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= -4.94! C(o=-16!,f=-35!) USER MOD Set 1.2: A 36 ASN : amide:sc= -10.7! C(o=-16!,f=-23!) USER MOD Set 2.1: A 11 TYR OH : rot 40:sc= -0.958! USER MOD Set 2.2: A 34 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.537) 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 164:sc= 0.555 USER MOD Single : A 20 TYR OH : rot 120:sc= -0.0723 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.25 X(o=-1.2,f=-1.4) USER MOD Single : A 29 LYS NZ :NH3+ -148:sc= -0.0225 (180deg=-0.3) USER MOD Single : A 30 THR OG1 : rot -15:sc= 0.804 USER MOD Single : A 31 TYR OH : rot 165:sc= -0.974! USER MOD Single : A 39 ASN : amide:sc= -0.454 K(o=-0.45,f=-3.4!) USER MOD Single : A 44 SER OG : rot 120:sc= -0.794 USER MOD Single : A 45 ASN : amide:sc= -0.252 K(o=-0.25,f=-3.1!) USER MOD Single : A 47 THR OG1 : rot -42:sc= 0.221 USER MOD Single : A 49 THR OG1 : rot -59:sc= 0.631 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -8.38! C(o=-8.4!,f=-9.3!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.948 5.857 -1.182 1.00 0.00 N ATOM 70 CA VAL A 6 5.242 4.446 -1.555 1.00 0.00 C ATOM 71 C VAL A 6 5.164 4.298 -3.079 1.00 0.00 C ATOM 72 O VAL A 6 4.645 5.153 -3.768 1.00 0.00 O ATOM 73 CB VAL A 6 4.228 3.511 -0.880 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.924 3.473 -1.682 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.816 2.099 -0.802 1.00 0.00 C ATOM 0 HA VAL A 6 6.244 4.179 -1.220 1.00 0.00 H new ATOM 0 HB VAL A 6 4.016 3.882 0.123 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.215 2.806 -1.192 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.501 4.476 -1.737 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.127 3.110 -2.689 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.099 1.432 -0.323 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.031 1.738 -1.808 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.737 2.120 -0.219 1.00 0.00 H new ATOM 85 N ASP A 7 5.677 3.222 -3.610 1.00 0.00 N ATOM 86 CA ASP A 7 5.631 3.026 -5.088 1.00 0.00 C ATOM 87 C ASP A 7 4.748 1.820 -5.419 1.00 0.00 C ATOM 88 O ASP A 7 4.873 0.767 -4.826 1.00 0.00 O ATOM 89 CB ASP A 7 7.047 2.781 -5.615 1.00 0.00 C ATOM 90 CG ASP A 7 7.012 2.665 -7.140 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.725 3.660 -7.784 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.275 1.582 -7.638 1.00 0.00 O ATOM 0 H ASP A 7 6.126 2.471 -3.086 1.00 0.00 H new ATOM 0 HA ASP A 7 5.217 3.918 -5.558 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.704 3.598 -5.317 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.456 1.869 -5.180 1.00 0.00 H new ATOM 97 N CYS A 8 3.855 1.966 -6.361 1.00 0.00 N ATOM 98 CA CYS A 8 2.964 0.829 -6.727 1.00 0.00 C ATOM 99 C CYS A 8 2.971 0.640 -8.247 1.00 0.00 C ATOM 100 O CYS A 8 1.936 0.620 -8.882 1.00 0.00 O ATOM 101 CB CYS A 8 1.539 1.128 -6.260 1.00 0.00 C ATOM 102 SG CYS A 8 1.521 1.338 -4.461 1.00 0.00 S ATOM 0 H CYS A 8 3.705 2.824 -6.892 1.00 0.00 H new ATOM 0 HA CYS A 8 3.323 -0.081 -6.246 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.168 2.031 -6.745 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.873 0.315 -6.548 1.00 0.00 H new ATOM 107 N SER A 9 4.128 0.504 -8.835 1.00 0.00 N ATOM 108 CA SER A 9 4.193 0.316 -10.313 1.00 0.00 C ATOM 109 C SER A 9 4.146 -1.176 -10.650 1.00 0.00 C ATOM 110 O SER A 9 3.893 -1.561 -11.774 1.00 0.00 O ATOM 111 CB SER A 9 5.491 0.921 -10.848 1.00 0.00 C ATOM 112 OG SER A 9 5.214 2.187 -11.429 1.00 0.00 O ATOM 0 H SER A 9 5.029 0.515 -8.358 1.00 0.00 H new ATOM 0 HA SER A 9 3.341 0.814 -10.776 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.215 1.029 -10.041 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.937 0.258 -11.589 1.00 0.00 H new ATOM 0 HG SER A 9 6.045 2.579 -11.772 1.00 0.00 H new ATOM 118 N GLU A 10 4.388 -2.019 -9.685 1.00 0.00 N ATOM 119 CA GLU A 10 4.356 -3.486 -9.949 1.00 0.00 C ATOM 120 C GLU A 10 3.043 -4.063 -9.418 1.00 0.00 C ATOM 121 O GLU A 10 2.997 -5.153 -8.884 1.00 0.00 O ATOM 122 CB GLU A 10 5.536 -4.155 -9.243 1.00 0.00 C ATOM 123 CG GLU A 10 6.801 -3.327 -9.475 1.00 0.00 C ATOM 124 CD GLU A 10 7.286 -2.751 -8.143 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.492 -2.700 -7.219 1.00 0.00 O ATOM 126 OE2 GLU A 10 8.443 -2.369 -8.071 1.00 0.00 O ATOM 0 H GLU A 10 4.607 -1.756 -8.724 1.00 0.00 H new ATOM 0 HA GLU A 10 4.427 -3.670 -11.021 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.334 -4.240 -8.175 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.675 -5.167 -9.623 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.579 -3.948 -9.919 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.596 -2.520 -10.179 1.00 0.00 H new ATOM 133 N TYR A 11 1.976 -3.326 -9.554 1.00 0.00 N ATOM 134 CA TYR A 11 0.664 -3.796 -9.061 1.00 0.00 C ATOM 135 C TYR A 11 -0.349 -3.731 -10.215 1.00 0.00 C ATOM 136 O TYR A 11 -0.115 -3.066 -11.204 1.00 0.00 O ATOM 137 CB TYR A 11 0.256 -2.883 -7.900 1.00 0.00 C ATOM 138 CG TYR A 11 1.229 -3.115 -6.768 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.068 -4.216 -5.916 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.307 -2.243 -6.587 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.989 -4.441 -4.883 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.224 -2.466 -5.554 1.00 0.00 C ATOM 143 CZ TYR A 11 3.064 -3.564 -4.701 1.00 0.00 C ATOM 144 OH TYR A 11 3.971 -3.785 -3.685 1.00 0.00 O ATOM 0 H TYR A 11 1.964 -2.405 -9.993 1.00 0.00 H new ATOM 0 HA TYR A 11 0.705 -4.827 -8.709 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.273 -1.838 -8.211 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.762 -3.103 -7.580 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.236 -4.890 -6.055 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.432 -1.396 -7.245 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.869 -5.291 -4.228 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.055 -1.791 -5.415 1.00 0.00 H new ATOM 0 HH TYR A 11 4.157 -4.745 -3.615 1.00 0.00 H new ATOM 154 N PRO A 12 -1.425 -4.453 -10.064 1.00 0.00 N ATOM 155 CA PRO A 12 -1.696 -5.252 -8.865 1.00 0.00 C ATOM 156 C PRO A 12 -1.052 -6.639 -8.972 1.00 0.00 C ATOM 157 O PRO A 12 -0.840 -7.159 -10.049 1.00 0.00 O ATOM 158 CB PRO A 12 -3.224 -5.363 -8.857 1.00 0.00 C ATOM 159 CG PRO A 12 -3.689 -5.127 -10.320 1.00 0.00 C ATOM 160 CD PRO A 12 -2.481 -4.548 -11.085 1.00 0.00 C ATOM 0 HA PRO A 12 -1.292 -4.807 -7.956 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.540 -6.344 -8.503 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.663 -4.625 -8.186 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.023 -6.060 -10.774 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.533 -4.437 -10.351 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.182 -5.196 -11.909 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.710 -3.573 -11.514 1.00 0.00 H new ATOM 168 N LYS A 13 -0.751 -7.242 -7.854 1.00 0.00 N ATOM 169 CA LYS A 13 -0.132 -8.598 -7.870 1.00 0.00 C ATOM 170 C LYS A 13 -1.114 -9.591 -7.233 1.00 0.00 C ATOM 171 O LYS A 13 -1.778 -9.262 -6.270 1.00 0.00 O ATOM 172 CB LYS A 13 1.176 -8.569 -7.073 1.00 0.00 C ATOM 173 CG LYS A 13 1.805 -7.175 -7.166 1.00 0.00 C ATOM 174 CD LYS A 13 3.275 -7.241 -6.745 1.00 0.00 C ATOM 175 CE LYS A 13 4.022 -8.242 -7.630 1.00 0.00 C ATOM 176 NZ LYS A 13 4.527 -9.366 -6.792 1.00 0.00 N ATOM 0 H LYS A 13 -0.908 -6.851 -6.925 1.00 0.00 H new ATOM 0 HA LYS A 13 0.086 -8.903 -8.894 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.984 -8.823 -6.031 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.867 -9.317 -7.462 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.726 -6.797 -8.185 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.264 -6.478 -6.525 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.732 -6.255 -6.829 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.351 -7.539 -5.699 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.359 -8.623 -8.407 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.853 -7.749 -8.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.035 -10.046 -7.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.174 -8.995 -6.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.726 -9.842 -6.331 1.00 0.00 H new ATOM 190 N PRO A 14 -1.193 -10.772 -7.799 1.00 0.00 N ATOM 191 CA PRO A 14 -2.108 -11.828 -7.314 1.00 0.00 C ATOM 192 C PRO A 14 -1.536 -12.530 -6.079 1.00 0.00 C ATOM 193 O PRO A 14 -1.992 -13.582 -5.680 1.00 0.00 O ATOM 194 CB PRO A 14 -2.198 -12.791 -8.498 1.00 0.00 C ATOM 195 CG PRO A 14 -0.927 -12.559 -9.347 1.00 0.00 C ATOM 196 CD PRO A 14 -0.392 -11.165 -8.980 1.00 0.00 C ATOM 0 HA PRO A 14 -3.079 -11.439 -7.006 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.253 -13.824 -8.155 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.097 -12.602 -9.085 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.180 -13.326 -9.141 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.158 -12.616 -10.411 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.673 -11.195 -8.748 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.520 -10.460 -9.801 1.00 0.00 H new ATOM 204 N ALA A 15 -0.541 -11.952 -5.475 1.00 0.00 N ATOM 205 CA ALA A 15 0.071 -12.572 -4.266 1.00 0.00 C ATOM 206 C ALA A 15 1.383 -11.853 -3.952 1.00 0.00 C ATOM 207 O ALA A 15 2.177 -11.587 -4.832 1.00 0.00 O ATOM 208 CB ALA A 15 0.347 -14.054 -4.532 1.00 0.00 C ATOM 0 H ALA A 15 -0.120 -11.070 -5.767 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.610 -12.483 -3.420 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.795 -14.505 -3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.589 -14.562 -4.765 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.032 -14.151 -5.374 1.00 0.00 H new ATOM 214 N CYS A 16 1.623 -11.527 -2.710 1.00 0.00 N ATOM 215 CA CYS A 16 2.889 -10.819 -2.374 1.00 0.00 C ATOM 216 C CYS A 16 3.560 -11.458 -1.162 1.00 0.00 C ATOM 217 O CYS A 16 2.967 -12.239 -0.444 1.00 0.00 O ATOM 218 CB CYS A 16 2.600 -9.346 -2.096 1.00 0.00 C ATOM 219 SG CYS A 16 3.454 -8.370 -3.357 1.00 0.00 S ATOM 0 H CYS A 16 1.004 -11.718 -1.922 1.00 0.00 H new ATOM 0 HA CYS A 16 3.567 -10.899 -3.223 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.527 -9.155 -2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.946 -9.070 -1.100 1.00 0.00 H new ATOM 224 N THR A 17 4.805 -11.133 -0.938 1.00 0.00 N ATOM 225 CA THR A 17 5.540 -11.714 0.217 1.00 0.00 C ATOM 226 C THR A 17 4.760 -11.443 1.503 1.00 0.00 C ATOM 227 O THR A 17 3.599 -11.084 1.470 1.00 0.00 O ATOM 228 CB THR A 17 6.928 -11.075 0.303 1.00 0.00 C ATOM 229 OG1 THR A 17 6.926 -9.847 -0.412 1.00 0.00 O ATOM 230 CG2 THR A 17 7.961 -12.021 -0.311 1.00 0.00 C ATOM 0 H THR A 17 5.346 -10.485 -1.511 1.00 0.00 H new ATOM 0 HA THR A 17 5.647 -12.791 0.085 1.00 0.00 H new ATOM 0 HB THR A 17 7.181 -10.888 1.347 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.708 -9.316 -0.153 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.950 -11.568 -0.251 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.960 -12.964 0.235 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.710 -12.206 -1.355 1.00 0.00 H new ATOM 238 N LEU A 18 5.379 -11.613 2.639 1.00 0.00 N ATOM 239 CA LEU A 18 4.647 -11.364 3.910 1.00 0.00 C ATOM 240 C LEU A 18 5.379 -10.313 4.746 1.00 0.00 C ATOM 241 O LEU A 18 4.971 -9.998 5.846 1.00 0.00 O ATOM 242 CB LEU A 18 4.519 -12.668 4.708 1.00 0.00 C ATOM 243 CG LEU A 18 5.881 -13.360 4.818 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.717 -12.677 5.902 1.00 0.00 C ATOM 245 CD2 LEU A 18 5.672 -14.830 5.189 1.00 0.00 C ATOM 0 H LEU A 18 6.349 -11.910 2.741 1.00 0.00 H new ATOM 0 HA LEU A 18 3.650 -10.993 3.671 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.130 -12.456 5.704 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.805 -13.332 4.221 1.00 0.00 H new ATOM 0 HG LEU A 18 6.402 -13.292 3.863 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.686 -13.170 5.979 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.863 -11.629 5.642 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.198 -12.745 6.858 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.639 -15.326 5.268 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.152 -14.894 6.145 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.076 -15.319 4.418 1.00 0.00 H new ATOM 257 N GLU A 19 6.444 -9.747 4.235 1.00 0.00 N ATOM 258 CA GLU A 19 7.159 -8.705 5.015 1.00 0.00 C ATOM 259 C GLU A 19 6.113 -7.726 5.536 1.00 0.00 C ATOM 260 O GLU A 19 5.379 -7.118 4.783 1.00 0.00 O ATOM 261 CB GLU A 19 8.175 -7.981 4.124 1.00 0.00 C ATOM 262 CG GLU A 19 7.455 -7.276 2.972 1.00 0.00 C ATOM 263 CD GLU A 19 7.990 -7.800 1.638 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.193 -8.997 1.534 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.188 -6.993 0.745 1.00 0.00 O ATOM 0 H GLU A 19 6.842 -9.962 3.321 1.00 0.00 H new ATOM 0 HA GLU A 19 7.707 -9.153 5.844 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.734 -7.254 4.713 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.898 -8.695 3.729 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.381 -7.451 3.039 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.607 -6.199 3.039 1.00 0.00 H new ATOM 272 N TYR A 20 5.997 -7.609 6.819 1.00 0.00 N ATOM 273 CA TYR A 20 4.949 -6.712 7.376 1.00 0.00 C ATOM 274 C TYR A 20 5.374 -5.251 7.330 1.00 0.00 C ATOM 275 O TYR A 20 6.414 -4.853 7.817 1.00 0.00 O ATOM 276 CB TYR A 20 4.627 -7.101 8.811 1.00 0.00 C ATOM 277 CG TYR A 20 3.255 -6.582 9.174 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.175 -6.781 8.301 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.059 -5.904 10.384 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.902 -6.302 8.639 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.786 -5.427 10.721 1.00 0.00 C ATOM 282 CZ TYR A 20 0.709 -5.625 9.849 1.00 0.00 C ATOM 283 OH TYR A 20 -0.543 -5.154 10.184 1.00 0.00 O ATOM 0 H TYR A 20 6.576 -8.090 7.508 1.00 0.00 H new ATOM 0 HA TYR A 20 4.060 -6.828 6.756 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.659 -8.185 8.922 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.375 -6.689 9.488 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.325 -7.304 7.368 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.889 -5.749 11.057 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.071 -6.455 7.967 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.635 -4.906 11.655 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.836 -5.570 11.021 1.00 0.00 H new ATOM 293 N ARG A 21 4.526 -4.467 6.752 1.00 0.00 N ATOM 294 CA ARG A 21 4.750 -3.001 6.632 1.00 0.00 C ATOM 295 C ARG A 21 3.383 -2.386 6.340 1.00 0.00 C ATOM 296 O ARG A 21 3.084 -2.043 5.214 1.00 0.00 O ATOM 297 CB ARG A 21 5.717 -2.707 5.481 1.00 0.00 C ATOM 298 CG ARG A 21 5.534 -3.748 4.376 1.00 0.00 C ATOM 299 CD ARG A 21 6.710 -3.669 3.399 1.00 0.00 C ATOM 300 NE ARG A 21 7.028 -2.240 3.113 1.00 0.00 N ATOM 301 CZ ARG A 21 8.253 -1.808 3.242 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.944 -2.112 4.307 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.789 -1.071 2.305 1.00 0.00 N ATOM 0 H ARG A 21 3.650 -4.789 6.340 1.00 0.00 H new ATOM 0 HA ARG A 21 5.187 -2.589 7.541 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.535 -1.708 5.086 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.745 -2.724 5.843 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.474 -4.747 4.809 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.597 -3.572 3.848 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.582 -4.168 3.822 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.463 -4.189 2.474 1.00 0.00 H new ATOM 0 HE ARG A 21 6.290 -1.602 2.817 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.527 -2.687 5.039 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.901 -1.774 4.407 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.250 -0.833 1.472 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.746 -0.734 2.406 1.00 0.00 H new ATOM 317 N PRO A 22 2.571 -2.316 7.360 1.00 0.00 N ATOM 318 CA PRO A 22 1.190 -1.827 7.237 1.00 0.00 C ATOM 319 C PRO A 22 1.111 -0.368 6.828 1.00 0.00 C ATOM 320 O PRO A 22 1.574 0.508 7.521 1.00 0.00 O ATOM 321 CB PRO A 22 0.583 -2.068 8.624 1.00 0.00 C ATOM 322 CG PRO A 22 1.776 -2.201 9.597 1.00 0.00 C ATOM 323 CD PRO A 22 2.967 -2.671 8.740 1.00 0.00 C ATOM 0 HA PRO A 22 0.649 -2.346 6.446 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.066 -1.242 8.914 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.028 -2.971 8.631 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.994 -1.249 10.081 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.557 -2.918 10.388 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.891 -2.172 9.032 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.137 -3.743 8.844 1.00 0.00 H new ATOM 331 N LEU A 23 0.505 -0.102 5.699 1.00 0.00 N ATOM 332 CA LEU A 23 0.379 1.308 5.258 1.00 0.00 C ATOM 333 C LEU A 23 -1.097 1.697 5.294 1.00 0.00 C ATOM 334 O LEU A 23 -1.943 1.004 4.762 1.00 0.00 O ATOM 335 CB LEU A 23 0.916 1.457 3.840 1.00 0.00 C ATOM 336 CG LEU A 23 2.147 0.572 3.653 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.175 0.070 2.220 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.408 1.389 3.933 1.00 0.00 C ATOM 0 H LEU A 23 0.098 -0.797 5.073 1.00 0.00 H new ATOM 0 HA LEU A 23 0.953 1.957 5.919 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.146 1.181 3.120 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.174 2.498 3.647 1.00 0.00 H new ATOM 0 HG LEU A 23 2.106 -0.273 4.341 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.050 -0.564 2.073 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.272 -0.506 2.019 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.223 0.919 1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.287 0.758 3.800 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.457 2.231 3.242 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.380 1.761 4.957 1.00 0.00 H new ATOM 350 N CYS A 24 -1.419 2.789 5.926 1.00 0.00 N ATOM 351 CA CYS A 24 -2.848 3.199 5.996 1.00 0.00 C ATOM 352 C CYS A 24 -3.191 4.066 4.790 1.00 0.00 C ATOM 353 O CYS A 24 -2.710 5.172 4.642 1.00 0.00 O ATOM 354 CB CYS A 24 -3.102 3.952 7.302 1.00 0.00 C ATOM 355 SG CYS A 24 -4.024 2.857 8.402 1.00 0.00 S ATOM 0 H CYS A 24 -0.761 3.412 6.394 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.487 2.316 5.978 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.159 4.249 7.761 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.666 4.866 7.113 1.00 0.00 H new ATOM 360 N GLY A 25 -4.016 3.552 3.918 1.00 0.00 N ATOM 361 CA GLY A 25 -4.397 4.309 2.700 1.00 0.00 C ATOM 362 C GLY A 25 -4.953 5.682 3.085 1.00 0.00 C ATOM 363 O GLY A 25 -4.881 6.093 4.227 1.00 0.00 O ATOM 0 H GLY A 25 -4.444 2.630 4.002 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.530 4.429 2.051 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.144 3.751 2.135 1.00 0.00 H new ATOM 367 N SER A 26 -5.525 6.392 2.142 1.00 0.00 N ATOM 368 CA SER A 26 -6.103 7.731 2.465 1.00 0.00 C ATOM 369 C SER A 26 -7.424 7.541 3.211 1.00 0.00 C ATOM 370 O SER A 26 -7.772 8.309 4.086 1.00 0.00 O ATOM 371 CB SER A 26 -6.363 8.521 1.180 1.00 0.00 C ATOM 372 OG SER A 26 -7.326 9.535 1.441 1.00 0.00 O ATOM 0 H SER A 26 -5.615 6.103 1.168 1.00 0.00 H new ATOM 0 HA SER A 26 -5.396 8.282 3.085 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.436 8.967 0.819 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.722 7.855 0.396 1.00 0.00 H new ATOM 0 HG SER A 26 -7.495 10.045 0.621 1.00 0.00 H new ATOM 378 N ASP A 27 -8.163 6.517 2.873 1.00 0.00 N ATOM 379 CA ASP A 27 -9.458 6.271 3.566 1.00 0.00 C ATOM 380 C ASP A 27 -9.185 5.858 5.015 1.00 0.00 C ATOM 381 O ASP A 27 -10.093 5.722 5.810 1.00 0.00 O ATOM 382 CB ASP A 27 -10.220 5.156 2.846 1.00 0.00 C ATOM 383 CG ASP A 27 -9.268 3.994 2.553 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.276 3.879 3.251 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.549 3.241 1.635 1.00 0.00 O ATOM 0 H ASP A 27 -7.924 5.842 2.147 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.058 7.181 3.555 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.051 4.813 3.462 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.647 5.534 1.917 1.00 0.00 H new ATOM 390 N ASN A 28 -7.936 5.660 5.359 1.00 0.00 N ATOM 391 CA ASN A 28 -7.577 5.261 6.751 1.00 0.00 C ATOM 392 C ASN A 28 -7.717 3.744 6.912 1.00 0.00 C ATOM 393 O ASN A 28 -8.002 3.248 7.983 1.00 0.00 O ATOM 394 CB ASN A 28 -8.492 5.970 7.755 1.00 0.00 C ATOM 395 CG ASN A 28 -7.687 6.359 8.996 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.937 5.864 10.077 1.00 0.00 O ATOM 397 ND2 ASN A 28 -6.723 7.233 8.887 1.00 0.00 N ATOM 0 H ASN A 28 -7.143 5.760 4.726 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.544 5.550 6.943 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.929 6.858 7.300 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.318 5.316 8.035 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.181 7.499 9.709 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.512 7.649 7.980 1.00 0.00 H new ATOM 404 N LYS A 29 -7.503 3.004 5.860 1.00 0.00 N ATOM 405 CA LYS A 29 -7.609 1.527 5.954 1.00 0.00 C ATOM 406 C LYS A 29 -6.202 0.947 6.098 1.00 0.00 C ATOM 407 O LYS A 29 -5.276 1.375 5.439 1.00 0.00 O ATOM 408 CB LYS A 29 -8.264 0.984 4.683 1.00 0.00 C ATOM 409 CG LYS A 29 -8.053 -0.525 4.610 1.00 0.00 C ATOM 410 CD LYS A 29 -9.392 -1.221 4.352 1.00 0.00 C ATOM 411 CE LYS A 29 -10.291 -1.069 5.580 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.502 -0.281 5.213 1.00 0.00 N ATOM 0 H LYS A 29 -7.258 3.363 4.937 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.215 1.246 6.815 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.329 1.214 4.683 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.834 1.465 3.805 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.348 -0.765 3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.618 -0.887 5.542 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.877 -0.787 3.477 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.229 -2.277 4.136 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.582 -2.050 5.955 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.748 -0.569 6.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.817 0.274 6.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.273 0.361 4.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.262 -0.928 4.921 1.00 0.00 H new ATOM 426 N THR A 30 -6.027 -0.018 6.956 1.00 0.00 N ATOM 427 CA THR A 30 -4.669 -0.605 7.134 1.00 0.00 C ATOM 428 C THR A 30 -4.433 -1.693 6.089 1.00 0.00 C ATOM 429 O THR A 30 -5.271 -2.541 5.856 1.00 0.00 O ATOM 430 CB THR A 30 -4.544 -1.215 8.534 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.701 -0.195 9.510 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.163 -1.865 8.688 1.00 0.00 C ATOM 0 H THR A 30 -6.759 -0.424 7.538 1.00 0.00 H new ATOM 0 HA THR A 30 -3.926 0.183 7.013 1.00 0.00 H new ATOM 0 HB THR A 30 -5.317 -1.971 8.672 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.609 0.683 9.084 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.074 -2.299 9.684 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.044 -2.648 7.939 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.388 -1.111 8.551 1.00 0.00 H new ATOM 440 N TYR A 31 -3.282 -1.691 5.480 1.00 0.00 N ATOM 441 CA TYR A 31 -2.960 -2.733 4.477 1.00 0.00 C ATOM 442 C TYR A 31 -1.822 -3.565 5.063 1.00 0.00 C ATOM 443 O TYR A 31 -0.985 -3.041 5.762 1.00 0.00 O ATOM 444 CB TYR A 31 -2.580 -2.081 3.142 1.00 0.00 C ATOM 445 CG TYR A 31 -3.831 -1.963 2.307 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.471 -3.116 1.838 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.361 -0.701 2.013 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.638 -3.009 1.073 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.530 -0.592 1.250 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.167 -1.747 0.778 1.00 0.00 C ATOM 451 OH TYR A 31 -7.319 -1.641 0.025 1.00 0.00 O ATOM 0 H TYR A 31 -2.545 -1.004 5.638 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.815 -3.376 4.267 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.140 -1.098 3.310 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -1.832 -2.681 2.624 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.064 -4.090 2.067 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.868 0.189 2.375 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.130 -3.899 0.711 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.940 0.382 1.026 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.684 -0.735 0.111 1.00 0.00 H new ATOM 461 N GLY A 32 -1.818 -4.860 4.846 1.00 0.00 N ATOM 462 CA GLY A 32 -0.770 -5.717 5.480 1.00 0.00 C ATOM 463 C GLY A 32 0.640 -5.250 5.136 1.00 0.00 C ATOM 464 O GLY A 32 1.522 -5.274 5.971 1.00 0.00 O ATOM 0 H GLY A 32 -2.491 -5.356 4.261 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.900 -5.707 6.562 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.899 -6.749 5.153 1.00 0.00 H new ATOM 468 N ASN A 33 0.879 -4.830 3.933 1.00 0.00 N ATOM 469 CA ASN A 33 2.251 -4.377 3.591 1.00 0.00 C ATOM 470 C ASN A 33 2.204 -3.493 2.351 1.00 0.00 C ATOM 471 O ASN A 33 1.163 -3.004 1.968 1.00 0.00 O ATOM 472 CB ASN A 33 3.160 -5.588 3.345 1.00 0.00 C ATOM 473 CG ASN A 33 2.539 -6.498 2.292 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.367 -6.405 2.011 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.281 -7.388 1.697 1.00 0.00 N ATOM 0 H ASN A 33 0.195 -4.780 3.178 1.00 0.00 H new ATOM 0 HA ASN A 33 2.656 -3.802 4.423 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.144 -5.254 3.015 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.306 -6.139 4.274 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.873 -8.005 0.995 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.270 -7.468 1.933 1.00 0.00 H new ATOM 482 N LYS A 34 3.322 -3.266 1.731 1.00 0.00 N ATOM 483 CA LYS A 34 3.333 -2.396 0.531 1.00 0.00 C ATOM 484 C LYS A 34 2.470 -3.002 -0.568 1.00 0.00 C ATOM 485 O LYS A 34 1.920 -2.296 -1.385 1.00 0.00 O ATOM 486 CB LYS A 34 4.768 -2.244 0.028 1.00 0.00 C ATOM 487 CG LYS A 34 5.215 -3.556 -0.626 1.00 0.00 C ATOM 488 CD LYS A 34 6.685 -3.449 -1.032 1.00 0.00 C ATOM 489 CE LYS A 34 6.779 -3.151 -2.530 1.00 0.00 C ATOM 490 NZ LYS A 34 6.592 -1.691 -2.760 1.00 0.00 N ATOM 0 H LYS A 34 4.229 -3.645 2.003 1.00 0.00 H new ATOM 0 HA LYS A 34 2.930 -1.419 0.797 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.829 -1.426 -0.690 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.431 -1.992 0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.078 -4.386 0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.600 -3.767 -1.501 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.175 -2.660 -0.462 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.206 -4.378 -0.802 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.748 -3.469 -2.915 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.020 -3.715 -3.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.965 -1.437 -3.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.579 -1.460 -2.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.101 -1.156 -2.028 1.00 0.00 H new ATOM 504 N CYS A 35 2.345 -4.294 -0.610 1.00 0.00 N ATOM 505 CA CYS A 35 1.516 -4.901 -1.663 1.00 0.00 C ATOM 506 C CYS A 35 0.047 -4.734 -1.297 1.00 0.00 C ATOM 507 O CYS A 35 -0.718 -4.159 -2.032 1.00 0.00 O ATOM 508 CB CYS A 35 1.874 -6.373 -1.791 1.00 0.00 C ATOM 509 SG CYS A 35 3.479 -6.508 -2.603 1.00 0.00 S ATOM 0 H CYS A 35 2.781 -4.949 0.039 1.00 0.00 H new ATOM 0 HA CYS A 35 1.698 -4.412 -2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.908 -6.841 -0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.113 -6.898 -2.368 1.00 0.00 H new ATOM 514 N ASN A 36 -0.357 -5.212 -0.160 1.00 0.00 N ATOM 515 CA ASN A 36 -1.782 -5.044 0.230 1.00 0.00 C ATOM 516 C ASN A 36 -2.175 -3.578 0.019 1.00 0.00 C ATOM 517 O ASN A 36 -3.279 -3.274 -0.390 1.00 0.00 O ATOM 518 CB ASN A 36 -1.966 -5.425 1.704 1.00 0.00 C ATOM 519 CG ASN A 36 -1.150 -6.683 2.014 1.00 0.00 C ATOM 520 OD1 ASN A 36 -0.827 -6.948 3.149 1.00 0.00 O ATOM 521 ND2 ASN A 36 -0.804 -7.471 1.039 1.00 0.00 N ATOM 0 H ASN A 36 0.229 -5.707 0.512 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.414 -5.690 -0.379 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.645 -4.604 2.345 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.021 -5.602 1.916 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.260 -8.312 1.232 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.076 -7.248 0.082 1.00 0.00 H new ATOM 528 N PHE A 37 -1.275 -2.667 0.288 1.00 0.00 N ATOM 529 CA PHE A 37 -1.593 -1.219 0.108 1.00 0.00 C ATOM 530 C PHE A 37 -1.754 -0.895 -1.370 1.00 0.00 C ATOM 531 O PHE A 37 -2.754 -0.365 -1.815 1.00 0.00 O ATOM 532 CB PHE A 37 -0.453 -0.360 0.670 1.00 0.00 C ATOM 533 CG PHE A 37 -0.755 1.078 0.390 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.026 1.585 0.629 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.237 1.885 -0.144 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.311 2.925 0.337 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.034 3.228 -0.438 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.313 3.748 -0.196 1.00 0.00 C ATOM 0 H PHE A 37 -0.333 -2.864 0.625 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.521 -1.004 0.637 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.350 -0.523 1.743 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.495 -0.643 0.212 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.794 0.946 1.040 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.219 1.479 -0.334 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.298 3.322 0.523 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.739 3.860 -0.849 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.528 4.782 -0.421 1.00 0.00 H new ATOM 548 N CYS A 38 -0.748 -1.189 -2.107 1.00 0.00 N ATOM 549 CA CYS A 38 -0.753 -0.904 -3.568 1.00 0.00 C ATOM 550 C CYS A 38 -2.005 -1.499 -4.222 1.00 0.00 C ATOM 551 O CYS A 38 -2.763 -0.794 -4.843 1.00 0.00 O ATOM 552 CB CYS A 38 0.502 -1.502 -4.204 1.00 0.00 C ATOM 553 SG CYS A 38 1.938 -0.502 -3.740 1.00 0.00 S ATOM 0 H CYS A 38 0.106 -1.627 -1.762 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.761 0.175 -3.722 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.638 -2.531 -3.872 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.397 -1.529 -5.289 1.00 0.00 H new ATOM 558 N ASN A 39 -2.232 -2.782 -4.088 1.00 0.00 N ATOM 559 CA ASN A 39 -3.438 -3.403 -4.699 1.00 0.00 C ATOM 560 C ASN A 39 -4.626 -2.453 -4.559 1.00 0.00 C ATOM 561 O ASN A 39 -5.517 -2.424 -5.386 1.00 0.00 O ATOM 562 CB ASN A 39 -3.726 -4.713 -3.974 1.00 0.00 C ATOM 563 CG ASN A 39 -3.071 -5.864 -4.732 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.093 -5.901 -5.946 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.484 -6.813 -4.063 1.00 0.00 N ATOM 0 H ASN A 39 -1.628 -3.426 -3.578 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.269 -3.598 -5.758 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.343 -4.669 -2.954 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.802 -4.874 -3.904 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.042 -7.588 -4.558 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.465 -6.782 -3.044 1.00 0.00 H new ATOM 572 N ALA A 40 -4.630 -1.652 -3.532 1.00 0.00 N ATOM 573 CA ALA A 40 -5.734 -0.675 -3.358 1.00 0.00 C ATOM 574 C ALA A 40 -5.508 0.461 -4.356 1.00 0.00 C ATOM 575 O ALA A 40 -6.382 0.820 -5.117 1.00 0.00 O ATOM 576 CB ALA A 40 -5.714 -0.122 -1.930 1.00 0.00 C ATOM 0 H ALA A 40 -3.914 -1.633 -2.805 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.699 -1.151 -3.531 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.526 0.595 -1.806 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.841 -0.940 -1.221 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.761 0.374 -1.745 1.00 0.00 H new ATOM 582 N VAL A 41 -4.323 1.012 -4.366 1.00 0.00 N ATOM 583 CA VAL A 41 -3.999 2.110 -5.325 1.00 0.00 C ATOM 584 C VAL A 41 -4.355 1.667 -6.748 1.00 0.00 C ATOM 585 O VAL A 41 -5.070 2.337 -7.463 1.00 0.00 O ATOM 586 CB VAL A 41 -2.497 2.398 -5.254 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.120 3.473 -6.280 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.140 2.876 -3.845 1.00 0.00 C ATOM 0 H VAL A 41 -3.559 0.746 -3.745 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.567 3.004 -5.068 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.943 1.487 -5.481 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.050 3.672 -6.222 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.371 3.124 -7.282 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.671 4.389 -6.066 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.071 3.082 -3.791 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.697 3.785 -3.617 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.397 2.102 -3.122 1.00 0.00 H new ATOM 598 N VAL A 42 -3.843 0.542 -7.162 1.00 0.00 N ATOM 599 CA VAL A 42 -4.119 0.028 -8.530 1.00 0.00 C ATOM 600 C VAL A 42 -5.622 -0.192 -8.724 1.00 0.00 C ATOM 601 O VAL A 42 -6.149 -0.013 -9.804 1.00 0.00 O ATOM 602 CB VAL A 42 -3.385 -1.305 -8.707 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.885 -1.090 -8.519 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.873 -2.302 -7.657 1.00 0.00 C ATOM 0 H VAL A 42 -3.234 -0.052 -6.599 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.775 0.754 -9.266 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.583 -1.692 -9.706 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.363 -2.038 -8.645 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.524 -0.376 -9.259 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.696 -0.702 -7.518 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.350 -3.250 -7.784 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.673 -1.908 -6.661 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.945 -2.460 -7.776 1.00 0.00 H new ATOM 614 N GLU A 43 -6.316 -0.583 -7.692 1.00 0.00 N ATOM 615 CA GLU A 43 -7.780 -0.817 -7.828 1.00 0.00 C ATOM 616 C GLU A 43 -8.539 0.463 -7.480 1.00 0.00 C ATOM 617 O GLU A 43 -9.751 0.514 -7.548 1.00 0.00 O ATOM 618 CB GLU A 43 -8.215 -1.935 -6.878 1.00 0.00 C ATOM 619 CG GLU A 43 -9.236 -2.826 -7.582 1.00 0.00 C ATOM 620 CD GLU A 43 -9.706 -3.921 -6.624 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.040 -4.131 -5.623 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.725 -4.531 -6.907 1.00 0.00 O ATOM 0 H GLU A 43 -5.933 -0.750 -6.762 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.001 -1.106 -8.855 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.351 -2.524 -6.572 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.649 -1.510 -5.973 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.086 -2.230 -7.915 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.792 -3.273 -8.472 1.00 0.00 H new ATOM 629 N SER A 44 -7.839 1.492 -7.092 1.00 0.00 N ATOM 630 CA SER A 44 -8.529 2.758 -6.725 1.00 0.00 C ATOM 631 C SER A 44 -8.322 3.804 -7.824 1.00 0.00 C ATOM 632 O SER A 44 -8.917 4.863 -7.800 1.00 0.00 O ATOM 633 CB SER A 44 -7.957 3.283 -5.407 1.00 0.00 C ATOM 634 OG SER A 44 -8.484 4.577 -5.148 1.00 0.00 O ATOM 0 H SER A 44 -6.822 1.511 -7.014 1.00 0.00 H new ATOM 0 HA SER A 44 -9.596 2.566 -6.612 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.210 2.605 -4.592 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.869 3.325 -5.461 1.00 0.00 H new ATOM 0 HG SER A 44 -8.976 4.566 -4.300 1.00 0.00 H new ATOM 640 N ASN A 45 -7.480 3.517 -8.782 1.00 0.00 N ATOM 641 CA ASN A 45 -7.226 4.492 -9.882 1.00 0.00 C ATOM 642 C ASN A 45 -6.238 5.554 -9.392 1.00 0.00 C ATOM 643 O ASN A 45 -6.270 6.694 -9.812 1.00 0.00 O ATOM 644 CB ASN A 45 -8.535 5.166 -10.298 1.00 0.00 C ATOM 645 CG ASN A 45 -8.617 5.223 -11.824 1.00 0.00 C ATOM 646 OD1 ASN A 45 -7.665 4.901 -12.508 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.723 5.618 -12.391 1.00 0.00 N ATOM 0 H ASN A 45 -6.955 2.645 -8.849 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.810 3.966 -10.741 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.385 4.612 -9.898 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.586 6.172 -9.883 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.789 5.657 -13.408 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.522 5.888 -11.817 1.00 0.00 H new ATOM 654 N GLY A 46 -5.364 5.181 -8.498 1.00 0.00 N ATOM 655 CA GLY A 46 -4.365 6.148 -7.960 1.00 0.00 C ATOM 656 C GLY A 46 -5.077 7.368 -7.381 1.00 0.00 C ATOM 657 O GLY A 46 -4.557 8.467 -7.380 1.00 0.00 O ATOM 0 H GLY A 46 -5.299 4.239 -8.113 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.762 5.669 -7.189 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.683 6.457 -8.752 1.00 0.00 H new ATOM 661 N THR A 47 -6.251 7.167 -6.852 1.00 0.00 N ATOM 662 CA THR A 47 -6.998 8.288 -6.225 1.00 0.00 C ATOM 663 C THR A 47 -7.107 7.998 -4.724 1.00 0.00 C ATOM 664 O THR A 47 -7.804 8.674 -3.992 1.00 0.00 O ATOM 665 CB THR A 47 -8.398 8.385 -6.842 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.000 9.614 -6.459 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.259 7.219 -6.350 1.00 0.00 C ATOM 0 H THR A 47 -6.728 6.266 -6.828 1.00 0.00 H new ATOM 0 HA THR A 47 -6.481 9.233 -6.391 1.00 0.00 H new ATOM 0 HB THR A 47 -8.318 8.341 -7.928 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.812 9.790 -5.513 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.254 7.290 -6.790 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.798 6.276 -6.645 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.339 7.259 -5.264 1.00 0.00 H new ATOM 675 N LEU A 48 -6.418 6.980 -4.269 1.00 0.00 N ATOM 676 CA LEU A 48 -6.454 6.602 -2.841 1.00 0.00 C ATOM 677 C LEU A 48 -5.352 7.350 -2.093 1.00 0.00 C ATOM 678 O LEU A 48 -5.609 8.232 -1.300 1.00 0.00 O ATOM 679 CB LEU A 48 -6.235 5.080 -2.782 1.00 0.00 C ATOM 680 CG LEU A 48 -5.563 4.645 -1.479 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.603 4.601 -0.373 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.961 3.252 -1.679 1.00 0.00 C ATOM 0 H LEU A 48 -5.822 6.389 -4.848 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.403 6.862 -2.372 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.194 4.572 -2.882 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.621 4.770 -3.627 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.777 5.349 -1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.130 4.291 0.559 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.041 5.591 -0.246 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.385 3.889 -0.637 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.478 2.929 -0.757 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.751 2.548 -1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.225 3.286 -2.482 1.00 0.00 H new ATOM 694 N THR A 49 -4.133 6.978 -2.330 1.00 0.00 N ATOM 695 CA THR A 49 -2.991 7.617 -1.638 1.00 0.00 C ATOM 696 C THR A 49 -3.146 7.400 -0.152 1.00 0.00 C ATOM 697 O THR A 49 -4.230 7.386 0.370 1.00 0.00 O ATOM 698 CB THR A 49 -2.951 9.103 -1.934 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.903 9.783 -1.128 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.262 9.317 -3.399 1.00 0.00 C ATOM 0 H THR A 49 -3.875 6.243 -2.988 1.00 0.00 H new ATOM 0 HA THR A 49 -2.060 7.172 -1.991 1.00 0.00 H new ATOM 0 HB THR A 49 -1.961 9.499 -1.708 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.798 9.425 -1.306 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.236 10.383 -3.624 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.521 8.799 -4.008 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.254 8.923 -3.622 1.00 0.00 H new ATOM 708 N LEU A 50 -2.069 7.204 0.523 1.00 0.00 N ATOM 709 CA LEU A 50 -2.149 6.955 1.983 1.00 0.00 C ATOM 710 C LEU A 50 -1.766 8.221 2.758 1.00 0.00 C ATOM 711 O LEU A 50 -1.319 9.197 2.192 1.00 0.00 O ATOM 712 CB LEU A 50 -1.247 5.753 2.299 1.00 0.00 C ATOM 713 CG LEU A 50 -0.097 6.094 3.247 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.299 4.812 3.947 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.098 6.629 2.453 1.00 0.00 C ATOM 0 H LEU A 50 -1.127 7.204 0.132 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.165 6.714 2.294 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.851 4.961 2.741 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.837 5.360 1.368 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.404 6.857 3.963 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.120 5.012 4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.554 4.423 4.503 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.616 4.077 3.208 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.912 6.869 3.138 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.432 5.872 1.744 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.802 7.528 1.912 1.00 0.00 H new ATOM 727 N SER A 51 -1.946 8.209 4.053 1.00 0.00 N ATOM 728 CA SER A 51 -1.602 9.402 4.863 1.00 0.00 C ATOM 729 C SER A 51 -0.353 9.092 5.672 1.00 0.00 C ATOM 730 O SER A 51 0.429 9.963 5.994 1.00 0.00 O ATOM 731 CB SER A 51 -2.740 9.717 5.841 1.00 0.00 C ATOM 732 OG SER A 51 -2.915 11.127 5.943 1.00 0.00 O ATOM 0 H SER A 51 -2.318 7.419 4.581 1.00 0.00 H new ATOM 0 HA SER A 51 -1.440 10.253 4.202 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.664 9.251 5.499 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.515 9.298 6.822 1.00 0.00 H new ATOM 0 HG SER A 51 -3.644 11.322 6.568 1.00 0.00 H new ATOM 738 N HIS A 52 -0.177 7.851 6.027 1.00 0.00 N ATOM 739 CA HIS A 52 1.004 7.483 6.844 1.00 0.00 C ATOM 740 C HIS A 52 1.247 5.981 6.779 1.00 0.00 C ATOM 741 O HIS A 52 0.356 5.201 6.512 1.00 0.00 O ATOM 742 CB HIS A 52 0.716 7.845 8.293 1.00 0.00 C ATOM 743 CG HIS A 52 -0.464 7.031 8.757 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.440 6.305 9.937 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.701 6.793 8.195 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.620 5.670 10.046 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.427 5.937 9.017 1.00 0.00 N ATOM 0 H HIS A 52 -0.800 7.080 5.786 1.00 0.00 H new ATOM 0 HA HIS A 52 1.878 8.012 6.464 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.587 7.641 8.916 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.502 8.910 8.383 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.332 6.260 10.602 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.052 7.207 7.261 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.883 5.021 10.868 1.00 0.00 H new ATOM 755 N PHE A 53 2.448 5.575 7.059 1.00 0.00 N ATOM 756 CA PHE A 53 2.767 4.123 7.059 1.00 0.00 C ATOM 757 C PHE A 53 2.191 3.498 8.334 1.00 0.00 C ATOM 758 O PHE A 53 1.359 4.085 8.998 1.00 0.00 O ATOM 759 CB PHE A 53 4.287 3.940 7.031 1.00 0.00 C ATOM 760 CG PHE A 53 4.799 4.243 5.646 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.551 5.492 5.068 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.523 3.275 4.942 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.026 5.774 3.784 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.000 3.557 3.656 1.00 0.00 C ATOM 765 CZ PHE A 53 5.752 4.807 3.077 1.00 0.00 C ATOM 0 H PHE A 53 3.229 6.189 7.290 1.00 0.00 H new ATOM 0 HA PHE A 53 2.334 3.639 6.183 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.758 4.601 7.758 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.547 2.920 7.312 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.993 6.238 5.613 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.714 2.311 5.390 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.833 6.738 3.337 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.559 2.810 3.111 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.120 5.026 2.086 1.00 0.00 H new ATOM 775 N GLY A 54 2.616 2.316 8.682 1.00 0.00 N ATOM 776 CA GLY A 54 2.084 1.667 9.909 1.00 0.00 C ATOM 777 C GLY A 54 0.569 1.479 9.779 1.00 0.00 C ATOM 778 O GLY A 54 -0.010 1.686 8.732 1.00 0.00 O ATOM 0 H GLY A 54 3.309 1.772 8.168 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.568 0.702 10.061 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.311 2.278 10.783 1.00 0.00 H new ATOM 782 N LYS A 55 -0.074 1.118 10.852 1.00 0.00 N ATOM 783 CA LYS A 55 -1.553 0.941 10.827 1.00 0.00 C ATOM 784 C LYS A 55 -2.212 2.254 11.242 1.00 0.00 C ATOM 785 O LYS A 55 -1.560 3.162 11.715 1.00 0.00 O ATOM 786 CB LYS A 55 -1.965 -0.174 11.797 1.00 0.00 C ATOM 787 CG LYS A 55 -0.785 -1.123 12.025 1.00 0.00 C ATOM 788 CD LYS A 55 -1.301 -2.554 12.186 1.00 0.00 C ATOM 789 CE LYS A 55 -0.367 -3.329 13.118 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.031 -3.521 14.437 1.00 0.00 N ATOM 0 H LYS A 55 0.365 0.936 11.754 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.872 0.666 9.822 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.286 0.256 12.745 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.814 -0.725 11.393 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.093 -1.068 11.185 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.231 -0.823 12.914 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.312 -2.544 12.593 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.353 -3.045 11.214 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.118 -4.296 12.680 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.570 -2.786 13.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.397 -4.048 15.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.247 -2.594 14.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.913 -4.056 14.307 1.00 0.00 H new ATOM 804 N CYS A 56 -3.497 2.364 11.063 1.00 0.00 N ATOM 805 CA CYS A 56 -4.203 3.623 11.430 1.00 0.00 C ATOM 806 C CYS A 56 -4.267 3.750 12.954 1.00 0.00 C ATOM 807 O CYS A 56 -4.026 2.757 13.621 1.00 0.00 O ATOM 808 CB CYS A 56 -5.620 3.593 10.856 1.00 0.00 C ATOM 809 SG CYS A 56 -5.551 3.987 9.090 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.558 4.837 13.426 1.00 0.00 O ATOM 0 H CYS A 56 -4.093 1.632 10.676 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.663 4.477 11.022 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.065 2.609 11.005 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.252 4.312 11.377 1.00 0.00 H new