831 1.00 0.00 C ATOM 175 CE LYS A 13 4.211 -10.200 -6.636 1.00 0.00 C ATOM 176 NZ LYS A 13 5.128 -10.670 -7.712 1.00 0.00 N ATOM 0 H LYS A 13 -1.303 -7.996 -6.719 1.00 0.00 H new ATOM 0 HA LYS A 13 0.544 -9.129 -8.791 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.221 -7.810 -6.294 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.577 -9.518 -6.127 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.689 -9.277 -8.516 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.678 -7.558 -8.174 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.774 -8.220 -7.295 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.761 -8.231 -5.865 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.663 -10.368 -5.659 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.282 -10.770 -6.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.327 -11.682 -7.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.680 -10.523 -8.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.018 -10.133 -7.669 1.00 0.00 H new ATOM 190 N PRO A 14 0.043 -11.455 -7.959 1.00 0.00 N ATOM 191 CA PRO A 14 -0.429 -12.817 -7.641 1.00 0.00 C ATOM 192 C PRO A 14 0.306 -13.365 -6.412 1.00 0.00 C ATOM 193 O PRO A 14 0.266 -14.544 -6.120 1.00 0.00 O ATOM 194 CB PRO A 14 -0.076 -13.618 -8.896 1.00 0.00 C ATOM 195 CG PRO A 14 1.056 -12.840 -9.606 1.00 0.00 C ATOM 196 CD PRO A 14 0.998 -11.393 -9.087 1.00 0.00 C ATOM 0 HA PRO A 14 -1.491 -12.860 -7.400 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.249 -14.625 -8.635 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.944 -13.722 -9.547 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.026 -13.288 -9.392 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.924 -12.868 -10.688 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.979 -11.046 -8.761 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.658 -10.705 -9.861 1.00 0.00 H new ATOM 204 N ALA A 15 0.972 -12.507 -5.696 1.00 0.00 N ATOM 205 CA ALA A 15 1.716 -12.940 -4.481 1.00 0.00 C ATOM 206 C ALA A 15 2.254 -11.696 -3.771 1.00 0.00 C ATOM 207 O ALA A 15 3.067 -10.968 -4.305 1.00 0.00 O ATOM 208 CB ALA A 15 2.880 -13.845 -4.884 1.00 0.00 C ATOM 0 H ALA A 15 1.034 -11.510 -5.903 1.00 0.00 H new ATOM 0 HA ALA A 15 1.053 -13.493 -3.816 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.422 -14.160 -3.992 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.496 -14.723 -5.404 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.554 -13.299 -5.544 1.00 0.00 H new ATOM 214 N CYS A 16 1.799 -11.436 -2.576 1.00 0.00 N ATOM 215 CA CYS A 16 2.277 -10.228 -1.847 1.00 0.00 C ATOM 216 C CYS A 16 3.634 -10.508 -1.193 1.00 0.00 C ATOM 217 O CYS A 16 4.002 -11.642 -0.960 1.00 0.00 O ATOM 218 CB CYS A 16 1.253 -9.836 -0.778 1.00 0.00 C ATOM 219 SG CYS A 16 -0.149 -9.015 -1.574 1.00 0.00 S ATOM 0 H CYS A 16 1.119 -12.006 -2.074 1.00 0.00 H new ATOM 0 HA CYS A 16 2.393 -9.407 -2.554 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.914 -10.721 -0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.711 -9.172 -0.044 1.00 0.00 H new ATOM 224 N THR A 17 4.381 -9.476 -0.901 1.00 0.00 N ATOM 225 CA THR A 17 5.718 -9.668 -0.267 1.00 0.00 C ATOM 226 C THR A 17 5.590 -10.587 0.932 1.00 0.00 C ATOM 227 O THR A 17 6.515 -11.264 1.335 1.00 0.00 O ATOM 228 CB THR A 17 6.252 -8.317 0.195 1.00 0.00 C ATOM 229 OG1 THR A 17 5.167 -7.416 0.369 1.00 0.00 O ATOM 230 CG2 THR A 17 7.210 -7.766 -0.853 1.00 0.00 C ATOM 0 H THR A 17 4.121 -8.505 -1.075 1.00 0.00 H new ATOM 0 HA THR A 17 6.401 -10.111 -0.992 1.00 0.00 H new ATOM 0 HB THR A 17 6.780 -8.436 1.141 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.443 -6.681 0.956 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.593 -6.800 -0.524 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.041 -8.459 -0.987 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.683 -7.644 -1.799 1.00 0.00 H new ATOM 238 N LEU A 18 4.433 -10.608 1.478 1.00 0.00 N ATOM 239 CA LEU A 18 4.135 -11.460 2.641 1.00 0.00 C ATOM 240 C LEU A 18 4.759 -10.895 3.926 1.00 0.00 C ATOM 241 O LEU A 18 4.422 -11.321 5.013 1.00 0.00 O ATOM 242 CB LEU A 18 4.672 -12.845 2.364 1.00 0.00 C ATOM 243 CG LEU A 18 3.505 -13.823 2.323 1.00 0.00 C ATOM 244 CD1 LEU A 18 3.921 -15.084 1.565 1.00 0.00 C ATOM 245 CD2 LEU A 18 3.095 -14.194 3.750 1.00 0.00 C ATOM 0 H LEU A 18 3.644 -10.047 1.156 1.00 0.00 H new ATOM 0 HA LEU A 18 3.056 -11.494 2.794 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.210 -12.859 1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.382 -13.137 3.138 1.00 0.00 H new ATOM 0 HG LEU A 18 2.661 -13.357 1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.085 -15.783 1.536 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.208 -14.819 0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.767 -15.550 2.070 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.260 -14.894 3.718 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.938 -14.658 4.262 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.795 -13.295 4.288 1.00 0.00 H new ATOM 257 N GLU A 19 5.639 -9.931 3.835 1.00 0.00 N ATOM 258 CA GLU A 19 6.224 -9.363 5.075 1.00 0.00 C ATOM 259 C GLU A 19 5.176 -8.470 5.718 1.00 0.00 C ATOM 260 O GLU A 19 4.020 -8.489 5.341 1.00 0.00 O ATOM 261 CB GLU A 19 7.491 -8.559 4.740 1.00 0.00 C ATOM 262 CG GLU A 19 7.132 -7.174 4.187 1.00 0.00 C ATOM 263 CD GLU A 19 7.670 -7.033 2.762 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.484 -7.853 2.372 1.00 0.00 O ATOM 265 OE2 GLU A 19 7.259 -6.105 2.085 1.00 0.00 O ATOM 0 H GLU A 19 5.972 -9.520 2.963 1.00 0.00 H new ATOM 0 HA GLU A 19 6.508 -10.159 5.764 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.104 -8.450 5.635 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.089 -9.103 4.009 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.050 -7.039 4.193 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.554 -6.397 4.824 1.00 0.00 H new ATOM 272 N TYR A 20 5.551 -7.691 6.677 1.00 0.00 N ATOM 273 CA TYR A 20 4.538 -6.810 7.317 1.00 0.00 C ATOM 274 C TYR A 20 4.952 -5.349 7.243 1.00 0.00 C ATOM 275 O TYR A 20 5.985 -4.941 7.734 1.00 0.00 O ATOM 276 CB TYR A 20 4.320 -7.203 8.769 1.00 0.00 C ATOM 277 CG TYR A 20 3.002 -6.632 9.229 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.858 -6.804 8.439 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.918 -5.926 10.436 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.632 -6.273 8.853 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.691 -5.393 10.851 1.00 0.00 C ATOM 282 CZ TYR A 20 0.548 -5.567 10.059 1.00 0.00 C ATOM 283 OH TYR A 20 -0.662 -5.043 10.469 1.00 0.00 O ATOM 0 H TYR A 20 6.499 -7.620 7.047 1.00 0.00 H new ATOM 0 HA TYR A 20 3.605 -6.937 6.768 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.318 -8.288 8.871 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.133 -6.826 9.389 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.923 -7.348 7.508 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.799 -5.793 11.046 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.249 -6.408 8.243 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.626 -4.848 11.781 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.835 -5.306 11.397 1.00 0.00 H new ATOM 293 N ARG A 21 4.104 -4.574 6.647 1.00 0.00 N ATOM 294 CA ARG A 21 4.330 -3.106 6.505 1.00 0.00 C ATOM 295 C ARG A 21 2.953 -2.455 6.352 1.00 0.00 C ATOM 296 O ARG A 21 2.544 -2.125 5.257 1.00 0.00 O ATOM 297 CB ARG A 21 5.162 -2.822 5.246 1.00 0.00 C ATOM 298 CG ARG A 21 6.654 -2.974 5.553 1.00 0.00 C ATOM 299 CD ARG A 21 7.250 -1.610 5.910 1.00 0.00 C ATOM 300 NE ARG A 21 7.326 -1.476 7.392 1.00 0.00 N ATOM 301 CZ ARG A 21 8.458 -1.169 7.963 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.496 -1.945 7.813 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.552 -0.086 8.685 1.00 0.00 N ATOM 0 H ARG A 21 3.231 -4.903 6.236 1.00 0.00 H new ATOM 0 HA ARG A 21 4.864 -2.714 7.370 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.875 -3.509 4.449 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.958 -1.813 4.886 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.796 -3.671 6.379 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.172 -3.393 4.690 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.244 -1.509 5.473 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.636 -0.812 5.493 1.00 0.00 H new ATOM 0 HE ARG A 21 6.492 -1.624 7.961 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.422 -2.792 7.249 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.381 -1.705 8.260 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.740 0.520 8.803 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.437 0.154 9.131 1.00 0.00 H new ATOM 317 N PRO A 22 2.262 -2.324 7.450 1.00 0.00 N ATOM 318 CA PRO A 22 0.898 -1.772 7.456 1.00 0.00 C ATOM 319 C PRO A 22 0.872 -0.311 7.035 1.00 0.00 C ATOM 320 O PRO A 22 1.367 0.551 7.724 1.00 0.00 O ATOM 321 CB PRO A 22 0.428 -1.964 8.900 1.00 0.00 C ATOM 322 CG PRO A 22 1.707 -2.129 9.749 1.00 0.00 C ATOM 323 CD PRO A 22 2.785 -2.666 8.788 1.00 0.00 C ATOM 0 HA PRO A 22 0.245 -2.270 6.739 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.155 -1.107 9.237 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.214 -2.841 8.988 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.012 -1.178 10.185 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.541 -2.820 10.575 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.753 -2.199 8.971 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.923 -3.741 8.901 1.00 0.00 H new ATOM 331 N LEU A 23 0.297 -0.028 5.897 1.00 0.00 N ATOM 332 CA LEU A 23 0.235 1.381 5.439 1.00 0.00 C ATOM 333 C LEU A 23 -1.209 1.869 5.545 1.00 0.00 C ATOM 334 O LEU A 23 -2.109 1.297 4.961 1.00 0.00 O ATOM 335 CB LEU A 23 0.701 1.459 3.988 1.00 0.00 C ATOM 336 CG LEU A 23 1.857 0.483 3.768 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.822 -0.015 2.333 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.183 1.195 4.029 1.00 0.00 C ATOM 0 H LEU A 23 -0.129 -0.711 5.271 1.00 0.00 H new ATOM 0 HA LEU A 23 0.880 2.006 6.057 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.124 1.219 3.317 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.019 2.474 3.752 1.00 0.00 H new ATOM 0 HG LEU A 23 1.760 -0.360 4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.644 -0.712 2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.875 -0.521 2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.922 0.830 1.652 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.007 0.499 3.872 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.284 2.037 3.345 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.205 1.558 5.057 1.00 0.00 H new ATOM 350 N CYS A 24 -1.444 2.915 6.287 1.00 0.00 N ATOM 351 CA CYS A 24 -2.841 3.419 6.422 1.00 0.00 C ATOM 352 C CYS A 24 -3.187 4.231 5.182 1.00 0.00 C ATOM 353 O CYS A 24 -2.744 5.343 5.009 1.00 0.00 O ATOM 354 CB CYS A 24 -2.967 4.261 7.701 1.00 0.00 C ATOM 355 SG CYS A 24 -3.560 3.176 8.999 1.00 0.00 S ATOM 0 H CYS A 24 -0.737 3.439 6.802 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.542 2.588 6.503 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.004 4.694 7.972 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.658 5.090 7.548 1.00 0.00 H new ATOM 360 N GLY A 25 -3.954 3.653 4.297 1.00 0.00 N ATOM 361 CA GLY A 25 -4.306 4.361 3.040 1.00 0.00 C ATOM 362 C GLY A 25 -4.915 5.726 3.363 1.00 0.00 C ATOM 363 O GLY A 25 -4.985 6.129 4.506 1.00 0.00 O ATOM 0 H GLY A 25 -4.351 2.719 4.394 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.417 4.487 2.422 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.013 3.765 2.463 1.00 0.00 H new ATOM 367 N SER A 26 -5.382 6.435 2.364 1.00 0.00 N ATOM 368 CA SER A 26 -6.010 7.762 2.641 1.00 0.00 C ATOM 369 C SER A 26 -7.374 7.537 3.295 1.00 0.00 C ATOM 370 O SER A 26 -7.811 8.306 4.127 1.00 0.00 O ATOM 371 CB SER A 26 -6.199 8.547 1.340 1.00 0.00 C ATOM 372 OG SER A 26 -7.212 9.526 1.528 1.00 0.00 O ATOM 0 H SER A 26 -5.356 6.157 1.383 1.00 0.00 H new ATOM 0 HA SER A 26 -5.360 8.333 3.304 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.263 9.025 1.051 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.475 7.871 0.530 1.00 0.00 H new ATOM 0 HG SER A 26 -7.336 10.032 0.698 1.00 0.00 H new ATOM 378 N ASP A 27 -8.046 6.481 2.925 1.00 0.00 N ATOM 379 CA ASP A 27 -9.380 6.196 3.524 1.00 0.00 C ATOM 380 C ASP A 27 -9.209 5.874 5.010 1.00 0.00 C ATOM 381 O ASP A 27 -10.168 5.830 5.754 1.00 0.00 O ATOM 382 CB ASP A 27 -10.013 5.002 2.808 1.00 0.00 C ATOM 383 CG ASP A 27 -9.178 3.748 3.072 1.00 0.00 C ATOM 384 OD1 ASP A 27 -9.411 3.111 4.086 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.322 3.446 2.257 1.00 0.00 O ATOM 0 H ASP A 27 -7.728 5.803 2.233 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.026 7.067 3.414 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.034 4.853 3.160 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.070 5.195 1.737 1.00 0.00 H new ATOM 390 N ASN A 28 -7.990 5.653 5.440 1.00 0.00 N ATOM 391 CA ASN A 28 -7.719 5.337 6.875 1.00 0.00 C ATOM 392 C ASN A 28 -7.812 3.823 7.110 1.00 0.00 C ATOM 393 O ASN A 28 -8.057 3.372 8.212 1.00 0.00 O ATOM 394 CB ASN A 28 -8.705 6.101 7.788 1.00 0.00 C ATOM 395 CG ASN A 28 -9.872 5.201 8.229 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.284 4.316 7.507 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.425 5.398 9.394 1.00 0.00 N ATOM 0 H ASN A 28 -7.160 5.679 4.847 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.708 5.659 7.124 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.177 6.472 8.667 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.094 6.971 7.259 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.201 4.809 9.696 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.081 6.141 10.003 1.00 0.00 H new ATOM 404 N LYS A 29 -7.612 3.038 6.089 1.00 0.00 N ATOM 405 CA LYS A 29 -7.682 1.564 6.257 1.00 0.00 C ATOM 406 C LYS A 29 -6.259 1.006 6.352 1.00 0.00 C ATOM 407 O LYS A 29 -5.353 1.487 5.704 1.00 0.00 O ATOM 408 CB LYS A 29 -8.398 0.955 5.049 1.00 0.00 C ATOM 409 CG LYS A 29 -8.159 -0.551 5.021 1.00 0.00 C ATOM 410 CD LYS A 29 -9.497 -1.284 4.909 1.00 0.00 C ATOM 411 CE LYS A 29 -9.779 -1.609 3.441 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.150 -2.178 3.314 1.00 0.00 N ATOM 0 H LYS A 29 -7.402 3.357 5.143 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.231 1.315 7.165 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.467 1.163 5.103 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.031 1.409 4.129 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.519 -0.812 4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.637 -0.863 5.926 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.472 -2.201 5.497 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.297 -0.666 5.316 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.690 -0.708 2.834 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.042 -2.320 3.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.343 -2.399 2.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.219 -3.047 3.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.846 -1.485 3.656 1.00 0.00 H new ATOM 426 N THR A 30 -6.050 0.000 7.157 1.00 0.00 N ATOM 427 CA THR A 30 -4.678 -0.570 7.286 1.00 0.00 C ATOM 428 C THR A 30 -4.455 -1.645 6.220 1.00 0.00 C ATOM 429 O THR A 30 -5.230 -2.572 6.083 1.00 0.00 O ATOM 430 CB THR A 30 -4.509 -1.194 8.676 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.847 -0.235 9.669 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.054 -1.637 8.866 1.00 0.00 C ATOM 0 H THR A 30 -6.765 -0.450 7.728 1.00 0.00 H new ATOM 0 HA THR A 30 -3.949 0.229 7.150 1.00 0.00 H new ATOM 0 HB THR A 30 -5.165 -2.059 8.768 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.499 0.643 9.407 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.935 -2.080 9.855 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.795 -2.373 8.105 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.396 -0.773 8.774 1.00 0.00 H new ATOM 440 N TYR A 31 -3.382 -1.543 5.484 1.00 0.00 N ATOM 441 CA TYR A 31 -3.082 -2.570 4.455 1.00 0.00 C ATOM 442 C TYR A 31 -1.973 -3.460 5.010 1.00 0.00 C ATOM 443 O TYR A 31 -0.904 -2.993 5.333 1.00 0.00 O ATOM 444 CB TYR A 31 -2.648 -1.916 3.134 1.00 0.00 C ATOM 445 CG TYR A 31 -3.881 -1.485 2.378 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.432 -0.217 2.601 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.482 -2.357 1.462 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.585 0.177 1.908 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.630 -1.962 0.768 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.183 -0.695 0.991 1.00 0.00 C ATOM 451 OH TYR A 31 -7.318 -0.308 0.308 1.00 0.00 O ATOM 0 H TYR A 31 -2.699 -0.788 5.554 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.972 -3.160 4.237 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.006 -1.057 3.331 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.066 -2.619 2.538 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.969 0.457 3.306 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.058 -3.336 1.291 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.012 1.154 2.082 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.090 -2.635 0.060 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.436 0.661 0.392 1.00 0.00 H new ATOM 461 N GLY A 32 -2.253 -4.728 5.173 1.00 0.00 N ATOM 462 CA GLY A 32 -1.265 -5.671 5.773 1.00 0.00 C ATOM 463 C GLY A 32 0.184 -5.278 5.462 1.00 0.00 C ATOM 464 O GLY A 32 1.031 -5.303 6.333 1.00 0.00 O ATOM 0 H GLY A 32 -3.141 -5.156 4.910 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.406 -5.701 6.853 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.454 -6.677 5.398 1.00 0.00 H new ATOM 468 N ASN A 33 0.491 -4.928 4.246 1.00 0.00 N ATOM 469 CA ASN A 33 1.896 -4.557 3.936 1.00 0.00 C ATOM 470 C ASN A 33 1.924 -3.653 2.708 1.00 0.00 C ATOM 471 O ASN A 33 0.930 -3.063 2.336 1.00 0.00 O ATOM 472 CB ASN A 33 2.716 -5.820 3.663 1.00 0.00 C ATOM 473 CG ASN A 33 2.116 -6.565 2.478 1.00 0.00 C ATOM 474 OD1 ASN A 33 0.961 -6.383 2.160 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.853 -7.402 1.807 1.00 0.00 N ATOM 0 H ASN A 33 -0.161 -4.883 3.463 1.00 0.00 H new ATOM 0 HA ASN A 33 2.326 -4.028 4.787 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.753 -5.556 3.454 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.722 -6.461 4.545 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.458 -7.906 1.013 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.825 -7.554 2.076 1.00 0.00 H new ATOM 482 N LYS A 34 3.058 -3.529 2.085 1.00 0.00 N ATOM 483 CA LYS A 34 3.157 -2.653 0.892 1.00 0.00 C ATOM 484 C LYS A 34 2.409 -3.274 -0.288 1.00 0.00 C ATOM 485 O LYS A 34 1.931 -2.578 -1.156 1.00 0.00 O ATOM 486 CB LYS A 34 4.630 -2.463 0.524 1.00 0.00 C ATOM 487 CG LYS A 34 5.157 -3.728 -0.162 1.00 0.00 C ATOM 488 CD LYS A 34 6.570 -3.472 -0.691 1.00 0.00 C ATOM 489 CE LYS A 34 6.642 -3.872 -2.165 1.00 0.00 C ATOM 490 NZ LYS A 34 8.028 -3.655 -2.670 1.00 0.00 N ATOM 0 H LYS A 34 3.923 -3.998 2.352 1.00 0.00 H new ATOM 0 HA LYS A 34 2.707 -1.687 1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.742 -1.605 -0.139 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.215 -2.253 1.420 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.166 -4.559 0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.497 -4.012 -0.981 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.828 -2.419 -0.576 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.296 -4.043 -0.112 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.360 -4.918 -2.284 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.934 -3.283 -2.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.079 -3.927 -3.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.281 -2.651 -2.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.693 -4.236 -2.120 1.00 0.00 H new ATOM 504 N CYS A 35 2.307 -4.570 -0.340 1.00 0.00 N ATOM 505 CA CYS A 35 1.587 -5.204 -1.471 1.00 0.00 C ATOM 506 C CYS A 35 0.099 -4.899 -1.347 1.00 0.00 C ATOM 507 O CYS A 35 -0.501 -4.305 -2.216 1.00 0.00 O ATOM 508 CB CYS A 35 1.796 -6.715 -1.423 1.00 0.00 C ATOM 509 SG CYS A 35 0.705 -7.518 -2.624 1.00 0.00 S ATOM 0 H CYS A 35 2.691 -5.215 0.351 1.00 0.00 H new ATOM 0 HA CYS A 35 1.968 -4.813 -2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.836 -6.956 -1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.588 -7.089 -0.421 1.00 0.00 H new ATOM 514 N ASN A 36 -0.496 -5.310 -0.267 1.00 0.00 N ATOM 515 CA ASN A 36 -1.950 -5.055 -0.068 1.00 0.00 C ATOM 516 C ASN A 36 -2.246 -3.561 -0.253 1.00 0.00 C ATOM 517 O ASN A 36 -3.234 -3.189 -0.855 1.00 0.00 O ATOM 518 CB ASN A 36 -2.355 -5.500 1.339 1.00 0.00 C ATOM 519 CG ASN A 36 -2.614 -7.008 1.337 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.728 -7.445 1.130 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.622 -7.828 1.561 1.00 0.00 N ATOM 0 H ASN A 36 -0.038 -5.814 0.492 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.523 -5.620 -0.803 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.567 -5.256 2.051 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.250 -4.966 1.658 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.783 -8.835 1.562 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.686 -7.461 1.735 1.00 0.00 H new ATOM 528 N PHE A 37 -1.399 -2.697 0.248 1.00 0.00 N ATOM 529 CA PHE A 37 -1.646 -1.233 0.082 1.00 0.00 C ATOM 530 C PHE A 37 -1.587 -0.881 -1.390 1.00 0.00 C ATOM 531 O PHE A 37 -2.447 -0.223 -1.942 1.00 0.00 O ATOM 532 CB PHE A 37 -0.560 -0.427 0.802 1.00 0.00 C ATOM 533 CG PHE A 37 -0.809 1.032 0.574 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.031 1.610 0.894 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.198 1.790 -0.004 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.246 2.973 0.636 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.002 3.150 -0.262 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.229 3.742 0.060 1.00 0.00 C ATOM 0 H PHE A 37 -0.552 -2.941 0.762 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.624 -0.996 0.501 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.570 -0.649 1.869 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.426 -0.704 0.428 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.813 1.013 1.340 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.141 1.328 -0.256 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.195 3.427 0.882 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.786 3.740 -0.707 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.390 4.792 -0.136 1.00 0.00 H new ATOM 548 N CYS A 38 -0.548 -1.316 -2.001 1.00 0.00 N ATOM 549 CA CYS A 38 -0.325 -1.038 -3.443 1.00 0.00 C ATOM 550 C CYS A 38 -1.478 -1.600 -4.267 1.00 0.00 C ATOM 551 O CYS A 38 -1.772 -1.116 -5.336 1.00 0.00 O ATOM 552 CB CYS A 38 0.983 -1.686 -3.891 1.00 0.00 C ATOM 553 SG CYS A 38 2.345 -0.522 -3.636 1.00 0.00 S ATOM 0 H CYS A 38 0.185 -1.870 -1.558 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.270 0.040 -3.594 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.161 -2.601 -3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.922 -1.967 -4.942 1.00 0.00 H new ATOM 558 N ASN A 39 -2.143 -2.609 -3.778 1.00 0.00 N ATOM 559 CA ASN A 39 -3.283 -3.173 -4.541 1.00 0.00 C ATOM 560 C ASN A 39 -4.403 -2.141 -4.527 1.00 0.00 C ATOM 561 O ASN A 39 -5.125 -1.973 -5.487 1.00 0.00 O ATOM 562 CB ASN A 39 -3.759 -4.461 -3.866 1.00 0.00 C ATOM 563 CG ASN A 39 -3.244 -5.666 -4.635 1.00 0.00 C ATOM 564 OD1 ASN A 39 -4.016 -6.470 -5.118 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.968 -5.832 -4.766 1.00 0.00 N ATOM 0 H ASN A 39 -1.945 -3.064 -2.887 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.988 -3.402 -5.565 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.403 -4.496 -2.836 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.848 -4.481 -3.827 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.608 -6.639 -5.276 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.321 -5.156 -4.360 1.00 0.00 H new ATOM 572 N ALA A 40 -4.532 -1.437 -3.436 1.00 0.00 N ATOM 573 CA ALA A 40 -5.584 -0.392 -3.330 1.00 0.00 C ATOM 574 C ALA A 40 -5.161 0.812 -4.167 1.00 0.00 C ATOM 575 O ALA A 40 -5.974 1.610 -4.592 1.00 0.00 O ATOM 576 CB ALA A 40 -5.717 0.032 -1.868 1.00 0.00 C ATOM 0 H ALA A 40 -3.947 -1.544 -2.607 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.538 -0.778 -3.688 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.487 0.799 -1.780 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.994 -0.831 -1.263 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.765 0.431 -1.517 1.00 0.00 H new ATOM 582 N VAL A 41 -3.886 0.947 -4.397 1.00 0.00 N ATOM 583 CA VAL A 41 -3.384 2.093 -5.198 1.00 0.00 C ATOM 584 C VAL A 41 -3.567 1.802 -6.684 1.00 0.00 C ATOM 585 O VAL A 41 -3.839 2.685 -7.473 1.00 0.00 O ATOM 586 CB VAL A 41 -1.897 2.287 -4.912 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.313 3.289 -5.909 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.720 2.804 -3.483 1.00 0.00 C ATOM 0 H VAL A 41 -3.166 0.307 -4.061 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.940 2.992 -4.931 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.374 1.336 -5.016 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.251 3.428 -5.705 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.442 2.910 -6.923 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.829 4.244 -5.810 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.659 2.944 -3.275 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.240 3.756 -3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.135 2.081 -2.781 1.00 0.00 H new ATOM 598 N VAL A 42 -3.406 0.570 -7.077 1.00 0.00 N ATOM 599 CA VAL A 42 -3.553 0.224 -8.502 1.00 0.00 C ATOM 600 C VAL A 42 -5.016 -0.112 -8.806 1.00 0.00 C ATOM 601 O VAL A 42 -5.424 -0.168 -9.948 1.00 0.00 O ATOM 602 CB VAL A 42 -2.649 -0.970 -8.813 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.947 -2.132 -7.862 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.895 -1.410 -10.244 1.00 0.00 C ATOM 0 H VAL A 42 -3.178 -0.211 -6.462 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.261 1.069 -9.126 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.608 -0.675 -8.683 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.294 -2.972 -8.099 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.772 -1.815 -6.834 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.987 -2.437 -7.975 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.256 -2.261 -10.478 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.940 -1.698 -10.362 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.666 -0.588 -10.922 1.00 0.00 H new ATOM 614 N GLU A 43 -5.819 -0.308 -7.794 1.00 0.00 N ATOM 615 CA GLU A 43 -7.252 -0.604 -8.036 1.00 0.00 C ATOM 616 C GLU A 43 -8.017 0.716 -8.033 1.00 0.00 C ATOM 617 O GLU A 43 -8.983 0.895 -8.747 1.00 0.00 O ATOM 618 CB GLU A 43 -7.811 -1.517 -6.939 1.00 0.00 C ATOM 619 CG GLU A 43 -7.477 -0.983 -5.567 1.00 0.00 C ATOM 620 CD GLU A 43 -8.727 -0.360 -4.945 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.683 -1.087 -4.732 1.00 0.00 O ATOM 622 OE2 GLU A 43 -8.709 0.833 -4.694 1.00 0.00 O ATOM 0 H GLU A 43 -5.541 -0.275 -6.813 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.361 -1.114 -8.993 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.892 -1.601 -7.047 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.401 -2.520 -7.052 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.104 -1.787 -4.933 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.683 -0.239 -5.638 1.00 0.00 H new ATOM 629 N SER A 44 -7.582 1.646 -7.225 1.00 0.00 N ATOM 630 CA SER A 44 -8.271 2.963 -7.160 1.00 0.00 C ATOM 631 C SER A 44 -7.714 3.885 -8.248 1.00 0.00 C ATOM 632 O SER A 44 -8.023 5.059 -8.298 1.00 0.00 O ATOM 633 CB SER A 44 -8.034 3.594 -5.785 1.00 0.00 C ATOM 634 OG SER A 44 -6.979 4.543 -5.877 1.00 0.00 O ATOM 0 H SER A 44 -6.777 1.548 -6.607 1.00 0.00 H new ATOM 0 HA SER A 44 -9.341 2.822 -7.316 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.945 4.079 -5.433 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.782 2.823 -5.057 1.00 0.00 H new ATOM 0 HG SER A 44 -6.124 4.099 -5.698 1.00 0.00 H new ATOM 640 N ASN A 45 -6.887 3.365 -9.114 1.00 0.00 N ATOM 641 CA ASN A 45 -6.301 4.214 -10.191 1.00 0.00 C ATOM 642 C ASN A 45 -5.185 5.076 -9.598 1.00 0.00 C ATOM 643 O ASN A 45 -4.633 5.935 -10.255 1.00 0.00 O ATOM 644 CB ASN A 45 -7.385 5.116 -10.788 1.00 0.00 C ATOM 645 CG ASN A 45 -7.178 5.235 -12.299 1.00 0.00 C ATOM 646 OD1 ASN A 45 -6.082 5.055 -12.790 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.195 5.533 -13.062 1.00 0.00 N ATOM 0 H ASN A 45 -6.592 2.389 -9.122 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.896 3.577 -10.977 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.372 4.704 -10.577 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.346 6.103 -10.327 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.069 5.615 -14.071 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.115 5.684 -12.649 1.00 0.00 H new ATOM 654 N GLY A 46 -4.849 4.848 -8.358 1.00 0.00 N ATOM 655 CA GLY A 46 -3.769 5.645 -7.711 1.00 0.00 C ATOM 656 C GLY A 46 -4.363 6.899 -7.070 1.00 0.00 C ATOM 657 O GLY A 46 -3.650 7.785 -6.640 1.00 0.00 O ATOM 0 H GLY A 46 -5.279 4.140 -7.762 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.264 5.044 -6.955 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.018 5.924 -8.450 1.00 0.00 H new ATOM 661 N THR A 47 -5.663 6.980 -6.990 1.00 0.00 N ATOM 662 CA THR A 47 -6.297 8.174 -6.363 1.00 0.00 C ATOM 663 C THR A 47 -6.492 7.911 -4.868 1.00 0.00 C ATOM 664 O THR A 47 -7.119 8.680 -4.167 1.00 0.00 O ATOM 665 CB THR A 47 -7.655 8.439 -7.024 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.101 9.742 -6.678 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.675 7.404 -6.544 1.00 0.00 C ATOM 0 H THR A 47 -6.313 6.272 -7.331 1.00 0.00 H new ATOM 0 HA THR A 47 -5.657 9.046 -6.499 1.00 0.00 H new ATOM 0 HB THR A 47 -7.551 8.364 -8.106 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.938 9.901 -5.725 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.638 7.596 -7.016 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.333 6.404 -6.812 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.782 7.473 -5.461 1.00 0.00 H new ATOM 675 N LEU A 48 -5.959 6.825 -4.376 1.00 0.00 N ATOM 676 CA LEU A 48 -6.102 6.491 -2.943 1.00 0.00 C ATOM 677 C LEU A 48 -5.099 7.314 -2.134 1.00 0.00 C ATOM 678 O LEU A 48 -5.457 8.234 -1.427 1.00 0.00 O ATOM 679 CB LEU A 48 -5.828 4.986 -2.808 1.00 0.00 C ATOM 680 CG LEU A 48 -5.330 4.627 -1.410 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.520 4.540 -0.467 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.618 3.275 -1.479 1.00 0.00 C ATOM 0 H LEU A 48 -5.424 6.149 -4.921 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.098 6.722 -2.566 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.740 4.429 -3.024 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.087 4.683 -3.548 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.639 5.386 -1.044 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.173 4.284 0.534 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.033 5.501 -0.438 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.208 3.772 -0.820 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.256 3.004 -0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.315 2.514 -1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.775 3.342 -2.167 1.00 0.00 H new ATOM 694 N THR A 49 -3.855 6.961 -2.224 1.00 0.00 N ATOM 695 CA THR A 49 -2.795 7.665 -1.467 1.00 0.00 C ATOM 696 C THR A 49 -3.035 7.445 0.000 1.00 0.00 C ATOM 697 O THR A 49 -4.150 7.382 0.450 1.00 0.00 O ATOM 698 CB THR A 49 -2.803 9.151 -1.772 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.825 9.798 -1.026 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.036 9.344 -3.255 1.00 0.00 C ATOM 0 H THR A 49 -3.520 6.193 -2.806 1.00 0.00 H new ATOM 0 HA THR A 49 -1.822 7.270 -1.759 1.00 0.00 H new ATOM 0 HB THR A 49 -1.845 9.589 -1.492 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.702 9.491 -1.338 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.044 10.409 -3.486 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.238 8.857 -3.815 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.994 8.905 -3.533 1.00 0.00 H new ATOM 708 N LEU A 50 -2.001 7.289 0.743 1.00 0.00 N ATOM 709 CA LEU A 50 -2.179 7.022 2.186 1.00 0.00 C ATOM 710 C LEU A 50 -1.890 8.267 3.027 1.00 0.00 C ATOM 711 O LEU A 50 -1.433 9.282 2.542 1.00 0.00 O ATOM 712 CB LEU A 50 -1.279 5.834 2.561 1.00 0.00 C ATOM 713 CG LEU A 50 -0.081 6.233 3.426 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.248 5.048 4.309 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.123 6.554 2.537 1.00 0.00 C ATOM 0 H LEU A 50 -1.034 7.333 0.421 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.217 6.765 2.398 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.872 5.091 3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.918 5.358 1.649 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.315 7.115 4.022 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.100 5.292 4.944 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.613 4.809 4.933 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.494 4.188 3.687 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.971 6.837 3.161 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.384 5.676 1.947 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.873 7.378 1.869 1.00 0.00 H new ATOM 727 N SER A 51 -2.165 8.168 4.299 1.00 0.00 N ATOM 728 CA SER A 51 -1.932 9.298 5.229 1.00 0.00 C ATOM 729 C SER A 51 -0.601 9.085 5.925 1.00 0.00 C ATOM 730 O SER A 51 0.208 9.982 6.057 1.00 0.00 O ATOM 731 CB SER A 51 -3.028 9.282 6.291 1.00 0.00 C ATOM 732 OG SER A 51 -3.363 7.940 6.596 1.00 0.00 O ATOM 0 H SER A 51 -2.550 7.331 4.737 1.00 0.00 H new ATOM 0 HA SER A 51 -1.934 10.242 4.684 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.688 9.797 7.189 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.907 9.816 5.931 1.00 0.00 H new ATOM 0 HG SER A 51 -4.066 7.925 7.279 1.00 0.00 H new ATOM 738 N HIS A 52 -0.391 7.892 6.398 1.00 0.00 N ATOM 739 CA HIS A 52 0.870 7.587 7.124 1.00 0.00 C ATOM 740 C HIS A 52 1.189 6.100 7.038 1.00 0.00 C ATOM 741 O HIS A 52 0.322 5.273 6.849 1.00 0.00 O ATOM 742 CB HIS A 52 0.684 7.937 8.593 1.00 0.00 C ATOM 743 CG HIS A 52 -0.400 7.059 9.160 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.187 6.234 10.250 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.711 6.857 8.794 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.341 5.587 10.496 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.300 5.936 9.646 1.00 0.00 N ATOM 0 H HIS A 52 -1.041 7.111 6.313 1.00 0.00 H new ATOM 0 HA HIS A 52 1.680 8.163 6.676 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.616 7.788 9.139 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.415 8.988 8.701 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.207 7.343 7.967 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.472 4.868 11.291 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.262 5.599 9.625 1.00 0.00 H new ATOM 755 N PHE A 53 2.429 5.761 7.211 1.00 0.00 N ATOM 756 CA PHE A 53 2.823 4.329 7.173 1.00 0.00 C ATOM 757 C PHE A 53 2.442 3.676 8.505 1.00 0.00 C ATOM 758 O PHE A 53 1.973 4.331 9.415 1.00 0.00 O ATOM 759 CB PHE A 53 4.334 4.223 6.961 1.00 0.00 C ATOM 760 CG PHE A 53 4.670 4.633 5.548 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.605 5.981 5.177 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.046 3.665 4.609 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.915 6.362 3.866 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.356 4.046 3.298 1.00 0.00 C ATOM 765 CZ PHE A 53 5.290 5.394 2.926 1.00 0.00 C ATOM 0 H PHE A 53 3.193 6.416 7.378 1.00 0.00 H new ATOM 0 HA PHE A 53 2.311 3.823 6.355 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.858 4.862 7.672 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.668 3.202 7.145 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.316 6.727 5.902 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.097 2.625 4.896 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.865 7.402 3.580 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.646 3.300 2.573 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.528 5.687 1.914 1.00 0.00 H new ATOM 775 N GLY A 54 2.630 2.393 8.625 1.00 0.00 N ATOM 776 CA GLY A 54 2.267 1.702 9.892 1.00 0.00 C ATOM 777 C GLY A 54 0.744 1.570 9.974 1.00 0.00 C ATOM 778 O GLY A 54 0.032 1.876 9.039 1.00 0.00 O ATOM 0 H GLY A 54 3.020 1.792 7.899 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.732 0.717 9.929 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.642 2.264 10.747 1.00 0.00 H new ATOM 782 N LYS A 55 0.235 1.136 11.090 1.00 0.00 N ATOM 783 CA LYS A 55 -1.245 1.006 11.222 1.00 0.00 C ATOM 784 C LYS A 55 -1.827 2.307 11.767 1.00 0.00 C ATOM 785 O LYS A 55 -1.139 3.121 12.350 1.00 0.00 O ATOM 786 CB LYS A 55 -1.596 -0.152 12.164 1.00 0.00 C ATOM 787 CG LYS A 55 -0.451 -1.168 12.192 1.00 0.00 C ATOM 788 CD LYS A 55 -0.979 -2.517 12.684 1.00 0.00 C ATOM 789 CE LYS A 55 -1.375 -2.402 14.157 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.567 -3.356 14.967 1.00 0.00 N ATOM 0 H LYS A 55 0.773 0.866 11.913 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.670 0.801 10.240 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.781 0.228 13.169 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.515 -0.636 11.833 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.021 -1.275 11.196 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.346 -0.816 12.847 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.839 -2.823 12.088 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.216 -3.285 12.560 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.214 -1.383 14.509 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.437 -2.616 14.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.837 -3.277 15.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.742 -4.327 14.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.443 -3.132 14.862 1.00 0.00 H new ATOM 804 N CYS A 56 -3.091 2.507 11.540 1.00 0.00 N ATOM 805 CA CYS A 56 -3.767 3.755 11.982 1.00 0.00 C ATOM 806 C CYS A 56 -3.738 3.852 13.508 1.00 0.00 C ATOM 807 O CYS A 56 -3.185 2.959 14.128 1.00 0.00 O ATOM 808 CB CYS A 56 -5.212 3.735 11.487 1.00 0.00 C ATOM 809 SG CYS A 56 -5.232 4.073 9.704 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.269 4.817 14.032 1.00 0.00 O ATOM 0 H CYS A 56 -3.697 1.844 11.057 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.249 4.621 11.569 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.666 2.765 11.691 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.802 4.482 12.018 1.00 0.00 H new