USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=14 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 33 ASN : amide:sc= 0.0708 K(o=-0.25,f=-4!) USER MOD Set 1.2: A 36 ASN : amide:sc= -0.323 X(o=-0.25,f=-0.19) USER MOD Set 2.1: A 11 TYR OH : rot -2:sc= 0.134 USER MOD Set 2.2: A 34 LYS NZ :NH3+ -118:sc= 0.19 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -180:sc= 1.37 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.764 USER MOD Single : A 26 SER OG : rot -69:sc= -0.255 USER MOD Single : A 28 ASN : amide:sc= -4.38! C(o=-4.4!,f=-7.9!) USER MOD Single : A 29 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0489) USER MOD Single : A 30 THR OG1 : rot -18:sc= -0.731! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -10.2! C(o=-10!,f=-18!) USER MOD Single : A 44 SER OG : rot 16:sc= -3.76! USER MOD Single : A 45 ASN : amide:sc= -0.431 K(o=-0.43,f=-2.6!) USER MOD Single : A 47 THR OG1 : rot -26:sc= 0.0534 USER MOD Single : A 49 THR OG1 : rot 180:sc=-0.00514 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -9.52! C(o=-9.5!,f=-11!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 3.544 5.276 -1.438 1.00 0.00 N ATOM 70 CA VAL A 6 4.376 4.203 -2.052 1.00 0.00 C ATOM 71 C VAL A 6 4.084 4.120 -3.553 1.00 0.00 C ATOM 72 O VAL A 6 3.041 4.537 -4.016 1.00 0.00 O ATOM 73 CB VAL A 6 4.041 2.865 -1.392 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.810 1.740 -2.087 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.436 2.916 0.084 1.00 0.00 C ATOM 0 HA VAL A 6 5.431 4.431 -1.903 1.00 0.00 H new ATOM 0 HB VAL A 6 2.971 2.676 -1.479 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.569 0.788 -1.614 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.529 1.704 -3.140 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.881 1.926 -2.003 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.198 1.963 0.557 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.506 3.106 0.168 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.886 3.715 0.581 1.00 0.00 H new ATOM 85 N ASP A 7 4.997 3.584 -4.317 1.00 0.00 N ATOM 86 CA ASP A 7 4.769 3.474 -5.786 1.00 0.00 C ATOM 87 C ASP A 7 4.068 2.147 -6.096 1.00 0.00 C ATOM 88 O ASP A 7 4.396 1.117 -5.541 1.00 0.00 O ATOM 89 CB ASP A 7 6.112 3.526 -6.516 1.00 0.00 C ATOM 90 CG ASP A 7 5.877 3.424 -8.025 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.852 2.312 -8.527 1.00 0.00 O ATOM 92 OD2 ASP A 7 5.727 4.460 -8.653 1.00 0.00 O ATOM 0 H ASP A 7 5.890 3.218 -3.988 1.00 0.00 H new ATOM 0 HA ASP A 7 4.143 4.301 -6.120 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.631 4.455 -6.280 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.752 2.710 -6.181 1.00 0.00 H new ATOM 97 N CYS A 8 3.100 2.166 -6.971 1.00 0.00 N ATOM 98 CA CYS A 8 2.373 0.912 -7.308 1.00 0.00 C ATOM 99 C CYS A 8 2.197 0.803 -8.825 1.00 0.00 C ATOM 100 O CYS A 8 1.094 0.781 -9.331 1.00 0.00 O ATOM 101 CB CYS A 8 1.003 0.944 -6.636 1.00 0.00 C ATOM 102 SG CYS A 8 1.191 1.525 -4.933 1.00 0.00 S ATOM 0 H CYS A 8 2.782 2.998 -7.467 1.00 0.00 H new ATOM 0 HA CYS A 8 2.942 0.052 -6.956 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.330 1.602 -7.186 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.556 -0.050 -6.647 1.00 0.00 H new ATOM 107 N SER A 9 3.277 0.737 -9.555 1.00 0.00 N ATOM 108 CA SER A 9 3.169 0.632 -11.038 1.00 0.00 C ATOM 109 C SER A 9 3.125 -0.842 -11.453 1.00 0.00 C ATOM 110 O SER A 9 3.027 -1.161 -12.621 1.00 0.00 O ATOM 111 CB SER A 9 4.381 1.306 -11.683 1.00 0.00 C ATOM 112 OG SER A 9 3.980 2.545 -12.251 1.00 0.00 O ATOM 0 H SER A 9 4.229 0.751 -9.189 1.00 0.00 H new ATOM 0 HA SER A 9 2.255 1.125 -11.368 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.160 1.469 -10.939 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.805 0.660 -12.452 1.00 0.00 H new ATOM 0 HG SER A 9 4.754 2.981 -12.664 1.00 0.00 H new ATOM 118 N GLU A 10 3.199 -1.743 -10.512 1.00 0.00 N ATOM 119 CA GLU A 10 3.162 -3.191 -10.867 1.00 0.00 C ATOM 120 C GLU A 10 2.094 -3.901 -10.031 1.00 0.00 C ATOM 121 O GLU A 10 2.287 -5.011 -9.576 1.00 0.00 O ATOM 122 CB GLU A 10 4.529 -3.819 -10.584 1.00 0.00 C ATOM 123 CG GLU A 10 5.580 -3.202 -11.508 1.00 0.00 C ATOM 124 CD GLU A 10 6.248 -2.021 -10.802 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.278 -2.026 -9.583 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.718 -1.131 -11.492 1.00 0.00 O ATOM 0 H GLU A 10 3.283 -1.541 -9.516 1.00 0.00 H new ATOM 0 HA GLU A 10 2.922 -3.297 -11.925 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.806 -3.657 -9.542 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.484 -4.897 -10.737 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.327 -3.949 -11.777 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.114 -2.869 -12.435 1.00 0.00 H new ATOM 133 N TYR A 11 0.971 -3.271 -9.823 1.00 0.00 N ATOM 134 CA TYR A 11 -0.101 -3.895 -9.023 1.00 0.00 C ATOM 135 C TYR A 11 -1.364 -4.014 -9.892 1.00 0.00 C ATOM 136 O TYR A 11 -1.478 -3.362 -10.911 1.00 0.00 O ATOM 137 CB TYR A 11 -0.355 -3.019 -7.794 1.00 0.00 C ATOM 138 CG TYR A 11 0.733 -3.289 -6.777 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.568 -4.300 -5.823 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.913 -2.534 -6.801 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.583 -4.555 -4.890 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.925 -2.788 -5.867 1.00 0.00 C ATOM 143 CZ TYR A 11 2.761 -3.798 -4.912 1.00 0.00 C ATOM 144 OH TYR A 11 3.761 -4.048 -3.994 1.00 0.00 O ATOM 0 H TYR A 11 0.755 -2.340 -10.180 1.00 0.00 H new ATOM 0 HA TYR A 11 0.183 -4.894 -8.692 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.358 -1.966 -8.074 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.334 -3.239 -7.368 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.341 -4.883 -5.806 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.042 -1.757 -7.539 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.456 -5.335 -4.154 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.833 -2.204 -5.884 1.00 0.00 H new ATOM 0 HH TYR A 11 3.474 -4.759 -3.383 1.00 0.00 H new ATOM 154 N PRO A 12 -2.257 -4.871 -9.475 1.00 0.00 N ATOM 155 CA PRO A 12 -2.093 -5.648 -8.236 1.00 0.00 C ATOM 156 C PRO A 12 -1.085 -6.785 -8.422 1.00 0.00 C ATOM 157 O PRO A 12 -0.599 -7.035 -9.508 1.00 0.00 O ATOM 158 CB PRO A 12 -3.492 -6.213 -7.977 1.00 0.00 C ATOM 159 CG PRO A 12 -4.213 -6.221 -9.345 1.00 0.00 C ATOM 160 CD PRO A 12 -3.503 -5.166 -10.212 1.00 0.00 C ATOM 0 HA PRO A 12 -1.713 -5.043 -7.413 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.435 -7.219 -7.561 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.032 -5.600 -7.256 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.158 -7.206 -9.808 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.270 -5.982 -9.229 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.294 -5.547 -11.212 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.115 -4.272 -10.333 1.00 0.00 H new ATOM 168 N LYS A 13 -0.776 -7.475 -7.358 1.00 0.00 N ATOM 169 CA LYS A 13 0.191 -8.604 -7.438 1.00 0.00 C ATOM 170 C LYS A 13 -0.523 -9.896 -7.023 1.00 0.00 C ATOM 171 O LYS A 13 -1.352 -9.881 -6.135 1.00 0.00 O ATOM 172 CB LYS A 13 1.358 -8.333 -6.487 1.00 0.00 C ATOM 173 CG LYS A 13 2.663 -8.271 -7.282 1.00 0.00 C ATOM 174 CD LYS A 13 3.826 -7.963 -6.336 1.00 0.00 C ATOM 175 CE LYS A 13 4.350 -9.266 -5.727 1.00 0.00 C ATOM 176 NZ LYS A 13 5.753 -9.496 -6.178 1.00 0.00 N ATOM 0 H LYS A 13 -1.157 -7.302 -6.428 1.00 0.00 H new ATOM 0 HA LYS A 13 0.570 -8.704 -8.455 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.198 -7.394 -5.957 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.416 -9.118 -5.733 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.836 -9.219 -7.791 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.595 -7.503 -8.053 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.624 -7.456 -6.878 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.497 -7.287 -5.547 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.310 -9.213 -4.639 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.718 -10.101 -6.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.110 -10.381 -5.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.777 -9.564 -7.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.351 -8.704 -5.869 1.00 0.00 H new ATOM 190 N PRO A 14 -0.188 -10.977 -7.684 1.00 0.00 N ATOM 191 CA PRO A 14 -0.795 -12.297 -7.411 1.00 0.00 C ATOM 192 C PRO A 14 -0.185 -12.941 -6.163 1.00 0.00 C ATOM 193 O PRO A 14 -0.354 -14.118 -5.913 1.00 0.00 O ATOM 194 CB PRO A 14 -0.458 -13.108 -8.662 1.00 0.00 C ATOM 195 CG PRO A 14 0.774 -12.427 -9.304 1.00 0.00 C ATOM 196 CD PRO A 14 0.812 -10.984 -8.773 1.00 0.00 C ATOM 0 HA PRO A 14 -1.866 -12.236 -7.215 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.239 -14.145 -8.406 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.299 -13.121 -9.355 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.689 -12.959 -9.043 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.698 -12.437 -10.391 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.804 -10.720 -8.406 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.559 -10.265 -9.552 1.00 0.00 H new ATOM 204 N ALA A 15 0.517 -12.178 -5.380 1.00 0.00 N ATOM 205 CA ALA A 15 1.137 -12.738 -4.144 1.00 0.00 C ATOM 206 C ALA A 15 2.101 -11.711 -3.547 1.00 0.00 C ATOM 207 O ALA A 15 2.963 -11.189 -4.226 1.00 0.00 O ATOM 208 CB ALA A 15 1.903 -14.017 -4.491 1.00 0.00 C ATOM 0 H ALA A 15 0.691 -11.186 -5.540 1.00 0.00 H new ATOM 0 HA ALA A 15 0.357 -12.968 -3.418 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.356 -14.426 -3.588 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.216 -14.749 -4.916 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.683 -13.788 -5.217 1.00 0.00 H new ATOM 214 N CYS A 16 1.962 -11.411 -2.284 1.00 0.00 N ATOM 215 CA CYS A 16 2.872 -10.413 -1.653 1.00 0.00 C ATOM 216 C CYS A 16 3.889 -11.125 -0.763 1.00 0.00 C ATOM 217 O CYS A 16 3.677 -12.240 -0.327 1.00 0.00 O ATOM 218 CB CYS A 16 2.062 -9.443 -0.790 1.00 0.00 C ATOM 219 SG CYS A 16 3.178 -8.208 -0.082 1.00 0.00 S ATOM 0 H CYS A 16 1.259 -11.813 -1.663 1.00 0.00 H new ATOM 0 HA CYS A 16 3.389 -9.866 -2.442 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.295 -8.956 -1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.548 -9.985 0.004 1.00 0.00 H new ATOM 224 N THR A 17 4.982 -10.477 -0.470 1.00 0.00 N ATOM 225 CA THR A 17 6.003 -11.099 0.413 1.00 0.00 C ATOM 226 C THR A 17 5.358 -11.351 1.777 1.00 0.00 C ATOM 227 O THR A 17 4.148 -11.352 1.899 1.00 0.00 O ATOM 228 CB THR A 17 7.195 -10.144 0.558 1.00 0.00 C ATOM 229 OG1 THR A 17 6.772 -8.818 0.277 1.00 0.00 O ATOM 230 CG2 THR A 17 8.298 -10.545 -0.423 1.00 0.00 C ATOM 0 H THR A 17 5.211 -9.541 -0.806 1.00 0.00 H new ATOM 0 HA THR A 17 6.359 -12.039 -0.008 1.00 0.00 H new ATOM 0 HB THR A 17 7.581 -10.198 1.576 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.532 -8.206 0.366 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.143 -9.865 -0.318 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.623 -11.563 -0.209 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.915 -10.493 -1.442 1.00 0.00 H new ATOM 238 N LEU A 18 6.131 -11.558 2.808 1.00 0.00 N ATOM 239 CA LEU A 18 5.509 -11.799 4.141 1.00 0.00 C ATOM 240 C LEU A 18 5.942 -10.710 5.122 1.00 0.00 C ATOM 241 O LEU A 18 5.226 -10.394 6.052 1.00 0.00 O ATOM 242 CB LEU A 18 5.918 -13.173 4.701 1.00 0.00 C ATOM 243 CG LEU A 18 6.702 -13.983 3.661 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.505 -15.075 4.370 1.00 0.00 C ATOM 245 CD2 LEU A 18 5.726 -14.629 2.676 1.00 0.00 C ATOM 0 H LEU A 18 7.151 -11.571 2.787 1.00 0.00 H new ATOM 0 HA LEU A 18 4.426 -11.778 4.016 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.527 -13.038 5.595 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.028 -13.726 5.002 1.00 0.00 H new ATOM 0 HG LEU A 18 7.380 -13.323 3.120 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.063 -15.652 3.633 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.200 -14.617 5.074 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.825 -15.735 4.909 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.283 -15.205 1.937 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.049 -15.291 3.216 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.150 -13.853 2.172 1.00 0.00 H new ATOM 257 N GLU A 19 7.101 -10.135 4.930 1.00 0.00 N ATOM 258 CA GLU A 19 7.561 -9.067 5.857 1.00 0.00 C ATOM 259 C GLU A 19 6.382 -8.143 6.152 1.00 0.00 C ATOM 260 O GLU A 19 5.802 -7.543 5.268 1.00 0.00 O ATOM 261 CB GLU A 19 8.712 -8.283 5.219 1.00 0.00 C ATOM 262 CG GLU A 19 8.233 -7.591 3.942 1.00 0.00 C ATOM 263 CD GLU A 19 9.039 -8.098 2.744 1.00 0.00 C ATOM 264 OE1 GLU A 19 10.027 -8.780 2.961 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.655 -7.793 1.626 1.00 0.00 O ATOM 0 H GLU A 19 7.745 -10.361 4.172 1.00 0.00 H new ATOM 0 HA GLU A 19 7.924 -9.505 6.787 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.092 -7.542 5.923 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.538 -8.957 4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.172 -7.787 3.787 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.347 -6.511 4.038 1.00 0.00 H new ATOM 272 N TYR A 20 5.996 -8.064 7.385 1.00 0.00 N ATOM 273 CA TYR A 20 4.823 -7.221 7.741 1.00 0.00 C ATOM 274 C TYR A 20 5.208 -5.751 7.811 1.00 0.00 C ATOM 275 O TYR A 20 6.144 -5.354 8.478 1.00 0.00 O ATOM 276 CB TYR A 20 4.247 -7.658 9.083 1.00 0.00 C ATOM 277 CG TYR A 20 2.948 -6.927 9.333 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.990 -6.836 8.315 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.699 -6.345 10.583 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.784 -6.163 8.546 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.492 -5.672 10.813 1.00 0.00 C ATOM 282 CZ TYR A 20 0.535 -5.581 9.795 1.00 0.00 C ATOM 283 OH TYR A 20 -0.653 -4.917 10.023 1.00 0.00 O ATOM 0 H TYR A 20 6.439 -8.546 8.167 1.00 0.00 H new ATOM 0 HA TYR A 20 4.071 -7.349 6.962 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.078 -8.735 9.085 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.957 -7.445 9.883 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.182 -7.285 7.352 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.437 -6.415 11.368 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.046 -6.093 7.761 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.300 -5.223 11.776 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.665 -4.574 10.941 1.00 0.00 H new ATOM 293 N ARG A 21 4.458 -4.951 7.124 1.00 0.00 N ATOM 294 CA ARG A 21 4.692 -3.483 7.102 1.00 0.00 C ATOM 295 C ARG A 21 3.397 -2.839 6.612 1.00 0.00 C ATOM 296 O ARG A 21 3.282 -2.495 5.456 1.00 0.00 O ATOM 297 CB ARG A 21 5.849 -3.130 6.154 1.00 0.00 C ATOM 298 CG ARG A 21 6.121 -4.281 5.177 1.00 0.00 C ATOM 299 CD ARG A 21 7.538 -4.145 4.617 1.00 0.00 C ATOM 300 NE ARG A 21 7.564 -4.590 3.195 1.00 0.00 N ATOM 301 CZ ARG A 21 8.468 -4.116 2.383 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.695 -4.559 2.442 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.148 -3.195 1.515 1.00 0.00 N ATOM 0 H ARG A 21 3.667 -5.259 6.558 1.00 0.00 H new ATOM 0 HA ARG A 21 4.964 -3.122 8.094 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.607 -2.224 5.598 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.748 -2.918 6.733 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.009 -5.239 5.685 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.394 -4.264 4.365 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.870 -3.109 4.690 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.231 -4.744 5.208 1.00 0.00 H new ATOM 0 HE ARG A 21 6.876 -5.264 2.858 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.946 -5.276 3.123 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.402 -4.188 1.807 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.191 -2.846 1.472 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.855 -2.825 0.880 1.00 0.00 H new ATOM 317 N PRO A 22 2.449 -2.733 7.513 1.00 0.00 N ATOM 318 CA PRO A 22 1.102 -2.194 7.218 1.00 0.00 C ATOM 319 C PRO A 22 1.114 -0.729 6.816 1.00 0.00 C ATOM 320 O PRO A 22 1.617 0.107 7.521 1.00 0.00 O ATOM 321 CB PRO A 22 0.338 -2.385 8.538 1.00 0.00 C ATOM 322 CG PRO A 22 1.404 -2.557 9.638 1.00 0.00 C ATOM 323 CD PRO A 22 2.656 -3.099 8.931 1.00 0.00 C ATOM 0 HA PRO A 22 0.651 -2.704 6.367 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.299 -1.525 8.746 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.312 -3.258 8.487 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.614 -1.607 10.130 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.062 -3.247 10.409 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.566 -2.651 9.331 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.750 -4.178 9.056 1.00 0.00 H new ATOM 331 N LEU A 23 0.531 -0.403 5.692 1.00 0.00 N ATOM 332 CA LEU A 23 0.490 1.018 5.286 1.00 0.00 C ATOM 333 C LEU A 23 -0.951 1.503 5.389 1.00 0.00 C ATOM 334 O LEU A 23 -1.863 0.893 4.864 1.00 0.00 O ATOM 335 CB LEU A 23 1.010 1.138 3.866 1.00 0.00 C ATOM 336 CG LEU A 23 2.421 0.564 3.843 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.448 -0.698 2.992 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.379 1.595 3.266 1.00 0.00 C ATOM 0 H LEU A 23 0.087 -1.058 5.048 1.00 0.00 H new ATOM 0 HA LEU A 23 1.116 1.632 5.933 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.365 0.596 3.175 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.015 2.180 3.547 1.00 0.00 H new ATOM 0 HG LEU A 23 2.728 0.316 4.859 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.459 -1.106 2.978 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.765 -1.436 3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.140 -0.457 1.975 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.389 1.184 3.250 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.073 1.848 2.251 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.363 2.493 3.884 1.00 0.00 H new ATOM 350 N CYS A 24 -1.169 2.581 6.086 1.00 0.00 N ATOM 351 CA CYS A 24 -2.561 3.083 6.246 1.00 0.00 C ATOM 352 C CYS A 24 -2.907 4.019 5.095 1.00 0.00 C ATOM 353 O CYS A 24 -2.275 5.035 4.885 1.00 0.00 O ATOM 354 CB CYS A 24 -2.710 3.798 7.592 1.00 0.00 C ATOM 355 SG CYS A 24 -3.709 2.751 8.672 1.00 0.00 S ATOM 0 H CYS A 24 -0.448 3.134 6.550 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.253 2.241 6.228 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.732 3.981 8.037 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.185 4.770 7.457 1.00 0.00 H new ATOM 360 N GLY A 25 -3.902 3.663 4.337 1.00 0.00 N ATOM 361 CA GLY A 25 -4.301 4.495 3.179 1.00 0.00 C ATOM 362 C GLY A 25 -4.720 5.894 3.647 1.00 0.00 C ATOM 363 O GLY A 25 -4.368 6.336 4.722 1.00 0.00 O ATOM 0 H GLY A 25 -4.461 2.821 4.474 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.472 4.573 2.476 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.126 4.020 2.648 1.00 0.00 H new ATOM 367 N SER A 26 -5.487 6.584 2.840 1.00 0.00 N ATOM 368 CA SER A 26 -5.955 7.949 3.220 1.00 0.00 C ATOM 369 C SER A 26 -7.303 7.831 3.927 1.00 0.00 C ATOM 370 O SER A 26 -7.489 8.329 5.021 1.00 0.00 O ATOM 371 CB SER A 26 -6.100 8.817 1.970 1.00 0.00 C ATOM 372 OG SER A 26 -6.346 7.989 0.840 1.00 0.00 O ATOM 0 H SER A 26 -5.810 6.257 1.929 1.00 0.00 H new ATOM 0 HA SER A 26 -5.228 8.413 3.887 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.918 9.525 2.100 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.194 9.402 1.814 1.00 0.00 H new ATOM 0 HG SER A 26 -5.542 7.467 0.636 1.00 0.00 H new ATOM 378 N ASP A 27 -8.249 7.158 3.321 1.00 0.00 N ATOM 379 CA ASP A 27 -9.576 6.997 3.975 1.00 0.00 C ATOM 380 C ASP A 27 -9.346 6.565 5.421 1.00 0.00 C ATOM 381 O ASP A 27 -10.173 6.794 6.279 1.00 0.00 O ATOM 382 CB ASP A 27 -10.396 5.933 3.239 1.00 0.00 C ATOM 383 CG ASP A 27 -9.495 4.753 2.873 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.566 4.488 3.617 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.751 4.134 1.853 1.00 0.00 O ATOM 0 H ASP A 27 -8.157 6.716 2.406 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.125 7.938 3.946 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.219 5.594 3.868 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.838 6.359 2.338 1.00 0.00 H new ATOM 390 N ASN A 28 -8.208 5.950 5.672 1.00 0.00 N ATOM 391 CA ASN A 28 -7.829 5.483 7.041 1.00 0.00 C ATOM 392 C ASN A 28 -8.020 3.969 7.155 1.00 0.00 C ATOM 393 O ASN A 28 -8.343 3.453 8.207 1.00 0.00 O ATOM 394 CB ASN A 28 -8.629 6.212 8.130 1.00 0.00 C ATOM 395 CG ASN A 28 -9.937 5.470 8.435 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.519 4.858 7.561 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.424 5.501 9.646 1.00 0.00 N ATOM 0 H ASN A 28 -7.508 5.749 4.958 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.776 5.720 7.195 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.030 6.290 9.037 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.850 7.229 7.806 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.293 5.011 9.859 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.935 6.015 10.379 1.00 0.00 H new ATOM 404 N LYS A 29 -7.803 3.251 6.089 1.00 0.00 N ATOM 405 CA LYS A 29 -7.947 1.777 6.146 1.00 0.00 C ATOM 406 C LYS A 29 -6.554 1.158 6.189 1.00 0.00 C ATOM 407 O LYS A 29 -5.687 1.509 5.417 1.00 0.00 O ATOM 408 CB LYS A 29 -8.696 1.290 4.911 1.00 0.00 C ATOM 409 CG LYS A 29 -8.549 -0.223 4.789 1.00 0.00 C ATOM 410 CD LYS A 29 -9.932 -0.863 4.641 1.00 0.00 C ATOM 411 CE LYS A 29 -10.564 -1.042 6.022 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.725 -0.117 6.162 1.00 0.00 N ATOM 0 H LYS A 29 -7.532 3.626 5.180 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.509 1.486 7.034 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.750 1.559 4.983 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.303 1.777 4.019 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.929 -0.470 3.927 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.045 -0.622 5.669 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.569 -0.236 4.017 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.846 -1.828 4.141 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.890 -2.074 6.153 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.828 -0.839 6.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.255 -0.354 7.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.383 0.863 6.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.348 -0.214 5.335 1.00 0.00 H new ATOM 426 N THR A 30 -6.326 0.255 7.091 1.00 0.00 N ATOM 427 CA THR A 30 -4.973 -0.364 7.185 1.00 0.00 C ATOM 428 C THR A 30 -4.813 -1.451 6.126 1.00 0.00 C ATOM 429 O THR A 30 -5.722 -2.206 5.844 1.00 0.00 O ATOM 430 CB THR A 30 -4.779 -0.982 8.570 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.860 0.040 9.552 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.406 -1.664 8.638 1.00 0.00 C ATOM 0 H THR A 30 -7.011 -0.084 7.767 1.00 0.00 H new ATOM 0 HA THR A 30 -4.225 0.412 7.020 1.00 0.00 H new ATOM 0 HB THR A 30 -5.555 -1.724 8.755 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.733 0.914 9.126 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.267 -2.105 9.625 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.350 -2.446 7.880 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.624 -0.927 8.457 1.00 0.00 H new ATOM 440 N TYR A 31 -3.642 -1.552 5.564 1.00 0.00 N ATOM 441 CA TYR A 31 -3.384 -2.602 4.551 1.00 0.00 C ATOM 442 C TYR A 31 -2.247 -3.472 5.071 1.00 0.00 C ATOM 443 O TYR A 31 -1.241 -2.967 5.531 1.00 0.00 O ATOM 444 CB TYR A 31 -3.006 -1.976 3.200 1.00 0.00 C ATOM 445 CG TYR A 31 -4.235 -1.356 2.583 1.00 0.00 C ATOM 446 CD1 TYR A 31 -5.160 -2.161 1.908 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.452 0.022 2.689 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.304 -1.587 1.338 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.595 0.596 2.120 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.520 -0.209 1.444 1.00 0.00 C ATOM 451 OH TYR A 31 -7.648 0.357 0.885 1.00 0.00 O ATOM 0 H TYR A 31 -2.848 -0.945 5.767 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.281 -3.200 4.391 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.233 -1.220 3.339 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.594 -2.736 2.536 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.992 -3.225 1.827 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.738 0.643 3.210 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.018 -2.208 0.817 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.763 1.660 2.202 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.645 1.323 1.050 1.00 0.00 H new ATOM 461 N GLY A 32 -2.417 -4.773 5.039 1.00 0.00 N ATOM 462 CA GLY A 32 -1.364 -5.688 5.569 1.00 0.00 C ATOM 463 C GLY A 32 0.019 -5.102 5.303 1.00 0.00 C ATOM 464 O GLY A 32 0.833 -4.980 6.196 1.00 0.00 O ATOM 0 H GLY A 32 -3.244 -5.239 4.666 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.505 -5.837 6.640 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.450 -6.667 5.097 1.00 0.00 H new ATOM 468 N ASN A 33 0.292 -4.716 4.088 1.00 0.00 N ATOM 469 CA ASN A 33 1.622 -4.120 3.810 1.00 0.00 C ATOM 470 C ASN A 33 1.649 -3.449 2.438 1.00 0.00 C ATOM 471 O ASN A 33 0.630 -3.190 1.831 1.00 0.00 O ATOM 472 CB ASN A 33 2.715 -5.190 3.914 1.00 0.00 C ATOM 473 CG ASN A 33 2.423 -6.347 2.961 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.503 -6.286 2.169 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.181 -7.410 3.010 1.00 0.00 N ATOM 0 H ASN A 33 -0.338 -4.787 3.289 1.00 0.00 H new ATOM 0 HA ASN A 33 1.815 -3.351 4.558 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.685 -4.752 3.677 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.774 -5.560 4.938 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.002 -8.193 2.382 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.952 -7.456 3.676 1.00 0.00 H new ATOM 482 N LYS A 34 2.821 -3.119 1.983 1.00 0.00 N ATOM 483 CA LYS A 34 2.970 -2.403 0.688 1.00 0.00 C ATOM 484 C LYS A 34 2.112 -3.009 -0.413 1.00 0.00 C ATOM 485 O LYS A 34 1.516 -2.293 -1.180 1.00 0.00 O ATOM 486 CB LYS A 34 4.436 -2.447 0.262 1.00 0.00 C ATOM 487 CG LYS A 34 4.776 -3.862 -0.220 1.00 0.00 C ATOM 488 CD LYS A 34 6.253 -3.930 -0.610 1.00 0.00 C ATOM 489 CE LYS A 34 6.370 -4.127 -2.122 1.00 0.00 C ATOM 490 NZ LYS A 34 6.264 -2.806 -2.805 1.00 0.00 N ATOM 0 H LYS A 34 3.699 -3.319 2.462 1.00 0.00 H new ATOM 0 HA LYS A 34 2.636 -1.376 0.837 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.618 -1.725 -0.534 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.079 -2.170 1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.564 -4.586 0.567 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.152 -4.126 -1.073 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.762 -3.014 -0.311 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.741 -4.752 -0.086 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.322 -4.599 -2.365 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.584 -4.795 -2.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.430 -2.802 -3.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.169 -2.054 -2.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.119 -2.639 -3.373 1.00 0.00 H new ATOM 504 N CYS A 35 2.046 -4.297 -0.536 1.00 0.00 N ATOM 505 CA CYS A 35 1.221 -4.863 -1.621 1.00 0.00 C ATOM 506 C CYS A 35 -0.247 -4.573 -1.331 1.00 0.00 C ATOM 507 O CYS A 35 -0.894 -3.828 -2.037 1.00 0.00 O ATOM 508 CB CYS A 35 1.445 -6.367 -1.697 1.00 0.00 C ATOM 509 SG CYS A 35 3.198 -6.734 -1.456 1.00 0.00 S ATOM 0 H CYS A 35 2.522 -4.974 0.060 1.00 0.00 H new ATOM 0 HA CYS A 35 1.501 -4.413 -2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.850 -6.872 -0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.114 -6.745 -2.664 1.00 0.00 H new ATOM 514 N ASN A 36 -0.774 -5.156 -0.294 1.00 0.00 N ATOM 515 CA ASN A 36 -2.203 -4.923 0.052 1.00 0.00 C ATOM 516 C ASN A 36 -2.537 -3.427 -0.053 1.00 0.00 C ATOM 517 O ASN A 36 -3.679 -3.055 -0.232 1.00 0.00 O ATOM 518 CB ASN A 36 -2.465 -5.423 1.473 1.00 0.00 C ATOM 519 CG ASN A 36 -2.409 -6.953 1.478 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.430 -7.610 1.420 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.250 -7.550 1.543 1.00 0.00 N ATOM 0 H ASN A 36 -0.275 -5.787 0.333 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.838 -5.468 -0.647 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.722 -5.016 2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.440 -5.080 1.820 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.201 -8.569 1.545 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.394 -6.998 1.592 1.00 0.00 H new ATOM 528 N PHE A 37 -1.556 -2.562 0.051 1.00 0.00 N ATOM 529 CA PHE A 37 -1.841 -1.098 -0.052 1.00 0.00 C ATOM 530 C PHE A 37 -1.869 -0.681 -1.515 1.00 0.00 C ATOM 531 O PHE A 37 -2.752 0.011 -1.985 1.00 0.00 O ATOM 532 CB PHE A 37 -0.728 -0.306 0.646 1.00 0.00 C ATOM 533 CG PHE A 37 -0.990 1.156 0.474 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.213 1.713 0.826 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.008 1.938 -0.080 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.440 3.084 0.622 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.202 3.305 -0.285 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.429 3.881 0.067 1.00 0.00 C ATOM 0 H PHE A 37 -0.577 -2.806 0.202 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.804 -0.895 0.417 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.693 -0.560 1.705 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.242 -0.567 0.223 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.987 1.094 1.255 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.952 1.491 -0.355 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.389 3.522 0.892 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.580 3.915 -0.713 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.596 4.937 -0.089 1.00 0.00 H new ATOM 548 N CYS A 38 -0.870 -1.089 -2.206 1.00 0.00 N ATOM 549 CA CYS A 38 -0.711 -0.748 -3.648 1.00 0.00 C ATOM 550 C CYS A 38 -1.862 -1.316 -4.477 1.00 0.00 C ATOM 551 O CYS A 38 -2.559 -0.584 -5.144 1.00 0.00 O ATOM 552 CB CYS A 38 0.611 -1.324 -4.152 1.00 0.00 C ATOM 553 SG CYS A 38 1.911 -0.085 -3.951 1.00 0.00 S ATOM 0 H CYS A 38 -0.120 -1.668 -1.829 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.717 0.337 -3.754 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.864 -2.227 -3.597 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.522 -1.609 -5.200 1.00 0.00 H new ATOM 558 N ASN A 39 -2.058 -2.609 -4.463 1.00 0.00 N ATOM 559 CA ASN A 39 -3.167 -3.199 -5.275 1.00 0.00 C ATOM 560 C ASN A 39 -4.395 -2.299 -5.157 1.00 0.00 C ATOM 561 O ASN A 39 -5.171 -2.170 -6.079 1.00 0.00 O ATOM 562 CB ASN A 39 -3.531 -4.612 -4.789 1.00 0.00 C ATOM 563 CG ASN A 39 -2.714 -5.001 -3.560 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.027 -4.591 -2.463 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.673 -5.779 -3.699 1.00 0.00 N ATOM 0 H ASN A 39 -1.504 -3.278 -3.929 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.836 -3.271 -6.311 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.594 -4.655 -4.551 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.354 -5.331 -5.589 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.121 -6.043 -2.883 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.413 -6.122 -4.624 1.00 0.00 H new ATOM 572 N ALA A 40 -4.559 -1.649 -4.038 1.00 0.00 N ATOM 573 CA ALA A 40 -5.718 -0.733 -3.877 1.00 0.00 C ATOM 574 C ALA A 40 -5.471 0.484 -4.763 1.00 0.00 C ATOM 575 O ALA A 40 -6.300 0.878 -5.559 1.00 0.00 O ATOM 576 CB ALA A 40 -5.820 -0.293 -2.414 1.00 0.00 C ATOM 0 H ALA A 40 -3.940 -1.714 -3.230 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.646 -1.230 -4.159 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.670 0.379 -2.295 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.958 -1.169 -1.780 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.905 0.224 -2.125 1.00 0.00 H new ATOM 582 N VAL A 41 -4.313 1.064 -4.632 1.00 0.00 N ATOM 583 CA VAL A 41 -3.953 2.245 -5.458 1.00 0.00 C ATOM 584 C VAL A 41 -4.190 1.939 -6.939 1.00 0.00 C ATOM 585 O VAL A 41 -4.950 2.606 -7.609 1.00 0.00 O ATOM 586 CB VAL A 41 -2.468 2.542 -5.246 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.019 3.666 -6.185 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.239 2.952 -3.791 1.00 0.00 C ATOM 0 H VAL A 41 -3.590 0.764 -3.977 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.565 3.099 -5.167 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.884 1.649 -5.467 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.960 3.871 -6.027 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.179 3.362 -7.219 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.598 4.566 -5.978 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.181 3.165 -3.635 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.825 3.843 -3.568 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.547 2.141 -3.132 1.00 0.00 H new ATOM 598 N VAL A 42 -3.522 0.948 -7.455 1.00 0.00 N ATOM 599 CA VAL A 42 -3.662 0.598 -8.889 1.00 0.00 C ATOM 600 C VAL A 42 -5.097 0.165 -9.230 1.00 0.00 C ATOM 601 O VAL A 42 -5.501 0.212 -10.377 1.00 0.00 O ATOM 602 CB VAL A 42 -2.685 -0.538 -9.189 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.825 -1.639 -8.137 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.981 -1.108 -10.567 1.00 0.00 C ATOM 0 H VAL A 42 -2.875 0.357 -6.933 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.440 1.474 -9.499 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.666 -0.151 -9.165 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.125 -2.445 -8.358 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.607 -1.230 -7.151 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.843 -2.028 -8.151 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.285 -1.919 -10.783 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.002 -1.490 -10.591 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.869 -0.325 -11.317 1.00 0.00 H new ATOM 614 N GLU A 43 -5.878 -0.254 -8.269 1.00 0.00 N ATOM 615 CA GLU A 43 -7.274 -0.674 -8.585 1.00 0.00 C ATOM 616 C GLU A 43 -8.210 0.522 -8.426 1.00 0.00 C ATOM 617 O GLU A 43 -9.358 0.480 -8.821 1.00 0.00 O ATOM 618 CB GLU A 43 -7.708 -1.797 -7.642 1.00 0.00 C ATOM 619 CG GLU A 43 -8.576 -2.791 -8.407 1.00 0.00 C ATOM 620 CD GLU A 43 -9.390 -3.624 -7.417 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.013 -3.035 -6.549 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.376 -4.838 -7.541 1.00 0.00 O ATOM 0 H GLU A 43 -5.612 -0.323 -7.287 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.317 -1.038 -9.612 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.833 -2.301 -7.232 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.263 -1.385 -6.799 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.243 -2.260 -9.087 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.950 -3.442 -9.018 1.00 0.00 H new ATOM 629 N SER A 44 -7.733 1.586 -7.845 1.00 0.00 N ATOM 630 CA SER A 44 -8.605 2.775 -7.656 1.00 0.00 C ATOM 631 C SER A 44 -8.202 3.878 -8.637 1.00 0.00 C ATOM 632 O SER A 44 -8.487 5.041 -8.430 1.00 0.00 O ATOM 633 CB SER A 44 -8.457 3.287 -6.223 1.00 0.00 C ATOM 634 OG SER A 44 -8.890 4.639 -6.159 1.00 0.00 O ATOM 0 H SER A 44 -6.780 1.683 -7.494 1.00 0.00 H new ATOM 0 HA SER A 44 -9.642 2.495 -7.841 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.046 2.672 -5.543 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.418 3.211 -5.903 1.00 0.00 H new ATOM 0 HG SER A 44 -9.406 4.856 -6.963 1.00 0.00 H new ATOM 640 N ASN A 45 -7.525 3.527 -9.697 1.00 0.00 N ATOM 641 CA ASN A 45 -7.088 4.560 -10.679 1.00 0.00 C ATOM 642 C ASN A 45 -5.895 5.322 -10.101 1.00 0.00 C ATOM 643 O ASN A 45 -5.373 6.240 -10.703 1.00 0.00 O ATOM 644 CB ASN A 45 -8.231 5.540 -10.952 1.00 0.00 C ATOM 645 CG ASN A 45 -8.266 5.882 -12.443 1.00 0.00 C ATOM 646 OD1 ASN A 45 -7.369 5.525 -13.181 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.270 6.564 -12.919 1.00 0.00 N ATOM 0 H ASN A 45 -7.256 2.570 -9.925 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.805 4.075 -11.613 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.181 5.101 -10.646 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.095 6.447 -10.363 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.303 6.798 -13.911 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.023 6.863 -12.299 1.00 0.00 H new ATOM 654 N GLY A 46 -5.466 4.943 -8.931 1.00 0.00 N ATOM 655 CA GLY A 46 -4.314 5.621 -8.280 1.00 0.00 C ATOM 656 C GLY A 46 -4.788 6.901 -7.599 1.00 0.00 C ATOM 657 O GLY A 46 -4.003 7.765 -7.262 1.00 0.00 O ATOM 0 H GLY A 46 -5.872 4.179 -8.390 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.855 4.957 -7.548 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.550 5.854 -9.022 1.00 0.00 H new ATOM 661 N THR A 47 -6.065 7.024 -7.377 1.00 0.00 N ATOM 662 CA THR A 47 -6.588 8.238 -6.698 1.00 0.00 C ATOM 663 C THR A 47 -6.457 8.048 -5.189 1.00 0.00 C ATOM 664 O THR A 47 -6.590 8.978 -4.419 1.00 0.00 O ATOM 665 CB THR A 47 -8.060 8.437 -7.064 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.511 9.680 -6.542 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.896 7.301 -6.472 1.00 0.00 C ATOM 0 H THR A 47 -6.770 6.334 -7.637 1.00 0.00 H new ATOM 0 HA THR A 47 -6.022 9.114 -7.014 1.00 0.00 H new ATOM 0 HB THR A 47 -8.167 8.435 -8.149 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.974 9.920 -5.758 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.944 7.446 -6.734 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.550 6.348 -6.872 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.791 7.299 -5.387 1.00 0.00 H new ATOM 675 N LEU A 48 -6.192 6.843 -4.761 1.00 0.00 N ATOM 676 CA LEU A 48 -6.045 6.577 -3.320 1.00 0.00 C ATOM 677 C LEU A 48 -4.638 6.973 -2.884 1.00 0.00 C ATOM 678 O LEU A 48 -3.681 6.835 -3.618 1.00 0.00 O ATOM 679 CB LEU A 48 -6.269 5.075 -3.090 1.00 0.00 C ATOM 680 CG LEU A 48 -5.539 4.589 -1.835 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.392 4.892 -0.606 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.303 3.083 -1.953 1.00 0.00 C ATOM 0 H LEU A 48 -6.072 6.029 -5.363 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.768 7.151 -2.740 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.336 4.875 -2.993 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.918 4.516 -3.957 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.581 5.099 -1.735 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.875 4.547 0.290 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.561 5.967 -0.536 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.350 4.379 -0.692 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.783 2.725 -1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.261 2.571 -2.044 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.696 2.878 -2.835 1.00 0.00 H new ATOM 694 N THR A 49 -4.512 7.432 -1.680 1.00 0.00 N ATOM 695 CA THR A 49 -3.176 7.805 -1.158 1.00 0.00 C ATOM 696 C THR A 49 -3.153 7.471 0.320 1.00 0.00 C ATOM 697 O THR A 49 -4.172 7.341 0.953 1.00 0.00 O ATOM 698 CB THR A 49 -2.897 9.300 -1.356 1.00 0.00 C ATOM 699 OG1 THR A 49 -2.543 9.892 -0.111 1.00 0.00 O ATOM 700 CG2 THR A 49 -4.135 9.990 -1.913 1.00 0.00 C ATOM 0 H THR A 49 -5.284 7.567 -1.027 1.00 0.00 H new ATOM 0 HA THR A 49 -2.406 7.255 -1.698 1.00 0.00 H new ATOM 0 HB THR A 49 -2.073 9.417 -2.060 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.364 10.847 -0.242 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.929 11.051 -2.051 1.00 0.00 H new ATOM 0 HG22 THR A 49 -4.400 9.544 -2.872 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.964 9.869 -1.216 1.00 0.00 H new ATOM 708 N LEU A 50 -2.005 7.310 0.864 1.00 0.00 N ATOM 709 CA LEU A 50 -1.915 6.959 2.299 1.00 0.00 C ATOM 710 C LEU A 50 -1.490 8.188 3.112 1.00 0.00 C ATOM 711 O LEU A 50 -1.041 9.179 2.573 1.00 0.00 O ATOM 712 CB LEU A 50 -0.936 5.782 2.422 1.00 0.00 C ATOM 713 CG LEU A 50 0.179 6.051 3.424 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.718 4.710 3.880 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.298 6.854 2.758 1.00 0.00 C ATOM 0 H LEU A 50 -1.111 7.405 0.381 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.879 6.652 2.705 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.483 4.889 2.724 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.499 5.574 1.445 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.200 6.624 4.270 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.521 4.866 4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.082 4.136 4.347 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.104 4.162 3.021 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.091 7.042 3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.700 6.289 1.917 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.901 7.804 2.400 1.00 0.00 H new ATOM 727 N SER A 51 -1.642 8.127 4.410 1.00 0.00 N ATOM 728 CA SER A 51 -1.264 9.279 5.264 1.00 0.00 C ATOM 729 C SER A 51 0.012 8.924 6.006 1.00 0.00 C ATOM 730 O SER A 51 0.822 9.771 6.327 1.00 0.00 O ATOM 731 CB SER A 51 -2.364 9.538 6.299 1.00 0.00 C ATOM 732 OG SER A 51 -2.522 10.937 6.488 1.00 0.00 O ATOM 0 H SER A 51 -2.014 7.321 4.912 1.00 0.00 H new ATOM 0 HA SER A 51 -1.125 10.165 4.645 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.303 9.098 5.964 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.107 9.060 7.244 1.00 0.00 H new ATOM 0 HG SER A 51 -3.227 11.100 7.149 1.00 0.00 H new ATOM 738 N HIS A 52 0.177 7.670 6.304 1.00 0.00 N ATOM 739 CA HIS A 52 1.379 7.243 7.054 1.00 0.00 C ATOM 740 C HIS A 52 1.570 5.738 6.922 1.00 0.00 C ATOM 741 O HIS A 52 0.653 5.002 6.615 1.00 0.00 O ATOM 742 CB HIS A 52 1.163 7.566 8.525 1.00 0.00 C ATOM 743 CG HIS A 52 0.002 6.747 9.023 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.058 6.042 10.214 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.247 6.492 8.495 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.117 5.405 10.363 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.948 5.648 9.350 1.00 0.00 N ATOM 0 H HIS A 52 -0.472 6.922 6.059 1.00 0.00 H new ATOM 0 HA HIS A 52 2.255 7.758 6.660 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.061 7.340 9.099 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.961 8.629 8.655 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.847 6.012 10.860 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.622 6.887 7.562 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.358 4.772 11.204 1.00 0.00 H new ATOM 755 N PHE A 53 2.755 5.278 7.180 1.00 0.00 N ATOM 756 CA PHE A 53 3.026 3.818 7.105 1.00 0.00 C ATOM 757 C PHE A 53 2.459 3.144 8.361 1.00 0.00 C ATOM 758 O PHE A 53 1.770 3.761 9.149 1.00 0.00 O ATOM 759 CB PHE A 53 4.537 3.587 7.039 1.00 0.00 C ATOM 760 CG PHE A 53 5.043 3.935 5.660 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.769 5.192 5.109 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.790 3.000 4.933 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.238 5.515 3.832 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.261 3.323 3.656 1.00 0.00 C ATOM 765 CZ PHE A 53 5.986 4.580 3.104 1.00 0.00 C ATOM 0 H PHE A 53 3.556 5.853 7.442 1.00 0.00 H new ATOM 0 HA PHE A 53 2.557 3.396 6.216 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.041 4.198 7.787 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.766 2.547 7.270 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.195 5.914 5.671 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.002 2.030 5.358 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.024 6.484 3.407 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.837 2.602 3.095 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.350 4.829 2.118 1.00 0.00 H new ATOM 775 N GLY A 54 2.748 1.887 8.552 1.00 0.00 N ATOM 776 CA GLY A 54 2.236 1.166 9.752 1.00 0.00 C ATOM 777 C GLY A 54 0.708 1.083 9.719 1.00 0.00 C ATOM 778 O GLY A 54 0.072 1.356 8.720 1.00 0.00 O ATOM 0 H GLY A 54 3.321 1.324 7.924 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.659 0.162 9.788 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.558 1.681 10.657 1.00 0.00 H new ATOM 782 N LYS A 55 0.126 0.723 10.827 1.00 0.00 N ATOM 783 CA LYS A 55 -1.331 0.620 10.936 1.00 0.00 C ATOM 784 C LYS A 55 -1.860 1.972 11.399 1.00 0.00 C ATOM 785 O LYS A 55 -1.114 2.834 11.815 1.00 0.00 O ATOM 786 CB LYS A 55 -1.610 -0.499 11.952 1.00 0.00 C ATOM 787 CG LYS A 55 -2.837 -0.235 12.810 1.00 0.00 C ATOM 788 CD LYS A 55 -4.049 -0.959 12.223 1.00 0.00 C ATOM 789 CE LYS A 55 -4.061 -2.408 12.712 1.00 0.00 C ATOM 790 NZ LYS A 55 -4.927 -2.521 13.919 1.00 0.00 N ATOM 0 H LYS A 55 0.629 0.491 11.684 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.824 0.377 9.995 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.743 -1.440 11.419 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.741 -0.619 12.599 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.658 -0.575 13.830 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.032 0.836 12.861 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.968 -0.455 12.523 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.011 -0.931 11.134 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.430 -3.065 11.924 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.047 -2.731 12.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.934 -3.507 14.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.556 -1.906 14.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.896 -2.229 13.679 1.00 0.00 H new ATOM 804 N CYS A 56 -3.135 2.155 11.323 1.00 0.00 N ATOM 805 CA CYS A 56 -3.742 3.448 11.740 1.00 0.00 C ATOM 806 C CYS A 56 -3.771 3.536 13.266 1.00 0.00 C ATOM 807 O CYS A 56 -4.810 3.886 13.801 1.00 0.00 O ATOM 808 CB CYS A 56 -5.166 3.538 11.193 1.00 0.00 C ATOM 809 SG CYS A 56 -5.103 3.992 9.443 1.00 0.00 S ATOM 810 OXT CYS A 56 -2.754 3.250 13.877 1.00 0.00 O ATOM 0 H CYS A 56 -3.799 1.458 10.986 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.147 4.272 11.346 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.676 2.583 11.315 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.737 4.278 11.753 1.00 0.00 H new