USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=13 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 44 SER OG : rot 12:sc= 0.741! USER MOD Set 1.2: A 47 THR OG1 : rot -30:sc= 0.0389! USER MOD Set 2.1: A 33 ASN : amide:sc= -0.345 K(o=-0.73,f=-4.4!) USER MOD Set 2.2: A 36 ASN : amide:sc= -0.389 X(o=-0.73,f=-0.37) USER MOD Set 3.1: A 26 SER OG : rot -152:sc= 1.49 USER MOD Set 3.2: A 49 THR OG1 : rot 27:sc= -1.35! USER MOD Single : A 9 SER OG : rot -46:sc= 0.294 USER MOD Single : A 11 TYR OH : rot -19:sc= -1.03 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -180:sc= 0.93 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.327 USER MOD Single : A 28 ASN : amide:sc= -2.92! C(o=-2.9!,f=-2.7!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 29:sc= -1.11! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -7.44! C(o=-7.4!,f=-13!) USER MOD Single : A 45 ASN : amide:sc= -0.153 X(o=-0.15,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -12.6! C(o=-13!,f=-16!) USER MOD Single : A 55 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0205) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 5.716 4.993 -1.627 1.00 0.00 N ATOM 70 CA VAL A 6 5.154 3.659 -1.996 1.00 0.00 C ATOM 71 C VAL A 6 5.067 3.554 -3.519 1.00 0.00 C ATOM 72 O VAL A 6 4.737 4.505 -4.199 1.00 0.00 O ATOM 73 CB VAL A 6 3.757 3.483 -1.398 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.162 2.161 -1.888 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.854 3.460 0.129 1.00 0.00 C ATOM 0 HA VAL A 6 5.807 2.880 -1.603 1.00 0.00 H new ATOM 0 HB VAL A 6 3.120 4.311 -1.709 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.166 2.031 -1.464 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.095 2.173 -2.976 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.801 1.336 -1.573 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.859 3.335 0.555 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.489 2.631 0.441 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.283 4.398 0.480 1.00 0.00 H new ATOM 85 N ASP A 7 5.358 2.404 -4.063 1.00 0.00 N ATOM 86 CA ASP A 7 5.288 2.241 -5.543 1.00 0.00 C ATOM 87 C ASP A 7 3.965 1.567 -5.913 1.00 0.00 C ATOM 88 O ASP A 7 3.389 0.842 -5.125 1.00 0.00 O ATOM 89 CB ASP A 7 6.454 1.372 -6.018 1.00 0.00 C ATOM 90 CG ASP A 7 6.871 1.801 -7.426 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.173 2.617 -8.007 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.881 1.309 -7.900 1.00 0.00 O ATOM 0 H ASP A 7 5.641 1.571 -3.547 1.00 0.00 H new ATOM 0 HA ASP A 7 5.348 3.218 -6.022 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.296 1.469 -5.333 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.162 0.322 -6.018 1.00 0.00 H new ATOM 97 N CYS A 8 3.474 1.796 -7.102 1.00 0.00 N ATOM 98 CA CYS A 8 2.188 1.161 -7.498 1.00 0.00 C ATOM 99 C CYS A 8 2.148 0.965 -9.015 1.00 0.00 C ATOM 100 O CYS A 8 1.101 0.761 -9.597 1.00 0.00 O ATOM 101 CB CYS A 8 1.024 2.062 -7.058 1.00 0.00 C ATOM 102 SG CYS A 8 -0.438 1.078 -6.615 1.00 0.00 S ATOM 0 H CYS A 8 3.905 2.391 -7.810 1.00 0.00 H new ATOM 0 HA CYS A 8 2.099 0.188 -7.015 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.331 2.666 -6.204 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.771 2.752 -7.863 1.00 0.00 H new ATOM 107 N SER A 9 3.279 1.020 -9.661 1.00 0.00 N ATOM 108 CA SER A 9 3.302 0.828 -11.137 1.00 0.00 C ATOM 109 C SER A 9 3.506 -0.655 -11.463 1.00 0.00 C ATOM 110 O SER A 9 3.806 -1.015 -12.584 1.00 0.00 O ATOM 111 CB SER A 9 4.447 1.643 -11.738 1.00 0.00 C ATOM 112 OG SER A 9 4.267 1.739 -13.145 1.00 0.00 O ATOM 0 H SER A 9 4.188 1.190 -9.231 1.00 0.00 H new ATOM 0 HA SER A 9 2.354 1.162 -11.559 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.472 2.638 -11.294 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.403 1.169 -11.513 1.00 0.00 H new ATOM 0 HG SER A 9 4.044 0.856 -13.507 1.00 0.00 H new ATOM 118 N GLU A 10 3.365 -1.520 -10.493 1.00 0.00 N ATOM 119 CA GLU A 10 3.572 -2.975 -10.764 1.00 0.00 C ATOM 120 C GLU A 10 2.405 -3.808 -10.214 1.00 0.00 C ATOM 121 O GLU A 10 2.215 -4.945 -10.597 1.00 0.00 O ATOM 122 CB GLU A 10 4.867 -3.432 -10.094 1.00 0.00 C ATOM 123 CG GLU A 10 4.932 -2.875 -8.670 1.00 0.00 C ATOM 124 CD GLU A 10 5.821 -1.631 -8.649 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.029 -1.789 -8.713 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.280 -0.541 -8.572 1.00 0.00 O ATOM 0 H GLU A 10 3.117 -1.285 -9.532 1.00 0.00 H new ATOM 0 HA GLU A 10 3.628 -3.121 -11.843 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.912 -4.521 -10.072 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.727 -3.089 -10.669 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.930 -2.625 -8.320 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.328 -3.630 -7.991 1.00 0.00 H new ATOM 133 N TYR A 11 1.631 -3.265 -9.315 1.00 0.00 N ATOM 134 CA TYR A 11 0.503 -4.025 -8.740 1.00 0.00 C ATOM 135 C TYR A 11 -0.679 -3.998 -9.725 1.00 0.00 C ATOM 136 O TYR A 11 -0.703 -3.194 -10.635 1.00 0.00 O ATOM 137 CB TYR A 11 0.147 -3.369 -7.409 1.00 0.00 C ATOM 138 CG TYR A 11 1.300 -3.585 -6.449 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.343 -4.733 -5.646 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.334 -2.643 -6.373 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.418 -4.936 -4.770 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.405 -2.845 -5.494 1.00 0.00 C ATOM 143 CZ TYR A 11 3.447 -3.991 -4.694 1.00 0.00 C ATOM 144 OH TYR A 11 4.505 -4.190 -3.831 1.00 0.00 O ATOM 0 H TYR A 11 1.739 -2.317 -8.955 1.00 0.00 H new ATOM 0 HA TYR A 11 0.761 -5.070 -8.569 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.037 -2.304 -7.548 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.769 -3.801 -7.006 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.548 -5.461 -5.702 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.305 -1.759 -6.993 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.452 -5.822 -4.153 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.199 -2.115 -5.434 1.00 0.00 H new ATOM 0 HH TYR A 11 4.251 -4.845 -3.148 1.00 0.00 H new ATOM 154 N PRO A 12 -1.597 -4.916 -9.541 1.00 0.00 N ATOM 155 CA PRO A 12 -1.558 -5.888 -8.432 1.00 0.00 C ATOM 156 C PRO A 12 -0.428 -6.909 -8.597 1.00 0.00 C ATOM 157 O PRO A 12 0.185 -7.024 -9.640 1.00 0.00 O ATOM 158 CB PRO A 12 -2.916 -6.588 -8.521 1.00 0.00 C ATOM 159 CG PRO A 12 -3.390 -6.406 -9.981 1.00 0.00 C ATOM 160 CD PRO A 12 -2.745 -5.097 -10.457 1.00 0.00 C ATOM 0 HA PRO A 12 -1.374 -5.402 -7.474 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.828 -7.644 -8.267 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.628 -6.150 -7.821 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.080 -7.246 -10.603 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.477 -6.352 -10.038 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.421 -5.165 -11.496 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.442 -4.262 -10.395 1.00 0.00 H new ATOM 168 N LYS A 13 -0.154 -7.645 -7.552 1.00 0.00 N ATOM 169 CA LYS A 13 0.930 -8.665 -7.597 1.00 0.00 C ATOM 170 C LYS A 13 0.330 -10.049 -7.322 1.00 0.00 C ATOM 171 O LYS A 13 -0.630 -10.167 -6.587 1.00 0.00 O ATOM 172 CB LYS A 13 1.959 -8.337 -6.518 1.00 0.00 C ATOM 173 CG LYS A 13 3.358 -8.293 -7.136 1.00 0.00 C ATOM 174 CD LYS A 13 4.259 -7.384 -6.296 1.00 0.00 C ATOM 175 CE LYS A 13 5.644 -7.299 -6.940 1.00 0.00 C ATOM 176 NZ LYS A 13 6.673 -7.775 -5.973 1.00 0.00 N ATOM 0 H LYS A 13 -0.643 -7.580 -6.659 1.00 0.00 H new ATOM 0 HA LYS A 13 1.406 -8.662 -8.577 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.724 -7.377 -6.057 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.923 -9.087 -5.728 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.779 -9.298 -7.182 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.303 -7.923 -8.160 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.820 -6.389 -6.220 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.342 -7.774 -5.281 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.673 -7.905 -7.846 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.856 -6.272 -7.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.614 -7.717 -6.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.651 -7.179 -5.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.473 -8.761 -5.711 1.00 0.00 H new ATOM 190 N PRO A 14 0.910 -11.058 -7.925 1.00 0.00 N ATOM 191 CA PRO A 14 0.447 -12.453 -7.767 1.00 0.00 C ATOM 192 C PRO A 14 0.916 -13.041 -6.432 1.00 0.00 C ATOM 193 O PRO A 14 0.853 -14.234 -6.209 1.00 0.00 O ATOM 194 CB PRO A 14 1.097 -13.179 -8.946 1.00 0.00 C ATOM 195 CG PRO A 14 2.318 -12.326 -9.364 1.00 0.00 C ATOM 196 CD PRO A 14 2.067 -10.903 -8.835 1.00 0.00 C ATOM 0 HA PRO A 14 -0.639 -12.542 -7.760 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.405 -14.185 -8.661 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.395 -13.283 -9.773 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.238 -12.737 -8.947 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.433 -12.321 -10.448 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.939 -10.513 -8.309 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.847 -10.209 -9.646 1.00 0.00 H new ATOM 204 N ALA A 15 1.378 -12.212 -5.544 1.00 0.00 N ATOM 205 CA ALA A 15 1.845 -12.715 -4.221 1.00 0.00 C ATOM 206 C ALA A 15 2.687 -11.638 -3.534 1.00 0.00 C ATOM 207 O ALA A 15 3.609 -11.097 -4.113 1.00 0.00 O ATOM 208 CB ALA A 15 2.690 -13.973 -4.422 1.00 0.00 C ATOM 0 H ALA A 15 1.454 -11.203 -5.675 1.00 0.00 H new ATOM 0 HA ALA A 15 0.983 -12.954 -3.598 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.031 -14.340 -3.454 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.090 -14.740 -4.910 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.553 -13.736 -5.045 1.00 0.00 H new ATOM 214 N CYS A 16 2.379 -11.321 -2.306 1.00 0.00 N ATOM 215 CA CYS A 16 3.165 -10.279 -1.586 1.00 0.00 C ATOM 216 C CYS A 16 4.084 -10.938 -0.565 1.00 0.00 C ATOM 217 O CYS A 16 3.848 -12.045 -0.125 1.00 0.00 O ATOM 218 CB CYS A 16 2.224 -9.335 -0.837 1.00 0.00 C ATOM 219 SG CYS A 16 3.200 -7.995 -0.116 1.00 0.00 S ATOM 0 H CYS A 16 1.618 -11.738 -1.770 1.00 0.00 H new ATOM 0 HA CYS A 16 3.749 -9.722 -2.319 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.473 -8.932 -1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.689 -9.876 -0.056 1.00 0.00 H new ATOM 224 N THR A 17 5.114 -10.250 -0.156 1.00 0.00 N ATOM 225 CA THR A 17 6.020 -10.828 0.867 1.00 0.00 C ATOM 226 C THR A 17 5.204 -11.031 2.138 1.00 0.00 C ATOM 227 O THR A 17 4.125 -10.490 2.278 1.00 0.00 O ATOM 228 CB THR A 17 7.173 -9.859 1.150 1.00 0.00 C ATOM 229 OG1 THR A 17 6.655 -8.561 1.424 1.00 0.00 O ATOM 230 CG2 THR A 17 8.095 -9.795 -0.066 1.00 0.00 C ATOM 0 H THR A 17 5.364 -9.318 -0.486 1.00 0.00 H new ATOM 0 HA THR A 17 6.438 -11.772 0.517 1.00 0.00 H new ATOM 0 HB THR A 17 7.735 -10.211 2.015 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.395 -7.944 1.602 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.915 -9.106 0.135 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.497 -10.787 -0.271 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.532 -9.446 -0.932 1.00 0.00 H new ATOM 238 N LEU A 18 5.686 -11.799 3.065 1.00 0.00 N ATOM 239 CA LEU A 18 4.896 -12.007 4.304 1.00 0.00 C ATOM 240 C LEU A 18 5.398 -11.071 5.402 1.00 0.00 C ATOM 241 O LEU A 18 4.707 -10.818 6.368 1.00 0.00 O ATOM 242 CB LEU A 18 5.019 -13.462 4.760 1.00 0.00 C ATOM 243 CG LEU A 18 6.493 -13.867 4.796 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.835 -14.428 6.177 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.754 -14.938 3.734 1.00 0.00 C ATOM 0 H LEU A 18 6.581 -12.287 3.022 1.00 0.00 H new ATOM 0 HA LEU A 18 3.848 -11.786 4.101 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.574 -13.583 5.748 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.469 -14.114 4.081 1.00 0.00 H new ATOM 0 HG LEU A 18 7.114 -12.994 4.594 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.886 -14.717 6.202 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.649 -13.667 6.935 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.214 -15.301 6.379 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.805 -15.227 3.759 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.133 -15.810 3.937 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.511 -14.540 2.749 1.00 0.00 H new ATOM 257 N GLU A 19 6.585 -10.538 5.267 1.00 0.00 N ATOM 258 CA GLU A 19 7.078 -9.616 6.312 1.00 0.00 C ATOM 259 C GLU A 19 5.995 -8.570 6.544 1.00 0.00 C ATOM 260 O GLU A 19 5.436 -8.017 5.619 1.00 0.00 O ATOM 261 CB GLU A 19 8.401 -8.969 5.876 1.00 0.00 C ATOM 262 CG GLU A 19 8.179 -7.951 4.752 1.00 0.00 C ATOM 263 CD GLU A 19 8.980 -8.368 3.516 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.845 -9.217 3.652 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.712 -7.831 2.454 1.00 0.00 O ATOM 0 H GLU A 19 7.221 -10.703 4.487 1.00 0.00 H new ATOM 0 HA GLU A 19 7.280 -10.152 7.240 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.866 -8.476 6.730 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.092 -9.741 5.539 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.119 -7.890 4.507 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.488 -6.959 5.080 1.00 0.00 H new ATOM 272 N TYR A 20 5.648 -8.340 7.768 1.00 0.00 N ATOM 273 CA TYR A 20 4.549 -7.374 8.045 1.00 0.00 C ATOM 274 C TYR A 20 5.049 -5.937 8.009 1.00 0.00 C ATOM 275 O TYR A 20 5.987 -5.555 8.682 1.00 0.00 O ATOM 276 CB TYR A 20 3.911 -7.666 9.400 1.00 0.00 C ATOM 277 CG TYR A 20 2.603 -6.911 9.523 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.711 -6.851 8.437 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.277 -6.272 10.727 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.503 -6.153 8.561 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.068 -5.577 10.847 1.00 0.00 C ATOM 282 CZ TYR A 20 0.182 -5.517 9.765 1.00 0.00 C ATOM 283 OH TYR A 20 -1.010 -4.831 9.887 1.00 0.00 O ATOM 0 H TYR A 20 6.070 -8.773 8.589 1.00 0.00 H new ATOM 0 HA TYR A 20 3.800 -7.494 7.262 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.735 -8.736 9.507 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.588 -7.373 10.202 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.958 -7.343 7.508 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.959 -6.316 11.563 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.181 -6.106 7.727 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.818 -5.086 11.776 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.077 -4.449 10.787 1.00 0.00 H new ATOM 293 N ARG A 21 4.384 -5.150 7.226 1.00 0.00 N ATOM 294 CA ARG A 21 4.715 -3.706 7.080 1.00 0.00 C ATOM 295 C ARG A 21 3.466 -3.031 6.524 1.00 0.00 C ATOM 296 O ARG A 21 3.404 -2.738 5.351 1.00 0.00 O ATOM 297 CB ARG A 21 5.870 -3.529 6.091 1.00 0.00 C ATOM 298 CG ARG A 21 7.145 -4.132 6.672 1.00 0.00 C ATOM 299 CD ARG A 21 7.532 -3.377 7.946 1.00 0.00 C ATOM 300 NE ARG A 21 8.952 -2.938 7.849 1.00 0.00 N ATOM 301 CZ ARG A 21 9.505 -2.292 8.839 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.688 -2.887 9.987 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.872 -1.050 8.682 1.00 0.00 N ATOM 0 H ARG A 21 3.594 -5.455 6.658 1.00 0.00 H new ATOM 0 HA ARG A 21 5.015 -3.275 8.035 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.627 -4.012 5.144 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.021 -2.470 5.880 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.992 -5.188 6.895 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.953 -4.074 5.942 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.881 -2.513 8.082 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.397 -4.018 8.817 1.00 0.00 H new ATOM 0 HE ARG A 21 9.492 -3.142 7.008 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.399 -3.857 10.110 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.120 -2.381 10.760 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.727 -0.585 7.786 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.304 -0.544 9.455 1.00 0.00 H new ATOM 317 N PRO A 22 2.496 -2.848 7.385 1.00 0.00 N ATOM 318 CA PRO A 22 1.183 -2.269 7.018 1.00 0.00 C ATOM 319 C PRO A 22 1.264 -0.806 6.609 1.00 0.00 C ATOM 320 O PRO A 22 2.025 -0.043 7.149 1.00 0.00 O ATOM 321 CB PRO A 22 0.351 -2.424 8.298 1.00 0.00 C ATOM 322 CG PRO A 22 1.354 -2.602 9.455 1.00 0.00 C ATOM 323 CD PRO A 22 2.635 -3.167 8.823 1.00 0.00 C ATOM 0 HA PRO A 22 0.758 -2.771 6.149 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.277 -1.548 8.461 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.314 -3.284 8.226 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.550 -1.651 9.951 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.960 -3.281 10.212 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.527 -2.707 9.249 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.721 -4.241 8.987 1.00 0.00 H new ATOM 331 N LEU A 23 0.455 -0.410 5.659 1.00 0.00 N ATOM 332 CA LEU A 23 0.451 1.009 5.231 1.00 0.00 C ATOM 333 C LEU A 23 -0.998 1.502 5.237 1.00 0.00 C ATOM 334 O LEU A 23 -1.886 0.833 4.753 1.00 0.00 O ATOM 335 CB LEU A 23 1.058 1.109 3.838 1.00 0.00 C ATOM 336 CG LEU A 23 2.489 0.584 3.905 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.599 -0.709 3.105 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.438 1.622 3.323 1.00 0.00 C ATOM 0 H LEU A 23 -0.201 -1.014 5.165 1.00 0.00 H new ATOM 0 HA LEU A 23 1.043 1.627 5.906 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.473 0.528 3.125 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.048 2.142 3.492 1.00 0.00 H new ATOM 0 HG LEU A 23 2.754 0.390 4.944 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.622 -1.082 3.155 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.921 -1.454 3.522 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.333 -0.517 2.066 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.461 1.247 3.371 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.171 1.817 2.284 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.363 2.546 3.897 1.00 0.00 H new ATOM 350 N CYS A 24 -1.254 2.648 5.808 1.00 0.00 N ATOM 351 CA CYS A 24 -2.660 3.145 5.864 1.00 0.00 C ATOM 352 C CYS A 24 -2.964 4.019 4.644 1.00 0.00 C ATOM 353 O CYS A 24 -2.079 4.489 3.958 1.00 0.00 O ATOM 354 CB CYS A 24 -2.875 3.951 7.149 1.00 0.00 C ATOM 355 SG CYS A 24 -4.636 4.322 7.352 1.00 0.00 S ATOM 0 H CYS A 24 -0.557 3.258 6.235 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.336 2.290 5.859 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.511 3.387 8.008 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.301 4.877 7.109 1.00 0.00 H new ATOM 360 N GLY A 25 -4.222 4.215 4.369 1.00 0.00 N ATOM 361 CA GLY A 25 -4.639 5.031 3.194 1.00 0.00 C ATOM 362 C GLY A 25 -5.288 6.340 3.639 1.00 0.00 C ATOM 363 O GLY A 25 -5.469 6.589 4.815 1.00 0.00 O ATOM 0 H GLY A 25 -4.994 3.837 4.919 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.772 5.245 2.569 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.340 4.463 2.583 1.00 0.00 H new ATOM 367 N SER A 26 -5.647 7.175 2.701 1.00 0.00 N ATOM 368 CA SER A 26 -6.297 8.467 3.058 1.00 0.00 C ATOM 369 C SER A 26 -7.703 8.179 3.583 1.00 0.00 C ATOM 370 O SER A 26 -8.275 8.954 4.323 1.00 0.00 O ATOM 371 CB SER A 26 -6.384 9.362 1.818 1.00 0.00 C ATOM 372 OG SER A 26 -6.156 8.581 0.656 1.00 0.00 O ATOM 0 H SER A 26 -5.518 7.017 1.702 1.00 0.00 H new ATOM 0 HA SER A 26 -5.711 8.978 3.822 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.365 9.835 1.765 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.647 10.163 1.882 1.00 0.00 H new ATOM 0 HG SER A 26 -5.780 9.147 -0.050 1.00 0.00 H new ATOM 378 N ASP A 27 -8.260 7.058 3.210 1.00 0.00 N ATOM 379 CA ASP A 27 -9.623 6.706 3.695 1.00 0.00 C ATOM 380 C ASP A 27 -9.527 6.207 5.139 1.00 0.00 C ATOM 381 O ASP A 27 -10.526 5.982 5.793 1.00 0.00 O ATOM 382 CB ASP A 27 -10.214 5.606 2.810 1.00 0.00 C ATOM 383 CG ASP A 27 -9.302 4.378 2.839 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.184 4.505 3.310 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.738 3.331 2.389 1.00 0.00 O ATOM 0 H ASP A 27 -7.829 6.372 2.590 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.267 7.585 3.652 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.211 5.339 3.161 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.322 5.967 1.787 1.00 0.00 H new ATOM 390 N ASN A 28 -8.327 6.038 5.636 1.00 0.00 N ATOM 391 CA ASN A 28 -8.143 5.562 7.038 1.00 0.00 C ATOM 392 C ASN A 28 -8.271 4.038 7.092 1.00 0.00 C ATOM 393 O ASN A 28 -8.655 3.474 8.098 1.00 0.00 O ATOM 394 CB ASN A 28 -9.198 6.197 7.943 1.00 0.00 C ATOM 395 CG ASN A 28 -9.406 7.658 7.539 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.519 8.141 7.513 1.00 0.00 O ATOM 397 ND2 ASN A 28 -8.370 8.386 7.219 1.00 0.00 N ATOM 0 H ASN A 28 -7.461 6.211 5.125 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.150 5.851 7.383 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.137 5.650 7.864 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.882 6.138 8.984 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.496 9.361 6.947 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.435 7.980 7.241 1.00 0.00 H new ATOM 404 N LYS A 29 -7.949 3.367 6.022 1.00 0.00 N ATOM 405 CA LYS A 29 -8.046 1.889 6.015 1.00 0.00 C ATOM 406 C LYS A 29 -6.647 1.291 6.159 1.00 0.00 C ATOM 407 O LYS A 29 -5.706 1.737 5.533 1.00 0.00 O ATOM 408 CB LYS A 29 -8.652 1.434 4.691 1.00 0.00 C ATOM 409 CG LYS A 29 -8.918 -0.061 4.766 1.00 0.00 C ATOM 410 CD LYS A 29 -9.731 -0.505 3.549 1.00 0.00 C ATOM 411 CE LYS A 29 -11.209 -0.188 3.780 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.949 -1.450 4.062 1.00 0.00 N ATOM 0 H LYS A 29 -7.622 3.784 5.151 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.674 1.557 6.842 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.578 1.973 4.494 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.973 1.656 3.868 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.975 -0.606 4.803 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.459 -0.298 5.682 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.374 0.005 2.654 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.599 -1.574 3.381 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.317 0.504 4.615 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.628 0.304 2.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.954 -1.235 4.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.855 -2.096 3.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.554 -1.901 4.912 1.00 0.00 H new ATOM 426 N THR A 30 -6.497 0.286 6.976 1.00 0.00 N ATOM 427 CA THR A 30 -5.151 -0.327 7.144 1.00 0.00 C ATOM 428 C THR A 30 -4.956 -1.434 6.109 1.00 0.00 C ATOM 429 O THR A 30 -5.834 -2.237 5.862 1.00 0.00 O ATOM 430 CB THR A 30 -5.019 -0.924 8.548 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.985 0.125 9.506 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.725 -1.747 8.639 1.00 0.00 C ATOM 0 H THR A 30 -7.242 -0.135 7.531 1.00 0.00 H new ATOM 0 HA THR A 30 -4.393 0.444 7.005 1.00 0.00 H new ATOM 0 HB THR A 30 -5.872 -1.572 8.749 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.483 0.897 9.164 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.633 -2.171 9.639 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.753 -2.552 7.905 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.869 -1.103 8.438 1.00 0.00 H new ATOM 440 N TYR A 31 -3.795 -1.494 5.526 1.00 0.00 N ATOM 441 CA TYR A 31 -3.501 -2.552 4.528 1.00 0.00 C ATOM 442 C TYR A 31 -2.402 -3.444 5.103 1.00 0.00 C ATOM 443 O TYR A 31 -1.455 -2.956 5.691 1.00 0.00 O ATOM 444 CB TYR A 31 -3.047 -1.918 3.206 1.00 0.00 C ATOM 445 CG TYR A 31 -4.166 -1.068 2.653 1.00 0.00 C ATOM 446 CD1 TYR A 31 -5.283 -1.682 2.074 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.091 0.327 2.722 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.325 -0.899 1.564 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.133 1.110 2.212 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.250 0.497 1.633 1.00 0.00 C ATOM 451 OH TYR A 31 -7.277 1.270 1.132 1.00 0.00 O ATOM 0 H TYR A 31 -3.028 -0.846 5.702 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.393 -3.144 4.323 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.157 -1.309 3.367 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.776 -2.694 2.491 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.341 -2.759 2.021 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.229 0.800 3.169 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.187 -1.372 1.117 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.075 2.187 2.265 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.066 2.218 1.261 1.00 0.00 H new ATOM 461 N GLY A 32 -2.527 -4.743 4.967 1.00 0.00 N ATOM 462 CA GLY A 32 -1.494 -5.653 5.540 1.00 0.00 C ATOM 463 C GLY A 32 -0.112 -5.055 5.315 1.00 0.00 C ATOM 464 O GLY A 32 0.692 -4.961 6.220 1.00 0.00 O ATOM 0 H GLY A 32 -3.297 -5.207 4.486 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.671 -5.797 6.606 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.558 -6.635 5.071 1.00 0.00 H new ATOM 468 N ASN A 33 0.171 -4.627 4.119 1.00 0.00 N ATOM 469 CA ASN A 33 1.497 -4.018 3.870 1.00 0.00 C ATOM 470 C ASN A 33 1.519 -3.310 2.518 1.00 0.00 C ATOM 471 O ASN A 33 0.499 -2.900 2.001 1.00 0.00 O ATOM 472 CB ASN A 33 2.592 -5.092 3.961 1.00 0.00 C ATOM 473 CG ASN A 33 2.343 -6.209 2.946 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.530 -6.071 2.053 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.020 -7.324 3.054 1.00 0.00 N ATOM 0 H ASN A 33 -0.453 -4.673 3.313 1.00 0.00 H new ATOM 0 HA ASN A 33 1.693 -3.267 4.635 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.567 -4.640 3.779 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.617 -5.508 4.968 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.866 -8.081 2.387 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.701 -7.436 3.805 1.00 0.00 H new ATOM 482 N LYS A 34 2.682 -3.104 1.978 1.00 0.00 N ATOM 483 CA LYS A 34 2.797 -2.356 0.703 1.00 0.00 C ATOM 484 C LYS A 34 1.928 -2.953 -0.410 1.00 0.00 C ATOM 485 O LYS A 34 1.275 -2.234 -1.134 1.00 0.00 O ATOM 486 CB LYS A 34 4.258 -2.357 0.256 1.00 0.00 C ATOM 487 CG LYS A 34 4.670 -3.778 -0.140 1.00 0.00 C ATOM 488 CD LYS A 34 6.142 -3.778 -0.556 1.00 0.00 C ATOM 489 CE LYS A 34 6.288 -3.057 -1.896 1.00 0.00 C ATOM 490 NZ LYS A 34 7.148 -1.852 -1.723 1.00 0.00 N ATOM 0 H LYS A 34 3.567 -3.426 2.370 1.00 0.00 H new ATOM 0 HA LYS A 34 2.443 -1.341 0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.392 -1.680 -0.588 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.896 -1.993 1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.516 -4.460 0.696 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.048 -4.134 -0.961 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.747 -3.283 0.204 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.509 -4.801 -0.639 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.727 -3.727 -2.635 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.308 -2.766 -2.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.247 -1.362 -2.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.711 -1.210 -1.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.087 -2.142 -1.382 1.00 0.00 H new ATOM 504 N CYS A 35 1.926 -4.242 -0.584 1.00 0.00 N ATOM 505 CA CYS A 35 1.109 -4.820 -1.680 1.00 0.00 C ATOM 506 C CYS A 35 -0.371 -4.631 -1.372 1.00 0.00 C ATOM 507 O CYS A 35 -1.090 -3.990 -2.107 1.00 0.00 O ATOM 508 CB CYS A 35 1.417 -6.305 -1.815 1.00 0.00 C ATOM 509 SG CYS A 35 3.182 -6.592 -1.558 1.00 0.00 S ATOM 0 H CYS A 35 2.449 -4.913 -0.021 1.00 0.00 H new ATOM 0 HA CYS A 35 1.349 -4.313 -2.615 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.837 -6.873 -1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.122 -6.658 -2.803 1.00 0.00 H new ATOM 514 N ASN A 36 -0.838 -5.180 -0.290 1.00 0.00 N ATOM 515 CA ASN A 36 -2.277 -5.021 0.053 1.00 0.00 C ATOM 516 C ASN A 36 -2.642 -3.530 0.058 1.00 0.00 C ATOM 517 O ASN A 36 -3.801 -3.168 0.004 1.00 0.00 O ATOM 518 CB ASN A 36 -2.544 -5.632 1.428 1.00 0.00 C ATOM 519 CG ASN A 36 -2.441 -7.154 1.319 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.438 -7.838 1.198 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.265 -7.713 1.358 1.00 0.00 N ATOM 0 H ASN A 36 -0.289 -5.730 0.371 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.889 -5.534 -0.689 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.824 -5.256 2.154 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.534 -5.345 1.783 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.180 -8.727 1.287 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.430 -7.137 1.460 1.00 0.00 H new ATOM 528 N PHE A 37 -1.665 -2.660 0.125 1.00 0.00 N ATOM 529 CA PHE A 37 -1.959 -1.197 0.135 1.00 0.00 C ATOM 530 C PHE A 37 -2.154 -0.684 -1.296 1.00 0.00 C ATOM 531 O PHE A 37 -3.224 -0.274 -1.705 1.00 0.00 O ATOM 532 CB PHE A 37 -0.764 -0.446 0.741 1.00 0.00 C ATOM 533 CG PHE A 37 -0.902 1.021 0.452 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.160 1.602 0.510 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.212 1.782 0.098 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.323 2.961 0.216 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.059 3.141 -0.196 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.213 3.731 -0.138 1.00 0.00 C ATOM 0 H PHE A 37 -0.675 -2.902 0.173 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.865 -1.030 0.718 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.722 -0.614 1.817 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.168 -0.825 0.323 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.017 1.004 0.783 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.189 1.324 0.051 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.303 3.412 0.263 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.919 3.736 -0.467 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.333 4.780 -0.367 1.00 0.00 H new ATOM 548 N CYS A 38 -1.085 -0.666 -2.021 1.00 0.00 N ATOM 549 CA CYS A 38 -1.086 -0.153 -3.416 1.00 0.00 C ATOM 550 C CYS A 38 -2.126 -0.888 -4.263 1.00 0.00 C ATOM 551 O CYS A 38 -2.859 -0.267 -4.989 1.00 0.00 O ATOM 552 CB CYS A 38 0.327 -0.318 -4.005 1.00 0.00 C ATOM 553 SG CYS A 38 0.265 -0.628 -5.790 1.00 0.00 S ATOM 0 H CYS A 38 -0.176 -0.996 -1.698 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.356 0.903 -3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.912 0.581 -3.810 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.836 -1.144 -3.508 1.00 0.00 H new ATOM 558 N ASN A 39 -2.204 -2.192 -4.200 1.00 0.00 N ATOM 559 CA ASN A 39 -3.218 -2.892 -5.030 1.00 0.00 C ATOM 560 C ASN A 39 -4.530 -2.128 -4.896 1.00 0.00 C ATOM 561 O ASN A 39 -5.327 -2.059 -5.807 1.00 0.00 O ATOM 562 CB ASN A 39 -3.386 -4.323 -4.528 1.00 0.00 C ATOM 563 CG ASN A 39 -2.012 -4.962 -4.321 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.004 -4.392 -4.681 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.931 -6.135 -3.753 1.00 0.00 N ATOM 0 H ASN A 39 -1.618 -2.791 -3.618 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.909 -2.929 -6.075 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.944 -4.327 -3.592 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.964 -4.905 -5.246 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.020 -6.572 -3.612 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.779 -6.615 -3.450 1.00 0.00 H new ATOM 572 N ALA A 40 -4.717 -1.505 -3.768 1.00 0.00 N ATOM 573 CA ALA A 40 -5.931 -0.682 -3.555 1.00 0.00 C ATOM 574 C ALA A 40 -5.771 0.572 -4.412 1.00 0.00 C ATOM 575 O ALA A 40 -6.639 0.945 -5.170 1.00 0.00 O ATOM 576 CB ALA A 40 -6.018 -0.293 -2.077 1.00 0.00 C ATOM 0 H ALA A 40 -4.072 -1.533 -2.978 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.836 -1.225 -3.827 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.909 0.313 -1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.074 -1.194 -1.466 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.133 0.280 -1.799 1.00 0.00 H new ATOM 582 N VAL A 41 -4.633 1.200 -4.299 1.00 0.00 N ATOM 583 CA VAL A 41 -4.336 2.421 -5.103 1.00 0.00 C ATOM 584 C VAL A 41 -4.578 2.146 -6.593 1.00 0.00 C ATOM 585 O VAL A 41 -5.392 2.782 -7.226 1.00 0.00 O ATOM 586 CB VAL A 41 -2.863 2.782 -4.911 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.469 3.912 -5.869 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.630 3.222 -3.467 1.00 0.00 C ATOM 0 H VAL A 41 -3.882 0.913 -3.671 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.984 3.234 -4.776 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.249 1.908 -5.127 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.418 4.162 -5.724 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.627 3.588 -6.898 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.082 4.791 -5.667 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.580 3.479 -3.330 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.249 4.092 -3.248 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.895 2.409 -2.792 1.00 0.00 H new ATOM 598 N VAL A 42 -3.845 1.224 -7.158 1.00 0.00 N ATOM 599 CA VAL A 42 -3.982 0.911 -8.600 1.00 0.00 C ATOM 600 C VAL A 42 -5.402 0.426 -8.928 1.00 0.00 C ATOM 601 O VAL A 42 -5.849 0.540 -10.053 1.00 0.00 O ATOM 602 CB VAL A 42 -2.936 -0.157 -8.963 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.868 -1.239 -7.883 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.294 -0.797 -10.296 1.00 0.00 C ATOM 0 H VAL A 42 -3.146 0.667 -6.667 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.811 1.811 -9.190 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.962 0.328 -9.036 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.122 -1.984 -8.160 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.592 -0.786 -6.931 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.842 -1.719 -7.787 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.550 -1.553 -10.548 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.276 -1.265 -10.223 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.313 -0.033 -11.073 1.00 0.00 H new ATOM 614 N GLU A 43 -6.127 -0.096 -7.976 1.00 0.00 N ATOM 615 CA GLU A 43 -7.510 -0.553 -8.275 1.00 0.00 C ATOM 616 C GLU A 43 -8.484 0.592 -7.992 1.00 0.00 C ATOM 617 O GLU A 43 -9.645 0.540 -8.346 1.00 0.00 O ATOM 618 CB GLU A 43 -7.861 -1.757 -7.398 1.00 0.00 C ATOM 619 CG GLU A 43 -8.671 -2.757 -8.216 1.00 0.00 C ATOM 620 CD GLU A 43 -8.778 -4.078 -7.451 1.00 0.00 C ATOM 621 OE1 GLU A 43 -8.470 -4.085 -6.271 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.168 -5.062 -8.059 1.00 0.00 O ATOM 0 H GLU A 43 -5.822 -0.224 -7.011 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.580 -0.847 -9.322 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.951 -2.227 -7.025 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.433 -1.434 -6.528 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.666 -2.359 -8.415 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.195 -2.922 -9.182 1.00 0.00 H new ATOM 629 N SER A 44 -8.014 1.625 -7.348 1.00 0.00 N ATOM 630 CA SER A 44 -8.900 2.778 -7.028 1.00 0.00 C ATOM 631 C SER A 44 -8.603 3.942 -7.979 1.00 0.00 C ATOM 632 O SER A 44 -8.880 5.084 -7.670 1.00 0.00 O ATOM 633 CB SER A 44 -8.638 3.232 -5.587 1.00 0.00 C ATOM 634 OG SER A 44 -9.137 4.552 -5.411 1.00 0.00 O ATOM 0 H SER A 44 -7.050 1.720 -7.029 1.00 0.00 H new ATOM 0 HA SER A 44 -9.940 2.473 -7.141 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.122 2.552 -4.886 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.570 3.203 -5.373 1.00 0.00 H new ATOM 0 HG SER A 44 -9.698 4.795 -6.177 1.00 0.00 H new ATOM 640 N ASN A 45 -8.029 3.675 -9.123 1.00 0.00 N ATOM 641 CA ASN A 45 -7.709 4.787 -10.058 1.00 0.00 C ATOM 642 C ASN A 45 -6.749 5.738 -9.349 1.00 0.00 C ATOM 643 O ASN A 45 -6.894 6.944 -9.387 1.00 0.00 O ATOM 644 CB ASN A 45 -8.992 5.525 -10.433 1.00 0.00 C ATOM 645 CG ASN A 45 -9.856 4.635 -11.321 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.933 4.839 -12.516 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.518 3.650 -10.785 1.00 0.00 N ATOM 0 H ASN A 45 -7.771 2.743 -9.446 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.251 4.401 -10.969 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.541 5.800 -9.533 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.751 6.451 -10.955 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.101 3.050 -11.369 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.454 3.478 -9.782 1.00 0.00 H new ATOM 654 N GLY A 46 -5.777 5.181 -8.687 1.00 0.00 N ATOM 655 CA GLY A 46 -4.786 5.997 -7.935 1.00 0.00 C ATOM 656 C GLY A 46 -5.469 7.190 -7.266 1.00 0.00 C ATOM 657 O GLY A 46 -4.856 8.209 -7.022 1.00 0.00 O ATOM 0 H GLY A 46 -5.624 4.174 -8.634 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.297 5.381 -7.180 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.008 6.349 -8.612 1.00 0.00 H new ATOM 661 N THR A 47 -6.725 7.062 -6.935 1.00 0.00 N ATOM 662 CA THR A 47 -7.423 8.180 -6.245 1.00 0.00 C ATOM 663 C THR A 47 -7.132 8.063 -4.748 1.00 0.00 C ATOM 664 O THR A 47 -7.323 8.991 -3.986 1.00 0.00 O ATOM 665 CB THR A 47 -8.932 8.082 -6.489 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.414 6.848 -5.976 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.217 8.160 -7.991 1.00 0.00 C ATOM 0 H THR A 47 -7.295 6.235 -7.112 1.00 0.00 H new ATOM 0 HA THR A 47 -7.073 9.139 -6.627 1.00 0.00 H new ATOM 0 HB THR A 47 -9.435 8.907 -5.985 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.708 6.171 -6.035 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.291 8.090 -8.162 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.848 9.108 -8.383 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.714 7.337 -8.500 1.00 0.00 H new ATOM 675 N LEU A 48 -6.662 6.917 -4.330 1.00 0.00 N ATOM 676 CA LEU A 48 -6.336 6.694 -2.905 1.00 0.00 C ATOM 677 C LEU A 48 -4.973 7.328 -2.609 1.00 0.00 C ATOM 678 O LEU A 48 -4.215 7.635 -3.508 1.00 0.00 O ATOM 679 CB LEU A 48 -6.295 5.170 -2.678 1.00 0.00 C ATOM 680 CG LEU A 48 -5.249 4.787 -1.625 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.804 5.069 -0.233 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.925 3.300 -1.759 1.00 0.00 C ATOM 0 H LEU A 48 -6.490 6.114 -4.935 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.075 7.145 -2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.278 4.822 -2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.068 4.667 -3.618 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.342 5.372 -1.775 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.061 4.797 0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.039 6.130 -0.143 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.709 4.482 -0.076 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.181 3.021 -1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.831 2.715 -1.604 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.531 3.102 -2.756 1.00 0.00 H new ATOM 694 N THR A 49 -4.646 7.512 -1.359 1.00 0.00 N ATOM 695 CA THR A 49 -3.331 8.106 -1.024 1.00 0.00 C ATOM 696 C THR A 49 -2.838 7.582 0.318 1.00 0.00 C ATOM 697 O THR A 49 -3.540 7.598 1.309 1.00 0.00 O ATOM 698 CB THR A 49 -3.450 9.619 -0.945 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.438 9.974 0.009 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.836 10.156 -2.313 1.00 0.00 C ATOM 0 H THR A 49 -5.235 7.276 -0.560 1.00 0.00 H new ATOM 0 HA THR A 49 -2.622 7.830 -1.805 1.00 0.00 H new ATOM 0 HB THR A 49 -2.496 10.048 -0.639 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.508 9.269 0.686 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.924 11.241 -2.266 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.070 9.885 -3.040 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.791 9.727 -2.616 1.00 0.00 H new ATOM 708 N LEU A 50 -1.620 7.145 0.346 1.00 0.00 N ATOM 709 CA LEU A 50 -1.022 6.640 1.598 1.00 0.00 C ATOM 710 C LEU A 50 -0.928 7.807 2.579 1.00 0.00 C ATOM 711 O LEU A 50 -0.695 8.933 2.187 1.00 0.00 O ATOM 712 CB LEU A 50 0.382 6.137 1.257 1.00 0.00 C ATOM 713 CG LEU A 50 1.227 5.936 2.511 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.853 4.606 3.164 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.697 5.909 2.087 1.00 0.00 C ATOM 0 H LEU A 50 -1.001 7.116 -0.464 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.614 5.839 2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.309 5.196 0.712 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.874 6.851 0.596 1.00 0.00 H new ATOM 0 HG LEU A 50 1.055 6.741 3.226 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.455 4.459 4.061 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.203 4.617 3.434 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.040 3.792 2.464 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.326 5.766 2.965 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.859 5.089 1.387 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.954 6.853 1.606 1.00 0.00 H new ATOM 727 N SER A 51 -1.086 7.561 3.843 1.00 0.00 N ATOM 728 CA SER A 51 -0.979 8.678 4.819 1.00 0.00 C ATOM 729 C SER A 51 0.255 8.435 5.685 1.00 0.00 C ATOM 730 O SER A 51 0.767 9.330 6.327 1.00 0.00 O ATOM 731 CB SER A 51 -2.228 8.736 5.707 1.00 0.00 C ATOM 732 OG SER A 51 -2.600 10.092 5.903 1.00 0.00 O ATOM 0 H SER A 51 -1.283 6.644 4.243 1.00 0.00 H new ATOM 0 HA SER A 51 -0.894 9.626 4.287 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.046 8.186 5.241 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.029 8.259 6.667 1.00 0.00 H new ATOM 0 HG SER A 51 -3.399 10.133 6.469 1.00 0.00 H new ATOM 738 N HIS A 52 0.736 7.220 5.695 1.00 0.00 N ATOM 739 CA HIS A 52 1.934 6.881 6.504 1.00 0.00 C ATOM 740 C HIS A 52 2.146 5.372 6.459 1.00 0.00 C ATOM 741 O HIS A 52 1.241 4.614 6.174 1.00 0.00 O ATOM 742 CB HIS A 52 1.705 7.277 7.961 1.00 0.00 C ATOM 743 CG HIS A 52 0.634 6.384 8.526 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.556 6.063 9.871 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.383 5.696 7.916 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.475 5.207 10.021 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.079 4.954 8.863 1.00 0.00 N ATOM 0 H HIS A 52 0.341 6.441 5.168 1.00 0.00 H new ATOM 0 HA HIS A 52 2.798 7.411 6.103 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.627 7.174 8.533 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.403 8.322 8.028 1.00 0.00 H new ATOM 0 HD1 HIS A 52 1.166 6.410 10.611 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.609 5.726 6.860 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.774 4.779 10.966 1.00 0.00 H new ATOM 755 N PHE A 53 3.320 4.933 6.770 1.00 0.00 N ATOM 756 CA PHE A 53 3.579 3.469 6.783 1.00 0.00 C ATOM 757 C PHE A 53 2.847 2.850 7.980 1.00 0.00 C ATOM 758 O PHE A 53 1.997 3.472 8.586 1.00 0.00 O ATOM 759 CB PHE A 53 5.082 3.218 6.906 1.00 0.00 C ATOM 760 CG PHE A 53 5.724 3.415 5.558 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.457 4.575 4.824 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.583 2.440 5.039 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.048 4.764 3.574 1.00 0.00 C ATOM 764 CE2 PHE A 53 7.178 2.628 3.787 1.00 0.00 C ATOM 765 CZ PHE A 53 6.911 3.790 3.054 1.00 0.00 C ATOM 0 H PHE A 53 4.117 5.520 7.017 1.00 0.00 H new ATOM 0 HA PHE A 53 3.219 3.017 5.859 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.519 3.901 7.635 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.266 2.206 7.267 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.792 5.326 5.225 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.787 1.543 5.605 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.840 5.660 3.008 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.843 1.877 3.386 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.370 3.936 2.087 1.00 0.00 H new ATOM 775 N GLY A 54 3.157 1.630 8.318 1.00 0.00 N ATOM 776 CA GLY A 54 2.475 0.969 9.465 1.00 0.00 C ATOM 777 C GLY A 54 0.960 0.967 9.248 1.00 0.00 C ATOM 778 O GLY A 54 0.466 1.301 8.189 1.00 0.00 O ATOM 0 H GLY A 54 3.858 1.059 7.846 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.836 -0.054 9.572 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.717 1.491 10.391 1.00 0.00 H new ATOM 782 N LYS A 55 0.225 0.594 10.254 1.00 0.00 N ATOM 783 CA LYS A 55 -1.230 0.554 10.160 1.00 0.00 C ATOM 784 C LYS A 55 -1.780 1.915 10.593 1.00 0.00 C ATOM 785 O LYS A 55 -1.135 2.667 11.297 1.00 0.00 O ATOM 786 CB LYS A 55 -1.692 -0.566 11.096 1.00 0.00 C ATOM 787 CG LYS A 55 -3.072 -0.283 11.636 1.00 0.00 C ATOM 788 CD LYS A 55 -3.899 -1.571 11.671 1.00 0.00 C ATOM 789 CE LYS A 55 -4.053 -2.038 13.119 1.00 0.00 C ATOM 790 NZ LYS A 55 -5.058 -1.184 13.812 1.00 0.00 N ATOM 0 H LYS A 55 0.598 0.309 11.159 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.585 0.359 9.148 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.695 -1.515 10.560 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.988 -0.668 11.922 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.999 0.139 12.639 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.569 0.460 11.013 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.879 -1.399 11.227 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.412 -2.345 11.078 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.367 -3.081 13.144 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.094 -1.981 13.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.276 -1.591 14.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.674 -0.225 13.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.927 -1.138 13.242 1.00 0.00 H new ATOM 804 N CYS A 56 -2.964 2.224 10.178 1.00 0.00 N ATOM 805 CA CYS A 56 -3.579 3.527 10.554 1.00 0.00 C ATOM 806 C CYS A 56 -3.386 3.763 12.053 1.00 0.00 C ATOM 807 O CYS A 56 -3.639 4.872 12.495 1.00 0.00 O ATOM 808 CB CYS A 56 -5.075 3.500 10.231 1.00 0.00 C ATOM 809 SG CYS A 56 -5.323 2.855 8.558 1.00 0.00 S ATOM 810 OXT CYS A 56 -2.988 2.832 12.733 1.00 0.00 O ATOM 0 H CYS A 56 -3.544 1.628 9.588 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.102 4.330 9.992 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.602 2.877 10.954 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.493 4.504 10.310 1.00 0.00 H new