USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=15 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 20 TYR OH : rot 80:sc= -3.33! USER MOD Set 1.2: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 17 THR OG1 : rot 151:sc= -3.07! USER MOD Set 2.2: A 33 ASN : amide:sc= -2.19! C(o=-5.3!,f=-17!) USER MOD Set 3.1: A 26 SER OG : rot -161:sc= 2.09 USER MOD Set 3.2: A 49 THR OG1 : rot 22:sc= 1.47! USER MOD Set 4.1: A 11 TYR OH : rot -30:sc= 0.911 USER MOD Set 4.2: A 34 LYS NZ :NH3+ -167:sc= -2.13! (180deg=-4.35!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.225) USER MOD Single : A 28 ASN : amide:sc= -4.87! C(o=-4.9!,f=-7.7!) USER MOD Single : A 29 LYS NZ :NH3+ -106:sc= -2.03 (180deg=-4.97!) USER MOD Single : A 30 THR OG1 : rot -29:sc= 1.12 USER MOD Single : A 31 TYR OH : rot 88:sc= -8.63! USER MOD Single : A 36 ASN : amide:sc= -10.1! C(o=-10!,f=-22!) USER MOD Single : A 39 ASN : amide:sc= -2.13! C(o=-2.1!,f=-7.7!) USER MOD Single : A 44 SER OG : rot -56:sc= -0.0723 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 47 THR OG1 : rot -40:sc= 0.322 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -11.4! C(o=-11!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 6.260 4.471 -1.533 1.00 0.00 N ATOM 70 CA VAL A 6 5.817 3.184 -2.148 1.00 0.00 C ATOM 71 C VAL A 6 5.581 3.363 -3.650 1.00 0.00 C ATOM 72 O VAL A 6 5.177 4.412 -4.111 1.00 0.00 O ATOM 73 CB VAL A 6 4.511 2.718 -1.498 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.186 1.306 -1.988 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.663 2.700 0.024 1.00 0.00 C ATOM 0 HA VAL A 6 6.599 2.442 -1.988 1.00 0.00 H new ATOM 0 HB VAL A 6 3.708 3.403 -1.770 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.257 0.967 -1.530 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.074 1.314 -3.072 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.995 0.630 -1.712 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.730 2.368 0.479 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.466 2.017 0.301 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.902 3.703 0.378 1.00 0.00 H new ATOM 85 N ASP A 7 5.815 2.327 -4.412 1.00 0.00 N ATOM 86 CA ASP A 7 5.589 2.399 -5.883 1.00 0.00 C ATOM 87 C ASP A 7 4.548 1.342 -6.258 1.00 0.00 C ATOM 88 O ASP A 7 4.712 0.172 -5.974 1.00 0.00 O ATOM 89 CB ASP A 7 6.899 2.114 -6.621 1.00 0.00 C ATOM 90 CG ASP A 7 6.756 2.526 -8.087 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.649 2.465 -8.593 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.757 2.898 -8.678 1.00 0.00 O ATOM 0 H ASP A 7 6.156 1.427 -4.074 1.00 0.00 H new ATOM 0 HA ASP A 7 5.238 3.392 -6.162 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.718 2.663 -6.156 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.145 1.054 -6.552 1.00 0.00 H new ATOM 97 N CYS A 8 3.466 1.740 -6.869 1.00 0.00 N ATOM 98 CA CYS A 8 2.415 0.747 -7.224 1.00 0.00 C ATOM 99 C CYS A 8 2.087 0.819 -8.715 1.00 0.00 C ATOM 100 O CYS A 8 0.939 0.767 -9.109 1.00 0.00 O ATOM 101 CB CYS A 8 1.157 1.049 -6.410 1.00 0.00 C ATOM 102 SG CYS A 8 1.620 1.351 -4.687 1.00 0.00 S ATOM 0 H CYS A 8 3.265 2.704 -7.136 1.00 0.00 H new ATOM 0 HA CYS A 8 2.780 -0.255 -6.999 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.645 1.920 -6.819 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.461 0.212 -6.471 1.00 0.00 H new ATOM 107 N SER A 9 3.081 0.927 -9.550 1.00 0.00 N ATOM 108 CA SER A 9 2.814 0.992 -11.013 1.00 0.00 C ATOM 109 C SER A 9 2.830 -0.422 -11.602 1.00 0.00 C ATOM 110 O SER A 9 2.840 -0.598 -12.804 1.00 0.00 O ATOM 111 CB SER A 9 3.896 1.832 -11.693 1.00 0.00 C ATOM 112 OG SER A 9 3.283 2.774 -12.561 1.00 0.00 O ATOM 0 H SER A 9 4.065 0.973 -9.284 1.00 0.00 H new ATOM 0 HA SER A 9 1.837 1.446 -11.180 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.496 2.348 -10.944 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.572 1.188 -12.256 1.00 0.00 H new ATOM 0 HG SER A 9 3.974 3.315 -12.997 1.00 0.00 H new ATOM 118 N GLU A 10 2.851 -1.433 -10.775 1.00 0.00 N ATOM 119 CA GLU A 10 2.889 -2.818 -11.313 1.00 0.00 C ATOM 120 C GLU A 10 1.837 -3.700 -10.627 1.00 0.00 C ATOM 121 O GLU A 10 1.784 -4.892 -10.853 1.00 0.00 O ATOM 122 CB GLU A 10 4.279 -3.398 -11.067 1.00 0.00 C ATOM 123 CG GLU A 10 5.335 -2.416 -11.579 1.00 0.00 C ATOM 124 CD GLU A 10 5.991 -1.703 -10.395 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.625 -2.002 -9.271 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.850 -0.869 -10.634 1.00 0.00 O ATOM 0 H GLU A 10 2.843 -1.358 -9.758 1.00 0.00 H new ATOM 0 HA GLU A 10 2.669 -2.793 -12.380 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.425 -3.584 -10.003 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.381 -4.357 -11.575 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.089 -2.948 -12.159 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.875 -1.687 -12.246 1.00 0.00 H new ATOM 133 N TYR A 11 0.999 -3.138 -9.797 1.00 0.00 N ATOM 134 CA TYR A 11 -0.026 -3.957 -9.121 1.00 0.00 C ATOM 135 C TYR A 11 -1.240 -4.109 -10.052 1.00 0.00 C ATOM 136 O TYR A 11 -1.426 -3.322 -10.959 1.00 0.00 O ATOM 137 CB TYR A 11 -0.413 -3.274 -7.808 1.00 0.00 C ATOM 138 CG TYR A 11 0.782 -3.308 -6.881 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.835 -2.403 -7.068 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.847 -4.249 -5.843 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.946 -2.434 -6.218 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.962 -4.280 -4.992 1.00 0.00 C ATOM 143 CZ TYR A 11 3.010 -3.372 -5.181 1.00 0.00 C ATOM 144 OH TYR A 11 4.107 -3.402 -4.345 1.00 0.00 O ATOM 0 H TYR A 11 0.987 -2.145 -9.563 1.00 0.00 H new ATOM 0 HA TYR A 11 0.358 -4.952 -8.895 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.721 -2.245 -7.992 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.262 -3.783 -7.351 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.789 -1.680 -7.869 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.038 -4.950 -5.699 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.755 -1.733 -6.362 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.011 -5.004 -4.192 1.00 0.00 H new ATOM 0 HH TYR A 11 4.900 -3.101 -4.835 1.00 0.00 H new ATOM 154 N PRO A 12 -2.001 -5.147 -9.821 1.00 0.00 N ATOM 155 CA PRO A 12 -1.754 -6.085 -8.713 1.00 0.00 C ATOM 156 C PRO A 12 -0.537 -6.980 -8.978 1.00 0.00 C ATOM 157 O PRO A 12 -0.266 -7.379 -10.093 1.00 0.00 O ATOM 158 CB PRO A 12 -3.028 -6.932 -8.667 1.00 0.00 C ATOM 159 CG PRO A 12 -3.658 -6.833 -10.076 1.00 0.00 C ATOM 160 CD PRO A 12 -3.162 -5.502 -10.666 1.00 0.00 C ATOM 0 HA PRO A 12 -1.539 -5.564 -7.780 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.799 -7.967 -8.414 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.715 -6.562 -7.906 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.355 -7.674 -10.700 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.746 -6.854 -10.020 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.876 -5.611 -11.712 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.935 -4.735 -10.625 1.00 0.00 H new ATOM 168 N LYS A 13 0.184 -7.295 -7.936 1.00 0.00 N ATOM 169 CA LYS A 13 1.384 -8.168 -8.065 1.00 0.00 C ATOM 170 C LYS A 13 0.960 -9.623 -7.827 1.00 0.00 C ATOM 171 O LYS A 13 0.055 -9.879 -7.059 1.00 0.00 O ATOM 172 CB LYS A 13 2.399 -7.755 -6.998 1.00 0.00 C ATOM 173 CG LYS A 13 3.742 -7.417 -7.649 1.00 0.00 C ATOM 174 CD LYS A 13 4.869 -7.697 -6.654 1.00 0.00 C ATOM 175 CE LYS A 13 6.175 -7.935 -7.411 1.00 0.00 C ATOM 176 NZ LYS A 13 6.494 -6.736 -8.236 1.00 0.00 N ATOM 0 H LYS A 13 -0.012 -6.979 -6.986 1.00 0.00 H new ATOM 0 HA LYS A 13 1.826 -8.071 -9.057 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.027 -6.892 -6.446 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.529 -8.562 -6.277 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.882 -8.012 -8.552 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.760 -6.370 -7.951 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.981 -6.855 -5.970 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.624 -8.569 -6.048 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.985 -8.133 -6.708 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.084 -8.815 -8.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.475 -6.799 -8.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.848 -6.693 -9.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.382 -5.878 -7.659 1.00 0.00 H new ATOM 190 N PRO A 14 1.622 -10.537 -8.494 1.00 0.00 N ATOM 191 CA PRO A 14 1.326 -11.980 -8.368 1.00 0.00 C ATOM 192 C PRO A 14 1.907 -12.556 -7.071 1.00 0.00 C ATOM 193 O PRO A 14 1.979 -13.755 -6.887 1.00 0.00 O ATOM 194 CB PRO A 14 1.998 -12.591 -9.599 1.00 0.00 C ATOM 195 CG PRO A 14 3.089 -11.589 -10.043 1.00 0.00 C ATOM 196 CD PRO A 14 2.712 -10.223 -9.445 1.00 0.00 C ATOM 0 HA PRO A 14 0.258 -12.191 -8.322 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.435 -13.561 -9.362 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.273 -12.754 -10.396 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.071 -11.907 -9.692 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.142 -11.533 -11.130 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.560 -9.760 -8.941 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.381 -9.527 -10.216 1.00 0.00 H new ATOM 204 N ALA A 15 2.308 -11.709 -6.171 1.00 0.00 N ATOM 205 CA ALA A 15 2.871 -12.190 -4.876 1.00 0.00 C ATOM 206 C ALA A 15 2.992 -11.008 -3.916 1.00 0.00 C ATOM 207 O ALA A 15 3.781 -10.107 -4.121 1.00 0.00 O ATOM 208 CB ALA A 15 4.252 -12.807 -5.102 1.00 0.00 C ATOM 0 H ALA A 15 2.271 -10.695 -6.274 1.00 0.00 H new ATOM 0 HA ALA A 15 2.210 -12.947 -4.453 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.655 -13.155 -4.151 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.167 -13.648 -5.790 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.920 -12.058 -5.527 1.00 0.00 H new ATOM 214 N CYS A 16 2.215 -11.003 -2.870 1.00 0.00 N ATOM 215 CA CYS A 16 2.282 -9.875 -1.898 1.00 0.00 C ATOM 216 C CYS A 16 3.348 -10.171 -0.845 1.00 0.00 C ATOM 217 O CYS A 16 3.537 -11.301 -0.441 1.00 0.00 O ATOM 218 CB CYS A 16 0.922 -9.709 -1.212 1.00 0.00 C ATOM 219 SG CYS A 16 -0.277 -9.068 -2.404 1.00 0.00 S ATOM 0 H CYS A 16 1.536 -11.730 -2.645 1.00 0.00 H new ATOM 0 HA CYS A 16 2.538 -8.957 -2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.582 -10.666 -0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.010 -9.028 -0.366 1.00 0.00 H new ATOM 224 N THR A 17 4.042 -9.164 -0.390 1.00 0.00 N ATOM 225 CA THR A 17 5.087 -9.393 0.645 1.00 0.00 C ATOM 226 C THR A 17 4.511 -10.314 1.719 1.00 0.00 C ATOM 227 O THR A 17 3.312 -10.414 1.879 1.00 0.00 O ATOM 228 CB THR A 17 5.488 -8.059 1.277 1.00 0.00 C ATOM 229 OG1 THR A 17 4.414 -7.136 1.154 1.00 0.00 O ATOM 230 CG2 THR A 17 6.724 -7.506 0.566 1.00 0.00 C ATOM 0 H THR A 17 3.930 -8.195 -0.690 1.00 0.00 H new ATOM 0 HA THR A 17 5.967 -9.849 0.192 1.00 0.00 H new ATOM 0 HB THR A 17 5.717 -8.211 2.332 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.442 -6.500 1.899 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.009 -6.556 1.017 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.547 -8.214 0.663 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.499 -7.353 -0.490 1.00 0.00 H new ATOM 238 N LEU A 18 5.343 -10.999 2.453 1.00 0.00 N ATOM 239 CA LEU A 18 4.803 -11.910 3.498 1.00 0.00 C ATOM 240 C LEU A 18 5.015 -11.304 4.883 1.00 0.00 C ATOM 241 O LEU A 18 4.203 -11.476 5.770 1.00 0.00 O ATOM 242 CB LEU A 18 5.503 -13.270 3.421 1.00 0.00 C ATOM 243 CG LEU A 18 5.859 -13.589 1.967 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.379 -13.541 1.789 1.00 0.00 C ATOM 245 CD2 LEU A 18 5.348 -14.988 1.616 1.00 0.00 C ATOM 0 H LEU A 18 6.360 -10.968 2.376 1.00 0.00 H new ATOM 0 HA LEU A 18 3.735 -12.045 3.326 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.406 -13.260 4.032 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.854 -14.047 3.825 1.00 0.00 H new ATOM 0 HG LEU A 18 5.395 -12.854 1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.631 -13.768 0.753 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.744 -12.545 2.041 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.846 -14.275 2.446 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.600 -15.218 0.581 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.814 -15.721 2.275 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.266 -15.022 1.742 1.00 0.00 H new ATOM 257 N GLU A 19 6.084 -10.584 5.086 1.00 0.00 N ATOM 258 CA GLU A 19 6.302 -9.975 6.413 1.00 0.00 C ATOM 259 C GLU A 19 5.157 -9.010 6.673 1.00 0.00 C ATOM 260 O GLU A 19 4.239 -8.896 5.885 1.00 0.00 O ATOM 261 CB GLU A 19 7.640 -9.226 6.430 1.00 0.00 C ATOM 262 CG GLU A 19 7.573 -8.007 5.504 1.00 0.00 C ATOM 263 CD GLU A 19 8.404 -8.271 4.248 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.575 -9.430 3.905 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.858 -7.309 3.648 1.00 0.00 O ATOM 0 H GLU A 19 6.807 -10.396 4.391 1.00 0.00 H new ATOM 0 HA GLU A 19 6.333 -10.742 7.187 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.875 -8.908 7.446 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.442 -9.891 6.111 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.538 -7.801 5.231 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.948 -7.124 6.021 1.00 0.00 H new ATOM 272 N TYR A 20 5.194 -8.316 7.760 1.00 0.00 N ATOM 273 CA TYR A 20 4.089 -7.362 8.048 1.00 0.00 C ATOM 274 C TYR A 20 4.618 -5.936 8.068 1.00 0.00 C ATOM 275 O TYR A 20 5.585 -5.609 8.728 1.00 0.00 O ATOM 276 CB TYR A 20 3.431 -7.690 9.387 1.00 0.00 C ATOM 277 CG TYR A 20 2.167 -6.869 9.556 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.295 -6.673 8.473 1.00 0.00 C ATOM 279 CD2 TYR A 20 1.866 -6.307 10.803 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.125 -5.913 8.642 1.00 0.00 C ATOM 281 CE2 TYR A 20 0.698 -5.552 10.970 1.00 0.00 C ATOM 282 CZ TYR A 20 -0.171 -5.355 9.891 1.00 0.00 C ATOM 283 OH TYR A 20 -1.320 -4.609 10.057 1.00 0.00 O ATOM 0 H TYR A 20 5.932 -8.361 8.462 1.00 0.00 H new ATOM 0 HA TYR A 20 3.342 -7.454 7.260 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.194 -8.753 9.435 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.123 -7.481 10.203 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.523 -7.106 7.510 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.536 -6.456 11.637 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.545 -5.760 7.809 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.468 -5.121 11.933 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.086 -5.209 10.170 1.00 0.00 H new ATOM 293 N ARG A 21 3.962 -5.096 7.339 1.00 0.00 N ATOM 294 CA ARG A 21 4.345 -3.663 7.257 1.00 0.00 C ATOM 295 C ARG A 21 3.114 -2.916 6.758 1.00 0.00 C ATOM 296 O ARG A 21 3.073 -2.476 5.630 1.00 0.00 O ATOM 297 CB ARG A 21 5.498 -3.488 6.264 1.00 0.00 C ATOM 298 CG ARG A 21 6.832 -3.641 6.999 1.00 0.00 C ATOM 299 CD ARG A 21 7.986 -3.386 6.024 1.00 0.00 C ATOM 300 NE ARG A 21 7.753 -2.104 5.304 1.00 0.00 N ATOM 301 CZ ARG A 21 7.484 -2.110 4.027 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.335 -2.623 3.182 1.00 0.00 N ATOM 303 NH2 ARG A 21 6.359 -1.608 3.595 1.00 0.00 N ATOM 0 H ARG A 21 3.149 -5.346 6.776 1.00 0.00 H new ATOM 0 HA ARG A 21 4.674 -3.284 8.225 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.422 -4.229 5.468 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.441 -2.507 5.793 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.883 -2.939 7.831 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.914 -4.642 7.421 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.931 -3.345 6.565 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.062 -4.207 5.311 1.00 0.00 H new ATOM 0 HE ARG A 21 7.804 -1.220 5.810 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.212 -3.020 3.519 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.123 -2.627 2.184 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.691 -1.211 4.255 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.148 -1.612 2.597 1.00 0.00 H new ATOM 317 N PRO A 22 2.133 -2.833 7.621 1.00 0.00 N ATOM 318 CA PRO A 22 0.831 -2.208 7.311 1.00 0.00 C ATOM 319 C PRO A 22 0.956 -0.756 6.927 1.00 0.00 C ATOM 320 O PRO A 22 1.429 0.037 7.681 1.00 0.00 O ATOM 321 CB PRO A 22 0.037 -2.352 8.620 1.00 0.00 C ATOM 322 CG PRO A 22 1.080 -2.608 9.726 1.00 0.00 C ATOM 323 CD PRO A 22 2.260 -3.293 9.020 1.00 0.00 C ATOM 0 HA PRO A 22 0.355 -2.683 6.453 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.538 -1.450 8.828 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.674 -3.176 8.556 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.391 -1.675 10.197 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.671 -3.242 10.513 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.215 -2.998 9.455 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.197 -4.379 9.094 1.00 0.00 H new ATOM 331 N LEU A 23 0.510 -0.388 5.767 1.00 0.00 N ATOM 332 CA LEU A 23 0.588 1.036 5.402 1.00 0.00 C ATOM 333 C LEU A 23 -0.832 1.604 5.545 1.00 0.00 C ATOM 334 O LEU A 23 -1.782 0.854 5.554 1.00 0.00 O ATOM 335 CB LEU A 23 1.128 1.104 3.981 1.00 0.00 C ATOM 336 CG LEU A 23 2.489 0.411 3.972 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.388 -0.891 3.186 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.536 1.313 3.337 1.00 0.00 C ATOM 0 H LEU A 23 0.100 -1.006 5.066 1.00 0.00 H new ATOM 0 HA LEU A 23 1.252 1.626 6.034 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.444 0.615 3.287 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.223 2.140 3.657 1.00 0.00 H new ATOM 0 HG LEU A 23 2.787 0.198 4.999 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.358 -1.387 3.178 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.651 -1.543 3.655 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.083 -0.675 2.162 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.501 0.806 3.337 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.246 1.541 2.311 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.612 2.239 3.907 1.00 0.00 H new ATOM 350 N CYS A 24 -1.018 2.892 5.696 1.00 0.00 N ATOM 351 CA CYS A 24 -2.425 3.393 5.873 1.00 0.00 C ATOM 352 C CYS A 24 -2.854 4.314 4.725 1.00 0.00 C ATOM 353 O CYS A 24 -2.145 5.213 4.329 1.00 0.00 O ATOM 354 CB CYS A 24 -2.553 4.134 7.204 1.00 0.00 C ATOM 355 SG CYS A 24 -4.201 3.817 7.882 1.00 0.00 S ATOM 0 H CYS A 24 -0.286 3.602 5.705 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.085 2.525 5.868 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.786 3.797 7.901 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.403 5.204 7.058 1.00 0.00 H new ATOM 360 N GLY A 25 -4.025 4.068 4.182 1.00 0.00 N ATOM 361 CA GLY A 25 -4.556 4.886 3.039 1.00 0.00 C ATOM 362 C GLY A 25 -5.316 6.115 3.524 1.00 0.00 C ATOM 363 O GLY A 25 -5.741 6.197 4.658 1.00 0.00 O ATOM 0 H GLY A 25 -4.648 3.320 4.488 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.729 5.199 2.402 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.215 4.270 2.427 1.00 0.00 H new ATOM 367 N SER A 26 -5.477 7.074 2.651 1.00 0.00 N ATOM 368 CA SER A 26 -6.206 8.325 3.019 1.00 0.00 C ATOM 369 C SER A 26 -7.665 7.983 3.332 1.00 0.00 C ATOM 370 O SER A 26 -8.280 8.578 4.193 1.00 0.00 O ATOM 371 CB SER A 26 -6.147 9.317 1.851 1.00 0.00 C ATOM 372 OG SER A 26 -5.613 8.672 0.710 1.00 0.00 O ATOM 0 H SER A 26 -5.132 7.045 1.691 1.00 0.00 H new ATOM 0 HA SER A 26 -5.741 8.776 3.895 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.145 9.698 1.633 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.530 10.175 2.119 1.00 0.00 H new ATOM 0 HG SER A 26 -5.296 9.345 0.072 1.00 0.00 H new ATOM 378 N ASP A 27 -8.217 7.020 2.644 1.00 0.00 N ATOM 379 CA ASP A 27 -9.636 6.630 2.912 1.00 0.00 C ATOM 380 C ASP A 27 -9.762 6.137 4.360 1.00 0.00 C ATOM 381 O ASP A 27 -10.851 5.981 4.877 1.00 0.00 O ATOM 382 CB ASP A 27 -10.076 5.521 1.947 1.00 0.00 C ATOM 383 CG ASP A 27 -8.877 4.657 1.550 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.971 4.527 2.357 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.885 4.138 0.445 1.00 0.00 O ATOM 0 H ASP A 27 -7.751 6.487 1.910 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.278 7.498 2.762 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.839 4.902 2.418 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.526 5.961 1.057 1.00 0.00 H new ATOM 390 N ASN A 28 -8.649 5.909 5.012 1.00 0.00 N ATOM 391 CA ASN A 28 -8.657 5.450 6.432 1.00 0.00 C ATOM 392 C ASN A 28 -8.724 3.923 6.513 1.00 0.00 C ATOM 393 O ASN A 28 -9.036 3.364 7.547 1.00 0.00 O ATOM 394 CB ASN A 28 -9.841 6.064 7.183 1.00 0.00 C ATOM 395 CG ASN A 28 -9.997 7.535 6.787 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.042 8.176 6.394 1.00 0.00 O ATOM 397 ND2 ASN A 28 -11.171 8.101 6.875 1.00 0.00 N ATOM 0 H ASN A 28 -7.719 6.024 4.610 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.729 5.780 6.898 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.754 5.516 6.951 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.684 5.982 8.258 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.286 9.080 6.614 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.973 7.564 7.205 1.00 0.00 H new ATOM 404 N LYS A 29 -8.400 3.238 5.453 1.00 0.00 N ATOM 405 CA LYS A 29 -8.411 1.750 5.507 1.00 0.00 C ATOM 406 C LYS A 29 -6.959 1.277 5.501 1.00 0.00 C ATOM 407 O LYS A 29 -6.181 1.604 4.625 1.00 0.00 O ATOM 408 CB LYS A 29 -9.166 1.181 4.306 1.00 0.00 C ATOM 409 CG LYS A 29 -8.626 1.819 3.040 1.00 0.00 C ATOM 410 CD LYS A 29 -9.045 0.992 1.822 1.00 0.00 C ATOM 411 CE LYS A 29 -7.805 0.591 1.020 1.00 0.00 C ATOM 412 NZ LYS A 29 -7.061 1.815 0.612 1.00 0.00 N ATOM 0 H LYS A 29 -8.129 3.641 4.556 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.917 1.404 6.408 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.046 0.098 4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.233 1.380 4.403 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.003 2.838 2.946 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.539 1.884 3.090 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.586 0.102 2.143 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.725 1.569 1.195 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.164 -0.054 1.620 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.097 0.020 0.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.205 1.987 -0.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.411 2.631 1.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.047 1.684 0.800 1.00 0.00 H new ATOM 426 N THR A 30 -6.586 0.548 6.498 1.00 0.00 N ATOM 427 CA THR A 30 -5.176 0.075 6.596 1.00 0.00 C ATOM 428 C THR A 30 -4.953 -1.150 5.712 1.00 0.00 C ATOM 429 O THR A 30 -5.706 -2.103 5.739 1.00 0.00 O ATOM 430 CB THR A 30 -4.858 -0.298 8.048 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.899 0.871 8.855 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.462 -0.931 8.130 1.00 0.00 C ATOM 0 H THR A 30 -7.195 0.252 7.260 1.00 0.00 H new ATOM 0 HA THR A 30 -4.521 0.880 6.261 1.00 0.00 H new ATOM 0 HB THR A 30 -5.597 -1.015 8.406 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.654 1.651 8.314 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.242 -1.194 9.165 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.433 -1.829 7.513 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.718 -0.220 7.770 1.00 0.00 H new ATOM 440 N TYR A 31 -3.893 -1.136 4.956 1.00 0.00 N ATOM 441 CA TYR A 31 -3.569 -2.300 4.087 1.00 0.00 C ATOM 442 C TYR A 31 -2.526 -3.154 4.828 1.00 0.00 C ATOM 443 O TYR A 31 -1.663 -2.635 5.515 1.00 0.00 O ATOM 444 CB TYR A 31 -3.050 -1.825 2.723 1.00 0.00 C ATOM 445 CG TYR A 31 -2.952 -0.320 2.664 1.00 0.00 C ATOM 446 CD1 TYR A 31 -1.773 0.250 3.036 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.007 0.487 2.193 1.00 0.00 C ATOM 448 CE1 TYR A 31 -1.605 1.634 2.955 1.00 0.00 C ATOM 449 CE2 TYR A 31 -3.837 1.871 2.099 1.00 0.00 C ATOM 450 CZ TYR A 31 -2.628 2.440 2.486 1.00 0.00 C ATOM 451 OH TYR A 31 -2.414 3.789 2.358 1.00 0.00 O ATOM 0 H TYR A 31 -3.231 -0.362 4.902 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.459 -2.898 3.890 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.070 -2.263 2.533 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.716 -2.179 1.936 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.965 -0.370 3.395 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.945 0.037 1.905 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.670 2.079 3.261 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.638 2.494 1.729 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.040 3.978 1.472 1.00 0.00 H new ATOM 461 N GLY A 32 -2.637 -4.462 4.746 1.00 0.00 N ATOM 462 CA GLY A 32 -1.707 -5.357 5.501 1.00 0.00 C ATOM 463 C GLY A 32 -0.244 -4.967 5.298 1.00 0.00 C ATOM 464 O GLY A 32 0.538 -4.982 6.227 1.00 0.00 O ATOM 0 H GLY A 32 -3.337 -4.947 4.184 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.948 -5.317 6.563 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.855 -6.388 5.179 1.00 0.00 H new ATOM 468 N ASN A 33 0.153 -4.630 4.110 1.00 0.00 N ATOM 469 CA ASN A 33 1.574 -4.264 3.912 1.00 0.00 C ATOM 470 C ASN A 33 1.757 -3.558 2.581 1.00 0.00 C ATOM 471 O ASN A 33 0.835 -2.981 2.041 1.00 0.00 O ATOM 472 CB ASN A 33 2.453 -5.518 3.974 1.00 0.00 C ATOM 473 CG ASN A 33 2.087 -6.470 2.835 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.590 -6.050 1.814 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.322 -7.746 2.971 1.00 0.00 N ATOM 0 H ASN A 33 -0.436 -4.592 3.278 1.00 0.00 H new ATOM 0 HA ASN A 33 1.875 -3.584 4.709 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.504 -5.239 3.902 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.321 -6.018 4.934 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.087 -8.391 2.217 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.741 -8.099 3.832 1.00 0.00 H new ATOM 482 N LYS A 34 2.949 -3.558 2.067 1.00 0.00 N ATOM 483 CA LYS A 34 3.191 -2.842 0.796 1.00 0.00 C ATOM 484 C LYS A 34 2.278 -3.382 -0.301 1.00 0.00 C ATOM 485 O LYS A 34 1.685 -2.632 -1.035 1.00 0.00 O ATOM 486 CB LYS A 34 4.642 -3.002 0.376 1.00 0.00 C ATOM 487 CG LYS A 34 4.999 -4.479 0.371 1.00 0.00 C ATOM 488 CD LYS A 34 4.931 -5.020 -1.060 1.00 0.00 C ATOM 489 CE LYS A 34 6.170 -4.577 -1.839 1.00 0.00 C ATOM 490 NZ LYS A 34 5.960 -3.198 -2.361 1.00 0.00 N ATOM 0 H LYS A 34 3.763 -4.022 2.472 1.00 0.00 H new ATOM 0 HA LYS A 34 2.974 -1.785 0.948 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.796 -2.575 -0.615 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.294 -2.460 1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.000 -4.623 0.777 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.312 -5.031 1.012 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.869 -6.108 -1.045 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.030 -4.656 -1.554 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.048 -4.603 -1.193 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.360 -5.265 -2.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.693 -2.978 -3.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.022 -3.134 -2.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.019 -2.517 -1.577 1.00 0.00 H new ATOM 504 N CYS A 35 2.157 -4.674 -0.430 1.00 0.00 N ATOM 505 CA CYS A 35 1.270 -5.220 -1.491 1.00 0.00 C ATOM 506 C CYS A 35 -0.178 -4.897 -1.139 1.00 0.00 C ATOM 507 O CYS A 35 -0.881 -4.255 -1.892 1.00 0.00 O ATOM 508 CB CYS A 35 1.449 -6.731 -1.592 1.00 0.00 C ATOM 509 SG CYS A 35 0.555 -7.343 -3.042 1.00 0.00 S ATOM 0 H CYS A 35 2.630 -5.369 0.148 1.00 0.00 H new ATOM 0 HA CYS A 35 1.527 -4.770 -2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.507 -6.979 -1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.075 -7.214 -0.689 1.00 0.00 H new ATOM 514 N ASN A 36 -0.629 -5.319 0.009 1.00 0.00 N ATOM 515 CA ASN A 36 -2.031 -5.011 0.407 1.00 0.00 C ATOM 516 C ASN A 36 -2.265 -3.516 0.212 1.00 0.00 C ATOM 517 O ASN A 36 -3.387 -3.063 0.089 1.00 0.00 O ATOM 518 CB ASN A 36 -2.266 -5.354 1.887 1.00 0.00 C ATOM 519 CG ASN A 36 -1.407 -6.560 2.300 1.00 0.00 C ATOM 520 OD1 ASN A 36 -0.930 -6.638 3.409 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.196 -7.512 1.449 1.00 0.00 N ATOM 0 H ASN A 36 -0.091 -5.861 0.686 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.714 -5.602 -0.203 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -2.020 -4.494 2.510 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.320 -5.576 2.052 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.632 -8.319 1.716 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.594 -7.455 0.512 1.00 0.00 H new ATOM 528 N PHE A 37 -1.214 -2.737 0.199 1.00 0.00 N ATOM 529 CA PHE A 37 -1.390 -1.274 0.030 1.00 0.00 C ATOM 530 C PHE A 37 -1.531 -0.910 -1.441 1.00 0.00 C ATOM 531 O PHE A 37 -2.523 -0.375 -1.882 1.00 0.00 O ATOM 532 CB PHE A 37 -0.182 -0.514 0.595 1.00 0.00 C ATOM 533 CG PHE A 37 -0.331 0.925 0.205 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.597 1.479 0.222 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.767 1.685 -0.174 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.799 2.805 -0.130 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.584 3.030 -0.538 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.706 3.591 -0.514 1.00 0.00 C ATOM 0 H PHE A 37 -0.249 -3.053 0.298 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.295 -0.993 0.569 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.139 -0.615 1.680 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.748 -0.924 0.200 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.441 0.871 0.513 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.754 1.246 -0.189 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.792 3.228 -0.108 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.431 3.631 -0.835 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.853 4.625 -0.791 1.00 0.00 H new ATOM 548 N CYS A 38 -0.506 -1.158 -2.170 1.00 0.00 N ATOM 549 CA CYS A 38 -0.490 -0.827 -3.617 1.00 0.00 C ATOM 550 C CYS A 38 -1.775 -1.331 -4.262 1.00 0.00 C ATOM 551 O CYS A 38 -2.470 -0.595 -4.924 1.00 0.00 O ATOM 552 CB CYS A 38 0.714 -1.493 -4.275 1.00 0.00 C ATOM 553 SG CYS A 38 2.179 -0.467 -4.009 1.00 0.00 S ATOM 0 H CYS A 38 0.352 -1.588 -1.824 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.419 0.253 -3.748 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.870 -2.487 -3.855 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.535 -1.623 -5.342 1.00 0.00 H new ATOM 558 N ASN A 39 -2.115 -2.575 -4.062 1.00 0.00 N ATOM 559 CA ASN A 39 -3.373 -3.085 -4.650 1.00 0.00 C ATOM 560 C ASN A 39 -4.470 -2.080 -4.319 1.00 0.00 C ATOM 561 O ASN A 39 -5.348 -1.815 -5.102 1.00 0.00 O ATOM 562 CB ASN A 39 -3.695 -4.439 -4.027 1.00 0.00 C ATOM 563 CG ASN A 39 -3.176 -5.550 -4.930 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.407 -5.538 -6.121 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.479 -6.515 -4.408 1.00 0.00 N ATOM 0 H ASN A 39 -1.577 -3.251 -3.520 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.288 -3.208 -5.730 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.239 -4.515 -3.040 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.771 -4.541 -3.889 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.124 -7.266 -5.000 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.287 -6.521 -3.406 1.00 0.00 H new ATOM 572 N ALA A 40 -4.397 -1.505 -3.156 1.00 0.00 N ATOM 573 CA ALA A 40 -5.401 -0.487 -2.744 1.00 0.00 C ATOM 574 C ALA A 40 -5.351 0.676 -3.736 1.00 0.00 C ATOM 575 O ALA A 40 -6.362 1.153 -4.212 1.00 0.00 O ATOM 576 CB ALA A 40 -5.054 0.015 -1.329 1.00 0.00 C ATOM 0 H ALA A 40 -3.675 -1.699 -2.462 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.402 -0.918 -2.736 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.785 0.762 -1.019 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.072 -0.822 -0.631 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.059 0.461 -1.335 1.00 0.00 H new ATOM 582 N VAL A 41 -4.171 1.124 -4.049 1.00 0.00 N ATOM 583 CA VAL A 41 -4.010 2.247 -5.011 1.00 0.00 C ATOM 584 C VAL A 41 -4.494 1.828 -6.399 1.00 0.00 C ATOM 585 O VAL A 41 -5.436 2.373 -6.934 1.00 0.00 O ATOM 586 CB VAL A 41 -2.527 2.599 -5.090 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.319 3.784 -6.038 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.028 2.950 -3.690 1.00 0.00 C ATOM 0 H VAL A 41 -3.297 0.755 -3.674 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.596 3.103 -4.675 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.966 1.747 -5.475 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.258 4.028 -6.088 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.678 3.521 -7.033 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.873 4.647 -5.668 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.969 3.203 -3.734 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.589 3.802 -3.307 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.169 2.095 -3.028 1.00 0.00 H new ATOM 598 N VAL A 42 -3.827 0.885 -6.999 1.00 0.00 N ATOM 599 CA VAL A 42 -4.195 0.440 -8.360 1.00 0.00 C ATOM 600 C VAL A 42 -5.643 -0.082 -8.425 1.00 0.00 C ATOM 601 O VAL A 42 -6.222 -0.137 -9.491 1.00 0.00 O ATOM 602 CB VAL A 42 -3.211 -0.654 -8.782 1.00 0.00 C ATOM 603 CG1 VAL A 42 -3.260 -1.825 -7.800 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.569 -1.140 -10.177 1.00 0.00 C ATOM 0 H VAL A 42 -3.028 0.398 -6.592 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.141 1.290 -9.041 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.202 -0.243 -8.782 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.554 -2.594 -8.115 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.994 -1.475 -6.803 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.267 -2.242 -7.781 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.870 -1.919 -10.481 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.582 -1.542 -10.173 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.512 -0.307 -10.878 1.00 0.00 H new ATOM 614 N GLU A 43 -6.254 -0.454 -7.324 1.00 0.00 N ATOM 615 CA GLU A 43 -7.662 -0.941 -7.412 1.00 0.00 C ATOM 616 C GLU A 43 -8.614 0.227 -7.167 1.00 0.00 C ATOM 617 O GLU A 43 -9.792 0.155 -7.457 1.00 0.00 O ATOM 618 CB GLU A 43 -7.919 -2.043 -6.380 1.00 0.00 C ATOM 619 CG GLU A 43 -8.789 -3.129 -7.011 1.00 0.00 C ATOM 620 CD GLU A 43 -10.135 -3.198 -6.289 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.232 -2.652 -5.201 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.048 -3.795 -6.834 1.00 0.00 O ATOM 0 H GLU A 43 -5.847 -0.441 -6.389 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.831 -1.355 -8.406 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.974 -2.468 -6.041 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.414 -1.628 -5.502 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.944 -2.915 -8.069 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.284 -4.093 -6.951 1.00 0.00 H new ATOM 629 N SER A 44 -8.113 1.298 -6.622 1.00 0.00 N ATOM 630 CA SER A 44 -8.986 2.471 -6.342 1.00 0.00 C ATOM 631 C SER A 44 -8.832 3.510 -7.456 1.00 0.00 C ATOM 632 O SER A 44 -9.157 4.669 -7.282 1.00 0.00 O ATOM 633 CB SER A 44 -8.574 3.096 -5.008 1.00 0.00 C ATOM 634 OG SER A 44 -7.562 4.066 -5.239 1.00 0.00 O ATOM 0 H SER A 44 -7.135 1.413 -6.358 1.00 0.00 H new ATOM 0 HA SER A 44 -10.025 2.146 -6.295 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.436 3.560 -4.528 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.208 2.326 -4.329 1.00 0.00 H new ATOM 0 HG SER A 44 -6.808 3.647 -5.704 1.00 0.00 H new ATOM 640 N ASN A 45 -8.320 3.116 -8.589 1.00 0.00 N ATOM 641 CA ASN A 45 -8.128 4.094 -9.694 1.00 0.00 C ATOM 642 C ASN A 45 -6.929 4.982 -9.351 1.00 0.00 C ATOM 643 O ASN A 45 -6.610 5.922 -10.052 1.00 0.00 O ATOM 644 CB ASN A 45 -9.377 4.968 -9.846 1.00 0.00 C ATOM 645 CG ASN A 45 -9.797 5.011 -11.317 1.00 0.00 C ATOM 646 OD1 ASN A 45 -10.151 3.999 -11.889 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.776 6.148 -11.957 1.00 0.00 N ATOM 0 H ASN A 45 -8.027 2.161 -8.796 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.954 3.562 -10.629 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.188 4.569 -9.237 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -9.174 5.976 -9.486 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.057 6.187 -12.937 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.479 6.998 -11.477 1.00 0.00 H new ATOM 654 N GLY A 46 -6.268 4.681 -8.267 1.00 0.00 N ATOM 655 CA GLY A 46 -5.090 5.483 -7.839 1.00 0.00 C ATOM 656 C GLY A 46 -5.566 6.755 -7.142 1.00 0.00 C ATOM 657 O GLY A 46 -4.837 7.718 -7.011 1.00 0.00 O ATOM 0 H GLY A 46 -6.499 3.901 -7.651 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.464 4.898 -7.165 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.476 5.737 -8.703 1.00 0.00 H new ATOM 661 N THR A 47 -6.784 6.756 -6.678 1.00 0.00 N ATOM 662 CA THR A 47 -7.313 7.950 -5.968 1.00 0.00 C ATOM 663 C THR A 47 -6.953 7.836 -4.482 1.00 0.00 C ATOM 664 O THR A 47 -7.248 8.710 -3.692 1.00 0.00 O ATOM 665 CB THR A 47 -8.835 8.007 -6.130 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.330 9.209 -5.558 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.467 6.805 -5.428 1.00 0.00 C ATOM 0 H THR A 47 -7.438 5.977 -6.761 1.00 0.00 H new ATOM 0 HA THR A 47 -6.878 8.858 -6.385 1.00 0.00 H new ATOM 0 HB THR A 47 -9.089 7.982 -7.190 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.849 9.397 -4.725 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.550 6.845 -5.543 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.089 5.884 -5.872 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.213 6.828 -4.368 1.00 0.00 H new ATOM 675 N LEU A 48 -6.314 6.759 -4.100 1.00 0.00 N ATOM 676 CA LEU A 48 -5.928 6.570 -2.685 1.00 0.00 C ATOM 677 C LEU A 48 -4.539 7.180 -2.470 1.00 0.00 C ATOM 678 O LEU A 48 -3.791 7.393 -3.403 1.00 0.00 O ATOM 679 CB LEU A 48 -5.919 5.054 -2.402 1.00 0.00 C ATOM 680 CG LEU A 48 -4.749 4.655 -1.488 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.082 5.020 -0.049 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.512 3.148 -1.597 1.00 0.00 C ATOM 0 H LEU A 48 -6.044 5.998 -4.723 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.626 7.060 -2.006 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.861 4.765 -1.935 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.849 4.508 -3.343 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.848 5.186 -1.794 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.253 4.737 0.599 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.250 6.094 0.024 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.982 4.490 0.262 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.683 2.862 -0.950 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.412 2.615 -1.290 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.272 2.891 -2.629 1.00 0.00 H new ATOM 694 N THR A 49 -4.182 7.440 -1.246 1.00 0.00 N ATOM 695 CA THR A 49 -2.842 8.008 -0.972 1.00 0.00 C ATOM 696 C THR A 49 -2.340 7.516 0.374 1.00 0.00 C ATOM 697 O THR A 49 -3.017 7.597 1.379 1.00 0.00 O ATOM 698 CB THR A 49 -2.908 9.526 -0.946 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.832 9.953 0.041 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.345 10.026 -2.311 1.00 0.00 C ATOM 0 H THR A 49 -4.764 7.282 -0.423 1.00 0.00 H new ATOM 0 HA THR A 49 -2.163 7.688 -1.762 1.00 0.00 H new ATOM 0 HB THR A 49 -1.925 9.930 -0.704 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.952 9.243 0.706 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.395 11.115 -2.301 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.626 9.703 -3.064 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.328 9.620 -2.550 1.00 0.00 H new ATOM 708 N LEU A 50 -1.146 7.026 0.398 1.00 0.00 N ATOM 709 CA LEU A 50 -0.558 6.546 1.661 1.00 0.00 C ATOM 710 C LEU A 50 -0.310 7.767 2.551 1.00 0.00 C ATOM 711 O LEU A 50 0.101 8.808 2.077 1.00 0.00 O ATOM 712 CB LEU A 50 0.762 5.861 1.318 1.00 0.00 C ATOM 713 CG LEU A 50 1.621 5.677 2.560 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.131 4.447 3.321 1.00 0.00 C ATOM 715 CD2 LEU A 50 3.069 5.478 2.114 1.00 0.00 C ATOM 0 H LEU A 50 -0.542 6.936 -0.419 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.211 5.845 2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.564 4.891 0.862 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.303 6.455 0.582 1.00 0.00 H new ATOM 0 HG LEU A 50 1.555 6.548 3.212 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.740 4.305 4.214 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.090 4.589 3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.213 3.567 2.682 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.704 5.344 2.990 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.136 4.595 1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.401 6.353 1.555 1.00 0.00 H new ATOM 727 N SER A 51 -0.539 7.661 3.825 1.00 0.00 N ATOM 728 CA SER A 51 -0.293 8.829 4.710 1.00 0.00 C ATOM 729 C SER A 51 0.872 8.487 5.631 1.00 0.00 C ATOM 730 O SER A 51 1.481 9.352 6.228 1.00 0.00 O ATOM 731 CB SER A 51 -1.530 9.140 5.565 1.00 0.00 C ATOM 732 OG SER A 51 -1.717 10.548 5.633 1.00 0.00 O ATOM 0 H SER A 51 -0.884 6.822 4.291 1.00 0.00 H new ATOM 0 HA SER A 51 -0.069 9.703 4.098 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.412 8.666 5.134 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.405 8.730 6.567 1.00 0.00 H new ATOM 0 HG SER A 51 -2.507 10.747 6.177 1.00 0.00 H new ATOM 738 N HIS A 52 1.177 7.223 5.752 1.00 0.00 N ATOM 739 CA HIS A 52 2.292 6.809 6.640 1.00 0.00 C ATOM 740 C HIS A 52 2.345 5.290 6.723 1.00 0.00 C ATOM 741 O HIS A 52 1.350 4.610 6.569 1.00 0.00 O ATOM 742 CB HIS A 52 2.029 7.327 8.046 1.00 0.00 C ATOM 743 CG HIS A 52 0.793 6.648 8.573 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.697 6.192 9.878 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.394 6.299 7.966 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.501 5.596 10.011 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.204 5.638 8.879 1.00 0.00 N ATOM 0 H HIS A 52 0.699 6.461 5.272 1.00 0.00 H new ATOM 0 HA HIS A 52 3.225 7.206 6.241 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.882 7.120 8.693 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.893 8.408 8.034 1.00 0.00 H new ATOM 0 HD1 HIS A 52 1.406 6.290 10.605 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.654 6.508 6.939 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.851 5.139 10.924 1.00 0.00 H new ATOM 755 N PHE A 53 3.490 4.762 7.000 1.00 0.00 N ATOM 756 CA PHE A 53 3.607 3.287 7.139 1.00 0.00 C ATOM 757 C PHE A 53 2.896 2.848 8.422 1.00 0.00 C ATOM 758 O PHE A 53 2.389 3.656 9.176 1.00 0.00 O ATOM 759 CB PHE A 53 5.081 2.887 7.200 1.00 0.00 C ATOM 760 CG PHE A 53 5.621 2.840 5.797 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.368 3.903 4.929 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.363 1.736 5.358 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.853 3.872 3.625 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.852 1.702 4.047 1.00 0.00 C ATOM 765 CZ PHE A 53 6.597 2.771 3.179 1.00 0.00 C ATOM 0 H PHE A 53 4.356 5.283 7.138 1.00 0.00 H new ATOM 0 HA PHE A 53 3.146 2.800 6.280 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.643 3.604 7.799 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.190 1.915 7.681 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.794 4.752 5.270 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.557 0.913 6.030 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.656 4.697 2.956 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.425 0.853 3.705 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.973 2.747 2.167 1.00 0.00 H new ATOM 775 N GLY A 54 2.848 1.573 8.663 1.00 0.00 N ATOM 776 CA GLY A 54 2.162 1.048 9.885 1.00 0.00 C ATOM 777 C GLY A 54 0.639 1.211 9.748 1.00 0.00 C ATOM 778 O GLY A 54 0.131 1.604 8.717 1.00 0.00 O ATOM 0 H GLY A 54 3.258 0.858 8.062 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.411 -0.003 10.028 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.515 1.582 10.767 1.00 0.00 H new ATOM 782 N LYS A 55 -0.086 0.945 10.798 1.00 0.00 N ATOM 783 CA LYS A 55 -1.571 1.114 10.742 1.00 0.00 C ATOM 784 C LYS A 55 -1.925 2.530 11.208 1.00 0.00 C ATOM 785 O LYS A 55 -1.176 3.157 11.930 1.00 0.00 O ATOM 786 CB LYS A 55 -2.284 0.090 11.644 1.00 0.00 C ATOM 787 CG LYS A 55 -1.273 -0.705 12.478 1.00 0.00 C ATOM 788 CD LYS A 55 -1.980 -1.891 13.137 1.00 0.00 C ATOM 789 CE LYS A 55 -1.974 -3.087 12.183 1.00 0.00 C ATOM 790 NZ LYS A 55 -3.102 -4.001 12.522 1.00 0.00 N ATOM 0 H LYS A 55 0.281 0.619 11.692 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.902 0.952 9.716 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.981 0.605 12.305 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.872 -0.593 11.031 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.460 -1.059 11.844 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.828 -0.064 13.239 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.479 -2.154 14.069 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.005 -1.621 13.391 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.067 -2.744 11.153 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.026 -3.620 12.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.097 -4.814 11.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.994 -4.338 13.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.003 -3.490 12.430 1.00 0.00 H new ATOM 804 N CYS A 56 -3.057 3.042 10.805 1.00 0.00 N ATOM 805 CA CYS A 56 -3.442 4.418 11.236 1.00 0.00 C ATOM 806 C CYS A 56 -3.488 4.482 12.764 1.00 0.00 C ATOM 807 O CYS A 56 -3.855 5.524 13.282 1.00 0.00 O ATOM 808 CB CYS A 56 -4.817 4.773 10.669 1.00 0.00 C ATOM 809 SG CYS A 56 -4.616 5.443 9.002 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.154 3.489 13.389 1.00 0.00 O ATOM 0 H CYS A 56 -3.729 2.570 10.199 1.00 0.00 H new ATOM 0 HA CYS A 56 -2.705 5.129 10.864 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.453 3.888 10.644 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.311 5.503 11.310 1.00 0.00 H new