USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 378 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 Single : A 189 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 202 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 203 SER OG : rot 180:sc= 0 USER MOD Single : A 206 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 SER OG : rot 33:sc= 0.00229 USER MOD Single : B 8 HIS : no HE2:sc= 0.223 K(o=0.22,f=-3.8!) USER MOD Single : B 16 ASN : amide:sc= -2.69! C(o=-2.7!,f=-2.1!) USER MOD Single : B 22 ASN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : B 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc=-0.00314 USER MOD Single : B 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 188 10.082 -13.565 -8.129 1.00 0.00 N ATOM 2 CA ARG A 188 10.485 -14.686 -7.241 1.00 0.00 C ATOM 3 C ARG A 188 10.233 -14.346 -5.776 1.00 0.00 C ATOM 4 O ARG A 188 10.871 -13.454 -5.217 1.00 0.00 O ATOM 5 CB ARG A 188 11.970 -14.978 -7.468 1.00 0.00 C ATOM 6 CG ARG A 188 12.246 -15.771 -8.736 1.00 0.00 C ATOM 7 CD ARG A 188 13.542 -15.330 -9.397 1.00 0.00 C ATOM 8 NE ARG A 188 14.670 -15.363 -8.469 1.00 0.00 N ATOM 9 CZ ARG A 188 15.256 -16.484 -8.055 1.00 0.00 C ATOM 10 NH1 ARG A 188 14.824 -17.664 -8.481 1.00 0.00 N ATOM 11 NH2 ARG A 188 16.277 -16.425 -7.211 1.00 0.00 N ATOM 0 HA ARG A 188 9.888 -15.566 -7.481 1.00 0.00 H new ATOM 0 HB2 ARG A 188 12.515 -14.035 -7.513 1.00 0.00 H new ATOM 0 HB3 ARG A 188 12.358 -15.530 -6.612 1.00 0.00 H new ATOM 0 HG2 ARG A 188 12.301 -16.833 -8.498 1.00 0.00 H new ATOM 0 HG3 ARG A 188 11.418 -15.643 -9.434 1.00 0.00 H new ATOM 0 HD2 ARG A 188 13.754 -15.978 -10.248 1.00 0.00 H new ATOM 0 HD3 ARG A 188 13.424 -14.319 -9.788 1.00 0.00 H new ATOM 0 HE ARG A 188 15.029 -14.475 -8.118 1.00 0.00 H new ATOM 0 HH11 ARG A 188 14.038 -17.716 -9.130 1.00 0.00 H new ATOM 0 HH12 ARG A 188 15.277 -18.519 -8.160 1.00 0.00 H new ATOM 0 HH21 ARG A 188 16.613 -15.521 -6.879 1.00 0.00 H new ATOM 0 HH22 ARG A 188 16.726 -17.284 -6.893 1.00 0.00 H new ATOM 27 N ASN A 189 9.299 -15.063 -5.159 1.00 0.00 N ATOM 28 CA ASN A 189 8.963 -14.837 -3.758 1.00 0.00 C ATOM 29 C ASN A 189 8.464 -13.411 -3.542 1.00 0.00 C ATOM 30 O ASN A 189 9.238 -12.518 -3.196 1.00 0.00 O ATOM 31 CB ASN A 189 10.180 -15.110 -2.870 1.00 0.00 C ATOM 32 CG ASN A 189 9.880 -16.109 -1.769 1.00 0.00 C ATOM 33 OD1 ASN A 189 9.961 -17.320 -1.975 1.00 0.00 O ATOM 34 ND2 ASN A 189 9.529 -15.606 -0.592 1.00 0.00 N ATOM 0 H ASN A 189 8.762 -15.805 -5.607 1.00 0.00 H new ATOM 0 HA ASN A 189 8.163 -15.525 -3.484 1.00 0.00 H new ATOM 0 HB2 ASN A 189 10.998 -15.486 -3.485 1.00 0.00 H new ATOM 0 HB3 ASN A 189 10.519 -14.174 -2.425 1.00 0.00 H new ATOM 0 HD21 ASN A 189 9.314 -16.230 0.186 1.00 0.00 H new ATOM 0 HD22 ASN A 189 9.475 -14.595 -0.465 1.00 0.00 H new ATOM 41 N ARG A 190 7.168 -13.205 -3.748 1.00 0.00 N ATOM 42 CA ARG A 190 6.566 -11.888 -3.575 1.00 0.00 C ATOM 43 C ARG A 190 6.272 -11.613 -2.104 1.00 0.00 C ATOM 44 O ARG A 190 6.231 -12.533 -1.287 1.00 0.00 O ATOM 45 CB ARG A 190 5.279 -11.780 -4.395 1.00 0.00 C ATOM 46 CG ARG A 190 4.775 -10.356 -4.554 1.00 0.00 C ATOM 47 CD ARG A 190 5.843 -9.449 -5.146 1.00 0.00 C ATOM 48 NE ARG A 190 5.272 -8.428 -6.021 1.00 0.00 N ATOM 49 CZ ARG A 190 4.887 -8.658 -7.275 1.00 0.00 C ATOM 50 NH1 ARG A 190 5.009 -9.869 -7.801 1.00 0.00 N ATOM 51 NH2 ARG A 190 4.378 -7.673 -8.001 1.00 0.00 N ATOM 0 H ARG A 190 6.514 -13.933 -4.035 1.00 0.00 H new ATOM 0 HA ARG A 190 7.277 -11.142 -3.930 1.00 0.00 H new ATOM 0 HB2 ARG A 190 5.451 -12.208 -5.383 1.00 0.00 H new ATOM 0 HB3 ARG A 190 4.503 -12.380 -3.918 1.00 0.00 H new ATOM 0 HG2 ARG A 190 3.894 -10.350 -5.196 1.00 0.00 H new ATOM 0 HG3 ARG A 190 4.464 -9.969 -3.584 1.00 0.00 H new ATOM 0 HD2 ARG A 190 6.396 -8.967 -4.340 1.00 0.00 H new ATOM 0 HD3 ARG A 190 6.558 -10.050 -5.709 1.00 0.00 H new ATOM 0 HE ARG A 190 5.162 -7.484 -5.650 1.00 0.00 H new ATOM 0 HH11 ARG A 190 5.399 -10.630 -7.245 1.00 0.00 H new ATOM 0 HH12 ARG A 190 4.713 -10.040 -8.762 1.00 0.00 H new ATOM 0 HH21 ARG A 190 4.282 -6.740 -7.599 1.00 0.00 H new ATOM 0 HH22 ARG A 190 4.083 -7.847 -8.962 1.00 0.00 H new ATOM 65 N ARG A 191 6.067 -10.342 -1.774 1.00 0.00 N ATOM 66 CA ARG A 191 5.779 -9.947 -0.403 1.00 0.00 C ATOM 67 C ARG A 191 4.280 -9.980 -0.127 1.00 0.00 C ATOM 68 O ARG A 191 3.482 -9.466 -0.911 1.00 0.00 O ATOM 69 CB ARG A 191 6.323 -8.557 -0.109 1.00 0.00 C ATOM 70 CG ARG A 191 7.640 -8.235 -0.805 1.00 0.00 C ATOM 71 CD ARG A 191 7.734 -6.759 -1.154 1.00 0.00 C ATOM 72 NE ARG A 191 6.701 -6.356 -2.106 1.00 0.00 N ATOM 73 CZ ARG A 191 6.675 -5.170 -2.713 1.00 0.00 C ATOM 74 NH1 ARG A 191 7.620 -4.272 -2.470 1.00 0.00 N ATOM 75 NH2 ARG A 191 5.699 -4.885 -3.565 1.00 0.00 N ATOM 0 H ARG A 191 6.095 -9.569 -2.439 1.00 0.00 H new ATOM 0 HA ARG A 191 6.273 -10.664 0.253 1.00 0.00 H new ATOM 0 HB2 ARG A 191 5.579 -7.819 -0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 191 6.461 -8.454 0.967 1.00 0.00 H new ATOM 0 HG2 ARG A 191 8.473 -8.512 -0.158 1.00 0.00 H new ATOM 0 HG3 ARG A 191 7.729 -8.832 -1.713 1.00 0.00 H new ATOM 0 HD2 ARG A 191 7.641 -6.165 -0.245 1.00 0.00 H new ATOM 0 HD3 ARG A 191 8.717 -6.547 -1.574 1.00 0.00 H new ATOM 0 HE ARG A 191 5.957 -7.021 -2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 191 8.372 -4.487 -1.815 1.00 0.00 H new ATOM 0 HH12 ARG A 191 7.595 -3.366 -2.938 1.00 0.00 H new ATOM 0 HH21 ARG A 191 4.970 -5.573 -3.754 1.00 0.00 H new ATOM 0 HH22 ARG A 191 5.677 -3.978 -4.031 1.00 0.00 H new ATOM 89 N ARG A 192 3.903 -10.586 0.995 1.00 0.00 N ATOM 90 CA ARG A 192 2.499 -10.684 1.376 1.00 0.00 C ATOM 91 C ARG A 192 1.908 -9.299 1.620 1.00 0.00 C ATOM 92 O ARG A 192 1.867 -8.822 2.754 1.00 0.00 O ATOM 93 CB ARG A 192 2.353 -11.542 2.628 1.00 0.00 C ATOM 94 CG ARG A 192 1.036 -12.298 2.699 1.00 0.00 C ATOM 95 CD ARG A 192 1.225 -13.697 3.267 1.00 0.00 C ATOM 96 NE ARG A 192 0.434 -14.692 2.547 1.00 0.00 N ATOM 97 CZ ARG A 192 0.473 -15.998 2.805 1.00 0.00 C ATOM 98 NH1 ARG A 192 1.263 -16.468 3.763 1.00 0.00 N ATOM 99 NH2 ARG A 192 -0.278 -16.835 2.103 1.00 0.00 N ATOM 0 H ARG A 192 4.550 -11.016 1.656 1.00 0.00 H new ATOM 0 HA ARG A 192 1.953 -11.153 0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 192 3.175 -12.257 2.666 1.00 0.00 H new ATOM 0 HB3 ARG A 192 2.444 -10.905 3.508 1.00 0.00 H new ATOM 0 HG2 ARG A 192 0.331 -11.745 3.319 1.00 0.00 H new ATOM 0 HG3 ARG A 192 0.600 -12.365 1.702 1.00 0.00 H new ATOM 0 HD2 ARG A 192 2.280 -13.968 3.219 1.00 0.00 H new ATOM 0 HD3 ARG A 192 0.942 -13.702 4.320 1.00 0.00 H new ATOM 0 HE ARG A 192 -0.184 -14.368 1.803 1.00 0.00 H new ATOM 0 HH11 ARG A 192 1.843 -15.828 4.305 1.00 0.00 H new ATOM 0 HH12 ARG A 192 1.289 -17.469 3.957 1.00 0.00 H new ATOM 0 HH21 ARG A 192 -0.886 -16.479 1.365 1.00 0.00 H new ATOM 0 HH22 ARG A 192 -0.248 -17.835 2.301 1.00 0.00 H new ATOM 113 N VAL A 193 1.459 -8.657 0.547 1.00 0.00 N ATOM 114 CA VAL A 193 0.877 -7.322 0.641 1.00 0.00 C ATOM 115 C VAL A 193 -0.502 -7.268 -0.012 1.00 0.00 C ATOM 116 O VAL A 193 -1.069 -8.293 -0.391 1.00 0.00 O ATOM 117 CB VAL A 193 1.794 -6.264 -0.006 1.00 0.00 C ATOM 118 CG1 VAL A 193 3.153 -6.246 0.676 1.00 0.00 C ATOM 119 CG2 VAL A 193 1.944 -6.519 -1.499 1.00 0.00 C ATOM 0 H VAL A 193 1.487 -9.039 -0.398 1.00 0.00 H new ATOM 0 HA VAL A 193 0.772 -7.097 1.702 1.00 0.00 H new ATOM 0 HB VAL A 193 1.332 -5.286 0.125 1.00 0.00 H new ATOM 0 HG11 VAL A 193 3.786 -5.493 0.206 1.00 0.00 H new ATOM 0 HG12 VAL A 193 3.027 -6.006 1.732 1.00 0.00 H new ATOM 0 HG13 VAL A 193 3.621 -7.226 0.580 1.00 0.00 H new ATOM 0 HG21 VAL A 193 2.595 -5.761 -1.934 1.00 0.00 H new ATOM 0 HG22 VAL A 193 2.380 -7.505 -1.658 1.00 0.00 H new ATOM 0 HG23 VAL A 193 0.965 -6.474 -1.976 1.00 0.00 H new ATOM 129 N CYS A 194 -1.045 -6.060 -0.102 1.00 0.00 N ATOM 130 CA CYS A 194 -2.372 -5.833 -0.661 1.00 0.00 C ATOM 131 C CYS A 194 -2.580 -6.534 -1.999 1.00 0.00 C ATOM 132 O CYS A 194 -1.789 -6.386 -2.930 1.00 0.00 O ATOM 133 CB CYS A 194 -2.618 -4.334 -0.821 1.00 0.00 C ATOM 134 SG CYS A 194 -4.168 -3.915 -1.680 1.00 0.00 S ATOM 0 H CYS A 194 -0.577 -5.209 0.211 1.00 0.00 H new ATOM 0 HA CYS A 194 -3.089 -6.261 0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 194 -2.627 -3.872 0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 194 -1.783 -3.897 -1.369 1.00 0.00 H new ATOM 139 N LYS A 195 -3.696 -7.250 -2.092 1.00 0.00 N ATOM 140 CA LYS A 195 -4.083 -7.927 -3.309 1.00 0.00 C ATOM 141 C LYS A 195 -5.541 -7.606 -3.587 1.00 0.00 C ATOM 142 O LYS A 195 -6.419 -8.463 -3.481 1.00 0.00 O ATOM 143 CB LYS A 195 -3.881 -9.432 -3.192 1.00 0.00 C ATOM 144 CG LYS A 195 -2.749 -9.836 -2.262 1.00 0.00 C ATOM 145 CD LYS A 195 -2.607 -11.347 -2.179 1.00 0.00 C ATOM 146 CE LYS A 195 -3.855 -11.991 -1.597 1.00 0.00 C ATOM 147 NZ LYS A 195 -3.524 -13.137 -0.705 1.00 0.00 N ATOM 0 H LYS A 195 -4.353 -7.373 -1.321 1.00 0.00 H new ATOM 0 HA LYS A 195 -3.457 -7.582 -4.132 1.00 0.00 H new ATOM 0 HB2 LYS A 195 -4.807 -9.886 -2.838 1.00 0.00 H new ATOM 0 HB3 LYS A 195 -3.685 -9.840 -4.184 1.00 0.00 H new ATOM 0 HG2 LYS A 195 -1.814 -9.401 -2.615 1.00 0.00 H new ATOM 0 HG3 LYS A 195 -2.933 -9.432 -1.267 1.00 0.00 H new ATOM 0 HD2 LYS A 195 -2.417 -11.751 -3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 195 -1.744 -11.599 -1.562 1.00 0.00 H new ATOM 0 HE2 LYS A 195 -4.420 -11.246 -1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 195 -4.497 -12.335 -2.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 -4.402 -13.549 -0.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 -3.007 -13.859 -1.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 -2.932 -12.804 0.083 1.00 0.00 H new ATOM 161 N CYS A 196 -5.779 -6.355 -3.931 1.00 0.00 N ATOM 162 CA CYS A 196 -7.124 -5.871 -4.224 1.00 0.00 C ATOM 163 C CYS A 196 -7.263 -5.503 -5.700 1.00 0.00 C ATOM 164 O CYS A 196 -6.355 -4.910 -6.285 1.00 0.00 O ATOM 165 CB CYS A 196 -7.453 -4.649 -3.358 1.00 0.00 C ATOM 166 SG CYS A 196 -7.732 -5.023 -1.592 1.00 0.00 S ATOM 0 H CYS A 196 -5.052 -5.644 -4.016 1.00 0.00 H new ATOM 0 HA CYS A 196 -7.825 -6.674 -3.996 1.00 0.00 H new ATOM 0 HB2 CYS A 196 -6.636 -3.932 -3.440 1.00 0.00 H new ATOM 0 HB3 CYS A 196 -8.344 -4.165 -3.759 1.00 0.00 H new ATOM 171 N PRO A 197 -8.407 -5.837 -6.323 1.00 0.00 N ATOM 172 CA PRO A 197 -8.652 -5.524 -7.733 1.00 0.00 C ATOM 173 C PRO A 197 -8.795 -4.023 -7.955 1.00 0.00 C ATOM 174 O PRO A 197 -9.898 -3.480 -7.906 1.00 0.00 O ATOM 175 CB PRO A 197 -9.970 -6.240 -8.039 1.00 0.00 C ATOM 176 CG PRO A 197 -10.647 -6.366 -6.718 1.00 0.00 C ATOM 177 CD PRO A 197 -9.550 -6.533 -5.704 1.00 0.00 C ATOM 0 HA PRO A 197 -7.831 -5.840 -8.376 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -10.577 -5.669 -8.742 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -9.795 -7.217 -8.489 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -11.247 -5.482 -6.501 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -11.323 -7.221 -6.706 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.818 -6.091 -4.745 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -9.329 -7.584 -5.520 1.00 0.00 H new ATOM 185 N ARG A 198 -7.668 -3.354 -8.181 1.00 0.00 N ATOM 186 CA ARG A 198 -7.664 -1.912 -8.389 1.00 0.00 C ATOM 187 C ARG A 198 -8.036 -1.188 -7.098 1.00 0.00 C ATOM 188 O ARG A 198 -9.189 -0.810 -6.896 1.00 0.00 O ATOM 189 CB ARG A 198 -8.622 -1.527 -9.509 1.00 0.00 C ATOM 190 CG ARG A 198 -7.937 -0.877 -10.701 1.00 0.00 C ATOM 191 CD ARG A 198 -8.906 -0.661 -11.852 1.00 0.00 C ATOM 192 NE ARG A 198 -8.303 0.104 -12.940 1.00 0.00 N ATOM 193 CZ ARG A 198 -9.000 0.677 -13.920 1.00 0.00 C ATOM 194 NH1 ARG A 198 -10.323 0.573 -13.952 1.00 0.00 N ATOM 195 NH2 ARG A 198 -8.372 1.356 -14.870 1.00 0.00 N ATOM 0 H ARG A 198 -6.746 -3.789 -8.225 1.00 0.00 H new ATOM 0 HA ARG A 198 -6.658 -1.610 -8.680 1.00 0.00 H new ATOM 0 HB2 ARG A 198 -9.150 -2.419 -9.846 1.00 0.00 H new ATOM 0 HB3 ARG A 198 -9.372 -0.842 -9.114 1.00 0.00 H new ATOM 0 HG2 ARG A 198 -7.510 0.079 -10.399 1.00 0.00 H new ATOM 0 HG3 ARG A 198 -7.110 -1.505 -11.033 1.00 0.00 H new ATOM 0 HD2 ARG A 198 -9.240 -1.627 -12.230 1.00 0.00 H new ATOM 0 HD3 ARG A 198 -9.790 -0.138 -11.488 1.00 0.00 H new ATOM 0 HE ARG A 198 -7.288 0.206 -12.950 1.00 0.00 H new ATOM 0 HH11 ARG A 198 -10.811 0.052 -13.224 1.00 0.00 H new ATOM 0 HH12 ARG A 198 -10.851 1.014 -14.705 1.00 0.00 H new ATOM 0 HH21 ARG A 198 -7.356 1.439 -14.850 1.00 0.00 H new ATOM 0 HH22 ARG A 198 -8.905 1.795 -15.621 1.00 0.00 H new ATOM 209 N PRO A 199 -7.055 -0.995 -6.199 1.00 0.00 N ATOM 210 CA PRO A 199 -7.277 -0.324 -4.915 1.00 0.00 C ATOM 211 C PRO A 199 -8.055 0.981 -5.063 1.00 0.00 C ATOM 212 O PRO A 199 -8.180 1.520 -6.162 1.00 0.00 O ATOM 213 CB PRO A 199 -5.859 -0.049 -4.415 1.00 0.00 C ATOM 214 CG PRO A 199 -5.033 -1.129 -5.023 1.00 0.00 C ATOM 215 CD PRO A 199 -5.651 -1.422 -6.363 1.00 0.00 C ATOM 0 HA PRO A 199 -7.876 -0.931 -4.236 1.00 0.00 H new ATOM 0 HB2 PRO A 199 -5.513 0.937 -4.725 1.00 0.00 H new ATOM 0 HB3 PRO A 199 -5.810 -0.077 -3.326 1.00 0.00 H new ATOM 0 HG2 PRO A 199 -3.996 -0.812 -5.133 1.00 0.00 H new ATOM 0 HG3 PRO A 199 -5.029 -2.018 -4.393 1.00 0.00 H new ATOM 0 HD2 PRO A 199 -5.155 -0.871 -7.162 1.00 0.00 H new ATOM 0 HD3 PRO A 199 -5.581 -2.480 -6.614 1.00 0.00 H new ATOM 223 N VAL A 200 -8.574 1.482 -3.947 1.00 0.00 N ATOM 224 CA VAL A 200 -9.340 2.723 -3.950 1.00 0.00 C ATOM 225 C VAL A 200 -8.422 3.934 -3.806 1.00 0.00 C ATOM 226 O VAL A 200 -7.485 3.924 -3.010 1.00 0.00 O ATOM 227 CB VAL A 200 -10.384 2.739 -2.816 1.00 0.00 C ATOM 228 CG1 VAL A 200 -9.704 2.676 -1.456 1.00 0.00 C ATOM 229 CG2 VAL A 200 -11.271 3.971 -2.920 1.00 0.00 C ATOM 0 H VAL A 200 -8.478 1.048 -3.029 1.00 0.00 H new ATOM 0 HA VAL A 200 -9.857 2.777 -4.908 1.00 0.00 H new ATOM 0 HB VAL A 200 -11.015 1.856 -2.920 1.00 0.00 H new ATOM 0 HG11 VAL A 200 -10.460 2.688 -0.670 1.00 0.00 H new ATOM 0 HG12 VAL A 200 -9.120 1.758 -1.383 1.00 0.00 H new ATOM 0 HG13 VAL A 200 -9.045 3.536 -1.339 1.00 0.00 H new ATOM 0 HG21 VAL A 200 -12.001 3.963 -2.111 1.00 0.00 H new ATOM 0 HG22 VAL A 200 -10.657 4.869 -2.846 1.00 0.00 H new ATOM 0 HG23 VAL A 200 -11.791 3.965 -3.878 1.00 0.00 H new ATOM 239 N VAL A 201 -8.701 4.977 -4.583 1.00 0.00 N ATOM 240 CA VAL A 201 -7.902 6.194 -4.541 1.00 0.00 C ATOM 241 C VAL A 201 -8.645 7.315 -3.821 1.00 0.00 C ATOM 242 O VAL A 201 -9.712 7.746 -4.259 1.00 0.00 O ATOM 243 CB VAL A 201 -7.529 6.671 -5.959 1.00 0.00 C ATOM 244 CG1 VAL A 201 -6.564 7.845 -5.893 1.00 0.00 C ATOM 245 CG2 VAL A 201 -6.934 5.529 -6.770 1.00 0.00 C ATOM 0 H VAL A 201 -9.474 5.002 -5.248 1.00 0.00 H new ATOM 0 HA VAL A 201 -6.990 5.954 -3.994 1.00 0.00 H new ATOM 0 HB VAL A 201 -8.438 7.005 -6.458 1.00 0.00 H new ATOM 0 HG11 VAL A 201 -6.313 8.167 -6.904 1.00 0.00 H new ATOM 0 HG12 VAL A 201 -7.031 8.670 -5.355 1.00 0.00 H new ATOM 0 HG13 VAL A 201 -5.656 7.541 -5.373 1.00 0.00 H new ATOM 0 HG21 VAL A 201 -6.677 5.886 -7.767 1.00 0.00 H new ATOM 0 HG22 VAL A 201 -6.036 5.160 -6.275 1.00 0.00 H new ATOM 0 HG23 VAL A 201 -7.662 4.722 -6.850 1.00 0.00 H new ATOM 255 N LYS A 202 -8.076 7.781 -2.715 1.00 0.00 N ATOM 256 CA LYS A 202 -8.685 8.852 -1.935 1.00 0.00 C ATOM 257 C LYS A 202 -8.110 10.209 -2.331 1.00 0.00 C ATOM 258 O LYS A 202 -6.947 10.310 -2.721 1.00 0.00 O ATOM 259 CB LYS A 202 -8.473 8.607 -0.438 1.00 0.00 C ATOM 260 CG LYS A 202 -9.764 8.354 0.326 1.00 0.00 C ATOM 261 CD LYS A 202 -10.343 9.644 0.884 1.00 0.00 C ATOM 262 CE LYS A 202 -11.856 9.690 0.728 1.00 0.00 C ATOM 263 NZ LYS A 202 -12.523 10.239 1.941 1.00 0.00 N ATOM 0 H LYS A 202 -7.194 7.434 -2.338 1.00 0.00 H new ATOM 0 HA LYS A 202 -9.755 8.858 -2.145 1.00 0.00 H new ATOM 0 HB2 LYS A 202 -7.810 7.751 -0.309 1.00 0.00 H new ATOM 0 HB3 LYS A 202 -7.967 9.470 -0.005 1.00 0.00 H new ATOM 0 HG2 LYS A 202 -10.492 7.883 -0.334 1.00 0.00 H new ATOM 0 HG3 LYS A 202 -9.575 7.656 1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 202 -10.082 9.735 1.938 1.00 0.00 H new ATOM 0 HD3 LYS A 202 -9.897 10.496 0.371 1.00 0.00 H new ATOM 0 HE2 LYS A 202 -12.113 10.302 -0.136 1.00 0.00 H new ATOM 0 HE3 LYS A 202 -12.231 8.686 0.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 202 -13.553 10.254 1.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 202 -12.299 9.641 2.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 202 -12.184 11.207 2.115 1.00 0.00 H new ATOM 277 N SER A 203 -8.932 11.247 -2.228 1.00 0.00 N ATOM 278 CA SER A 203 -8.505 12.598 -2.576 1.00 0.00 C ATOM 279 C SER A 203 -8.448 13.486 -1.337 1.00 0.00 C ATOM 280 O SER A 203 -8.591 13.009 -0.212 1.00 0.00 O ATOM 281 CB SER A 203 -9.455 13.206 -3.610 1.00 0.00 C ATOM 282 OG SER A 203 -10.666 13.624 -3.005 1.00 0.00 O ATOM 0 H SER A 203 -9.898 11.180 -1.907 1.00 0.00 H new ATOM 0 HA SER A 203 -7.505 12.537 -3.004 1.00 0.00 H new ATOM 0 HB2 SER A 203 -8.975 14.056 -4.095 1.00 0.00 H new ATOM 0 HB3 SER A 203 -9.668 12.473 -4.389 1.00 0.00 H new ATOM 0 HG SER A 203 -11.255 14.010 -3.686 1.00 0.00 H new ATOM 288 N GLY A 204 -8.237 14.781 -1.553 1.00 0.00 N ATOM 289 CA GLY A 204 -8.167 15.715 -0.444 1.00 0.00 C ATOM 290 C GLY A 204 -6.745 15.946 0.028 1.00 0.00 C ATOM 291 O GLY A 204 -6.023 14.998 0.335 1.00 0.00 O ATOM 0 H GLY A 204 -8.113 15.200 -2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 204 -8.606 16.666 -0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 204 -8.765 15.336 0.385 1.00 0.00 H new ATOM 295 N ASP A 205 -6.342 17.212 0.087 1.00 0.00 N ATOM 296 CA ASP A 205 -4.997 17.566 0.526 1.00 0.00 C ATOM 297 C ASP A 205 -5.032 18.268 1.879 1.00 0.00 C ATOM 298 O ASP A 205 -4.235 19.168 2.144 1.00 0.00 O ATOM 299 CB ASP A 205 -4.321 18.466 -0.510 1.00 0.00 C ATOM 300 CG ASP A 205 -4.247 17.817 -1.879 1.00 0.00 C ATOM 301 OD1 ASP A 205 -4.369 16.576 -1.956 1.00 0.00 O ATOM 302 OD2 ASP A 205 -4.070 18.551 -2.875 1.00 0.00 O ATOM 0 H ASP A 205 -6.927 18.009 -0.164 1.00 0.00 H new ATOM 0 HA ASP A 205 -4.422 16.646 0.630 1.00 0.00 H new ATOM 0 HB2 ASP A 205 -4.870 19.405 -0.585 1.00 0.00 H new ATOM 0 HB3 ASP A 205 -3.314 18.711 -0.172 1.00 0.00 H new ATOM 307 N LYS A 206 -5.961 17.850 2.734 1.00 0.00 N ATOM 308 CA LYS A 206 -6.100 18.437 4.061 1.00 0.00 C ATOM 309 C LYS A 206 -5.604 17.475 5.135 1.00 0.00 C ATOM 310 O LYS A 206 -5.021 16.433 4.772 1.00 0.00 O ATOM 311 CB LYS A 206 -7.559 18.812 4.327 1.00 0.00 C ATOM 312 CG LYS A 206 -7.899 20.244 3.941 1.00 0.00 C ATOM 313 CD LYS A 206 -8.633 20.966 5.061 1.00 0.00 C ATOM 314 CE LYS A 206 -7.723 21.226 6.251 1.00 0.00 C ATOM 315 NZ LYS A 206 -7.665 22.672 6.602 1.00 0.00 N ATOM 316 OXT LYS A 206 -5.806 17.772 6.333 1.00 0.00 O ATOM 0 H LYS A 206 -6.629 17.106 2.530 1.00 0.00 H new ATOM 0 HA LYS A 206 -5.490 19.339 4.098 1.00 0.00 H new ATOM 0 HB2 LYS A 206 -8.207 18.132 3.774 1.00 0.00 H new ATOM 0 HB3 LYS A 206 -7.775 18.669 5.386 1.00 0.00 H new ATOM 0 HG2 LYS A 206 -6.983 20.783 3.698 1.00 0.00 H new ATOM 0 HG3 LYS A 206 -8.516 20.243 3.042 1.00 0.00 H new ATOM 0 HD2 LYS A 206 -9.025 21.912 4.689 1.00 0.00 H new ATOM 0 HD3 LYS A 206 -9.488 20.370 5.380 1.00 0.00 H new ATOM 0 HE2 LYS A 206 -8.079 20.658 7.111 1.00 0.00 H new ATOM 0 HE3 LYS A 206 -6.719 20.867 6.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 206 -7.034 22.806 7.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 206 -7.301 23.212 5.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 206 -8.619 23.009 6.843 1.00 0.00 H new TER 330 LYS A 206 ATOM 331 N SER B 7 -1.185 20.880 7.973 1.00 0.00 N ATOM 332 CA SER B 7 0.172 20.618 8.520 1.00 0.00 C ATOM 333 C SER B 7 0.588 19.168 8.290 1.00 0.00 C ATOM 334 O SER B 7 0.496 18.334 9.191 1.00 0.00 O ATOM 335 CB SER B 7 0.163 20.932 10.018 1.00 0.00 C ATOM 336 OG SER B 7 0.047 22.326 10.245 1.00 0.00 O ATOM 0 HA SER B 7 0.894 21.253 8.006 1.00 0.00 H new ATOM 0 HB2 SER B 7 -0.667 20.412 10.497 1.00 0.00 H new ATOM 0 HB3 SER B 7 1.079 20.561 10.476 1.00 0.00 H new ATOM 0 HG SER B 7 -0.498 22.728 9.537 1.00 0.00 H new ATOM 344 N HIS B 8 1.047 18.875 7.078 1.00 0.00 N ATOM 345 CA HIS B 8 1.480 17.527 6.728 1.00 0.00 C ATOM 346 C HIS B 8 2.992 17.478 6.512 1.00 0.00 C ATOM 347 O HIS B 8 3.488 17.879 5.460 1.00 0.00 O ATOM 348 CB HIS B 8 0.758 17.047 5.466 1.00 0.00 C ATOM 349 CG HIS B 8 0.635 18.097 4.405 1.00 0.00 C ATOM 350 ND1 HIS B 8 1.719 18.613 3.728 1.00 0.00 N ATOM 351 CD2 HIS B 8 -0.454 18.728 3.905 1.00 0.00 C ATOM 352 CE1 HIS B 8 1.303 19.517 2.858 1.00 0.00 C ATOM 353 NE2 HIS B 8 -0.011 19.605 2.945 1.00 0.00 N ATOM 0 H HIS B 8 1.129 19.554 6.321 1.00 0.00 H new ATOM 0 HA HIS B 8 1.228 16.866 7.557 1.00 0.00 H new ATOM 0 HB2 HIS B 8 1.293 16.190 5.056 1.00 0.00 H new ATOM 0 HB3 HIS B 8 -0.239 16.700 5.738 1.00 0.00 H new ATOM 0 HD1 HIS B 8 2.691 18.340 3.875 1.00 0.00 H new ATOM 0 HD2 HIS B 8 -1.480 18.571 4.205 1.00 0.00 H new ATOM 0 HE1 HIS B 8 1.931 20.087 2.190 1.00 0.00 H new ATOM 362 N PRO B 9 3.749 16.986 7.511 1.00 0.00 N ATOM 363 CA PRO B 9 5.210 16.891 7.420 1.00 0.00 C ATOM 364 C PRO B 9 5.667 16.144 6.171 1.00 0.00 C ATOM 365 O PRO B 9 4.863 15.831 5.293 1.00 0.00 O ATOM 366 CB PRO B 9 5.597 16.111 8.679 1.00 0.00 C ATOM 367 CG PRO B 9 4.488 16.367 9.638 1.00 0.00 C ATOM 368 CD PRO B 9 3.243 16.488 8.804 1.00 0.00 C ATOM 0 HA PRO B 9 5.676 17.874 7.351 1.00 0.00 H new ATOM 0 HB2 PRO B 9 5.701 15.047 8.469 1.00 0.00 H new ATOM 0 HB3 PRO B 9 6.552 16.452 9.078 1.00 0.00 H new ATOM 0 HG2 PRO B 9 4.398 15.554 10.358 1.00 0.00 H new ATOM 0 HG3 PRO B 9 4.667 17.279 10.208 1.00 0.00 H new ATOM 0 HD2 PRO B 9 2.737 15.529 8.696 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.526 17.178 9.249 1.00 0.00 H new ATOM 376 N GLU B 10 6.964 15.860 6.100 1.00 0.00 N ATOM 377 CA GLU B 10 7.530 15.148 4.959 1.00 0.00 C ATOM 378 C GLU B 10 7.522 13.638 5.193 1.00 0.00 C ATOM 379 O GLU B 10 8.475 12.942 4.841 1.00 0.00 O ATOM 380 CB GLU B 10 8.959 15.627 4.692 1.00 0.00 C ATOM 381 CG GLU B 10 9.118 17.138 4.765 1.00 0.00 C ATOM 382 CD GLU B 10 10.098 17.572 5.837 1.00 0.00 C ATOM 383 OE1 GLU B 10 9.672 17.733 7.001 1.00 0.00 O ATOM 384 OE2 GLU B 10 11.291 17.753 5.513 1.00 0.00 O ATOM 0 H GLU B 10 7.643 16.112 6.819 1.00 0.00 H new ATOM 0 HA GLU B 10 6.911 15.363 4.088 1.00 0.00 H new ATOM 0 HB2 GLU B 10 9.630 15.164 5.416 1.00 0.00 H new ATOM 0 HB3 GLU B 10 9.270 15.285 3.705 1.00 0.00 H new ATOM 0 HG2 GLU B 10 9.455 17.511 3.798 1.00 0.00 H new ATOM 0 HG3 GLU B 10 8.147 17.592 4.961 1.00 0.00 H new ATOM 391 N ASP B 11 6.444 13.139 5.787 1.00 0.00 N ATOM 392 CA ASP B 11 6.316 11.712 6.064 1.00 0.00 C ATOM 393 C ASP B 11 4.849 11.315 6.199 1.00 0.00 C ATOM 394 O ASP B 11 3.973 12.170 6.335 1.00 0.00 O ATOM 395 CB ASP B 11 7.077 11.350 7.341 1.00 0.00 C ATOM 396 CG ASP B 11 8.418 10.707 7.051 1.00 0.00 C ATOM 397 OD1 ASP B 11 9.414 11.448 6.911 1.00 0.00 O ATOM 398 OD2 ASP B 11 8.472 9.462 6.964 1.00 0.00 O ATOM 0 H ASP B 11 5.646 13.700 6.086 1.00 0.00 H new ATOM 0 HA ASP B 11 6.746 11.163 5.226 1.00 0.00 H new ATOM 0 HB2 ASP B 11 7.230 12.250 7.937 1.00 0.00 H new ATOM 0 HB3 ASP B 11 6.473 10.669 7.940 1.00 0.00 H new ATOM 403 N ASP B 12 4.589 10.012 6.162 1.00 0.00 N ATOM 404 CA ASP B 12 3.228 9.497 6.280 1.00 0.00 C ATOM 405 C ASP B 12 3.213 7.978 6.129 1.00 0.00 C ATOM 406 O ASP B 12 2.749 7.447 5.121 1.00 0.00 O ATOM 407 CB ASP B 12 2.318 10.143 5.230 1.00 0.00 C ATOM 408 CG ASP B 12 1.314 11.099 5.845 1.00 0.00 C ATOM 409 OD1 ASP B 12 1.589 11.619 6.948 1.00 0.00 O ATOM 410 OD2 ASP B 12 0.256 11.329 5.225 1.00 0.00 O ATOM 0 H ASP B 12 5.303 9.292 6.051 1.00 0.00 H new ATOM 0 HA ASP B 12 2.852 9.750 7.271 1.00 0.00 H new ATOM 0 HB2 ASP B 12 2.929 10.680 4.504 1.00 0.00 H new ATOM 0 HB3 ASP B 12 1.786 9.363 4.685 1.00 0.00 H new ATOM 415 N TRP B 13 3.729 7.284 7.141 1.00 0.00 N ATOM 416 CA TRP B 13 3.785 5.822 7.133 1.00 0.00 C ATOM 417 C TRP B 13 4.948 5.326 6.282 1.00 0.00 C ATOM 418 O TRP B 13 4.817 5.165 5.069 1.00 0.00 O ATOM 419 CB TRP B 13 2.471 5.227 6.616 1.00 0.00 C ATOM 420 CG TRP B 13 2.025 4.015 7.373 1.00 0.00 C ATOM 421 CD1 TRP B 13 0.932 3.911 8.185 1.00 0.00 C ATOM 422 CD2 TRP B 13 2.659 2.731 7.387 1.00 0.00 C ATOM 423 NE1 TRP B 13 0.851 2.643 8.707 1.00 0.00 N ATOM 424 CE2 TRP B 13 1.900 1.899 8.231 1.00 0.00 C ATOM 425 CE3 TRP B 13 3.796 2.205 6.768 1.00 0.00 C ATOM 426 CZ2 TRP B 13 2.243 0.571 8.472 1.00 0.00 C ATOM 427 CZ3 TRP B 13 4.134 0.885 7.007 1.00 0.00 C ATOM 428 CH2 TRP B 13 3.360 0.082 7.852 1.00 0.00 C ATOM 0 H TRP B 13 4.117 7.712 7.982 1.00 0.00 H new ATOM 0 HA TRP B 13 3.938 5.492 8.161 1.00 0.00 H new ATOM 0 HB2 TRP B 13 1.691 5.987 6.670 1.00 0.00 H new ATOM 0 HB3 TRP B 13 2.589 4.966 5.564 1.00 0.00 H new ATOM 0 HD1 TRP B 13 0.233 4.709 8.387 1.00 0.00 H new ATOM 0 HE1 TRP B 13 0.128 2.309 9.345 1.00 0.00 H new ATOM 0 HE3 TRP B 13 4.400 2.818 6.115 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 1.648 -0.051 9.125 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 5.010 0.467 6.533 1.00 0.00 H new ATOM 0 HH2 TRP B 13 3.650 -0.945 8.018 1.00 0.00 H new ATOM 439 N LEU B 14 6.079 5.073 6.940 1.00 0.00 N ATOM 440 CA LEU B 14 7.285 4.582 6.302 1.00 0.00 C ATOM 441 C LEU B 14 7.397 5.007 4.842 1.00 0.00 C ATOM 442 O LEU B 14 7.754 4.207 3.981 1.00 0.00 O ATOM 443 CB LEU B 14 7.336 3.074 6.436 1.00 0.00 C ATOM 444 CG LEU B 14 8.047 2.553 7.686 1.00 0.00 C ATOM 445 CD1 LEU B 14 7.419 3.141 8.941 1.00 0.00 C ATOM 446 CD2 LEU B 14 8.002 1.033 7.728 1.00 0.00 C ATOM 0 H LEU B 14 6.177 5.208 7.946 1.00 0.00 H new ATOM 0 HA LEU B 14 8.141 5.029 6.809 1.00 0.00 H new ATOM 0 HB2 LEU B 14 6.316 2.691 6.432 1.00 0.00 H new ATOM 0 HB3 LEU B 14 7.834 2.664 5.557 1.00 0.00 H new ATOM 0 HG LEU B 14 9.090 2.866 7.646 1.00 0.00 H new ATOM 0 HD11 LEU B 14 7.938 2.759 9.820 1.00 0.00 H new ATOM 0 HD12 LEU B 14 7.501 4.228 8.914 1.00 0.00 H new ATOM 0 HD13 LEU B 14 6.367 2.858 8.989 1.00 0.00 H new ATOM 0 HD21 LEU B 14 8.512 0.678 8.624 1.00 0.00 H new ATOM 0 HD22 LEU B 14 6.964 0.700 7.746 1.00 0.00 H new ATOM 0 HD23 LEU B 14 8.497 0.630 6.845 1.00 0.00 H new ATOM 458 N GLU B 15 7.107 6.285 4.601 1.00 0.00 N ATOM 459 CA GLU B 15 7.176 6.902 3.264 1.00 0.00 C ATOM 460 C GLU B 15 5.800 6.988 2.589 1.00 0.00 C ATOM 461 O GLU B 15 5.512 6.277 1.629 1.00 0.00 O ATOM 462 CB GLU B 15 8.199 6.196 2.355 1.00 0.00 C ATOM 463 CG GLU B 15 7.664 5.003 1.570 1.00 0.00 C ATOM 464 CD GLU B 15 8.698 3.908 1.395 1.00 0.00 C ATOM 465 OE1 GLU B 15 9.659 3.866 2.191 1.00 0.00 O ATOM 466 OE2 GLU B 15 8.545 3.091 0.463 1.00 0.00 O ATOM 0 H GLU B 15 6.814 6.933 5.332 1.00 0.00 H new ATOM 0 HA GLU B 15 7.523 7.924 3.417 1.00 0.00 H new ATOM 0 HB2 GLU B 15 8.596 6.925 1.649 1.00 0.00 H new ATOM 0 HB3 GLU B 15 9.034 5.860 2.969 1.00 0.00 H new ATOM 0 HG2 GLU B 15 6.793 4.596 2.084 1.00 0.00 H new ATOM 0 HG3 GLU B 15 7.327 5.340 0.589 1.00 0.00 H new ATOM 473 N ASN B 16 4.959 7.890 3.095 1.00 0.00 N ATOM 474 CA ASN B 16 3.619 8.106 2.546 1.00 0.00 C ATOM 475 C ASN B 16 2.919 6.790 2.216 1.00 0.00 C ATOM 476 O ASN B 16 2.309 6.647 1.155 1.00 0.00 O ATOM 477 CB ASN B 16 3.691 8.989 1.296 1.00 0.00 C ATOM 478 CG ASN B 16 4.667 8.459 0.264 1.00 0.00 C ATOM 479 OD1 ASN B 16 4.310 7.642 -0.584 1.00 0.00 O ATOM 480 ND2 ASN B 16 5.909 8.925 0.330 1.00 0.00 N ATOM 0 H ASN B 16 5.184 8.487 3.890 1.00 0.00 H new ATOM 0 HA ASN B 16 3.031 8.611 3.312 1.00 0.00 H new ATOM 0 HB2 ASN B 16 2.699 9.062 0.849 1.00 0.00 H new ATOM 0 HB3 ASN B 16 3.985 9.998 1.585 1.00 0.00 H new ATOM 0 HD21 ASN B 16 6.610 8.606 -0.339 1.00 0.00 H new ATOM 0 HD22 ASN B 16 6.162 9.602 1.050 1.00 0.00 H new ATOM 487 N ILE B 17 3.005 5.835 3.133 1.00 0.00 N ATOM 488 CA ILE B 17 2.375 4.534 2.943 1.00 0.00 C ATOM 489 C ILE B 17 1.037 4.457 3.671 1.00 0.00 C ATOM 490 O ILE B 17 0.741 5.276 4.540 1.00 0.00 O ATOM 491 CB ILE B 17 3.283 3.399 3.428 1.00 0.00 C ATOM 492 CG1 ILE B 17 4.674 3.523 2.808 1.00 0.00 C ATOM 493 CG2 ILE B 17 2.676 2.040 3.110 1.00 0.00 C ATOM 494 CD1 ILE B 17 5.678 2.542 3.372 1.00 0.00 C ATOM 0 H ILE B 17 3.505 5.936 4.016 1.00 0.00 H new ATOM 0 HA ILE B 17 2.204 4.417 1.873 1.00 0.00 H new ATOM 0 HB ILE B 17 3.377 3.482 4.511 1.00 0.00 H new ATOM 0 HG12 ILE B 17 4.597 3.373 1.731 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.043 4.537 2.963 1.00 0.00 H new ATOM 0 HG21 ILE B 17 3.341 1.253 3.465 1.00 0.00 H new ATOM 0 HG22 ILE B 17 1.709 1.949 3.605 1.00 0.00 H new ATOM 0 HG23 ILE B 17 2.543 1.944 2.032 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.642 2.688 2.885 1.00 0.00 H new ATOM 0 HD12 ILE B 17 5.784 2.706 4.444 1.00 0.00 H new ATOM 0 HD13 ILE B 17 5.332 1.524 3.193 1.00 0.00 H new ATOM 506 N ASP B 18 0.227 3.468 3.309 1.00 0.00 N ATOM 507 CA ASP B 18 -1.079 3.281 3.929 1.00 0.00 C ATOM 508 C ASP B 18 -1.437 1.800 3.982 1.00 0.00 C ATOM 509 O ASP B 18 -1.341 1.092 2.980 1.00 0.00 O ATOM 510 CB ASP B 18 -2.150 4.055 3.158 1.00 0.00 C ATOM 511 CG ASP B 18 -2.531 5.353 3.842 1.00 0.00 C ATOM 512 OD1 ASP B 18 -1.623 6.044 4.352 1.00 0.00 O ATOM 513 OD2 ASP B 18 -3.736 5.680 3.868 1.00 0.00 O ATOM 0 H ASP B 18 0.453 2.783 2.588 1.00 0.00 H new ATOM 0 HA ASP B 18 -1.035 3.665 4.948 1.00 0.00 H new ATOM 0 HB2 ASP B 18 -1.786 4.270 2.153 1.00 0.00 H new ATOM 0 HB3 ASP B 18 -3.037 3.431 3.049 1.00 0.00 H new ATOM 518 N VAL B 19 -1.848 1.335 5.158 1.00 0.00 N ATOM 519 CA VAL B 19 -2.212 -0.065 5.333 1.00 0.00 C ATOM 520 C VAL B 19 -3.647 -0.322 4.883 1.00 0.00 C ATOM 521 O VAL B 19 -4.602 0.049 5.565 1.00 0.00 O ATOM 522 CB VAL B 19 -2.049 -0.515 6.799 1.00 0.00 C ATOM 523 CG1 VAL B 19 -2.411 -1.985 6.955 1.00 0.00 C ATOM 524 CG2 VAL B 19 -0.629 -0.260 7.277 1.00 0.00 C ATOM 0 H VAL B 19 -1.937 1.905 5.999 1.00 0.00 H new ATOM 0 HA VAL B 19 -1.532 -0.647 4.711 1.00 0.00 H new ATOM 0 HB VAL B 19 -2.732 0.070 7.416 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -2.289 -2.281 7.997 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -3.447 -2.139 6.653 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -1.757 -2.589 6.327 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -0.530 -0.583 8.313 1.00 0.00 H new ATOM 0 HG22 VAL B 19 0.070 -0.819 6.655 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -0.407 0.805 7.206 1.00 0.00 H new ATOM 534 N CYS B 20 -3.783 -0.966 3.730 1.00 0.00 N ATOM 535 CA CYS B 20 -5.091 -1.286 3.174 1.00 0.00 C ATOM 536 C CYS B 20 -5.886 -2.165 4.136 1.00 0.00 C ATOM 537 O CYS B 20 -5.748 -3.388 4.136 1.00 0.00 O ATOM 538 CB CYS B 20 -4.920 -1.985 1.830 1.00 0.00 C ATOM 539 SG CYS B 20 -6.483 -2.343 0.956 1.00 0.00 S ATOM 0 H CYS B 20 -2.998 -1.278 3.159 1.00 0.00 H new ATOM 0 HA CYS B 20 -5.647 -0.360 3.026 1.00 0.00 H new ATOM 0 HB2 CYS B 20 -4.294 -1.364 1.189 1.00 0.00 H new ATOM 0 HB3 CYS B 20 -4.384 -2.921 1.988 1.00 0.00 H new ATOM 544 N GLU B 21 -6.713 -1.528 4.961 1.00 0.00 N ATOM 545 CA GLU B 21 -7.529 -2.241 5.940 1.00 0.00 C ATOM 546 C GLU B 21 -8.365 -3.337 5.282 1.00 0.00 C ATOM 547 O GLU B 21 -8.774 -4.293 5.941 1.00 0.00 O ATOM 548 CB GLU B 21 -8.444 -1.263 6.677 1.00 0.00 C ATOM 549 CG GLU B 21 -9.466 -0.589 5.775 1.00 0.00 C ATOM 550 CD GLU B 21 -10.309 0.433 6.512 1.00 0.00 C ATOM 551 OE1 GLU B 21 -9.871 1.598 6.621 1.00 0.00 O ATOM 552 OE2 GLU B 21 -11.410 0.070 6.979 1.00 0.00 O ATOM 0 H GLU B 21 -6.836 -0.515 4.971 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.853 -2.714 6.653 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -8.968 -1.796 7.471 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.833 -0.498 7.156 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.950 -0.101 4.948 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -10.118 -1.347 5.341 1.00 0.00 H new ATOM 559 N ASN B 22 -8.617 -3.195 3.985 1.00 0.00 N ATOM 560 CA ASN B 22 -9.405 -4.179 3.249 1.00 0.00 C ATOM 561 C ASN B 22 -8.822 -5.578 3.415 1.00 0.00 C ATOM 562 O ASN B 22 -9.558 -6.559 3.532 1.00 0.00 O ATOM 563 CB ASN B 22 -9.464 -3.810 1.766 1.00 0.00 C ATOM 564 CG ASN B 22 -10.563 -4.550 1.029 1.00 0.00 C ATOM 565 OD1 ASN B 22 -10.422 -5.728 0.701 1.00 0.00 O ATOM 566 ND2 ASN B 22 -11.666 -3.860 0.764 1.00 0.00 N ATOM 0 H ASN B 22 -8.288 -2.410 3.422 1.00 0.00 H new ATOM 0 HA ASN B 22 -10.416 -4.176 3.657 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -9.624 -2.736 1.668 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -8.504 -4.033 1.300 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -12.439 -4.305 0.270 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -11.740 -2.885 1.055 1.00 0.00 H new ATOM 573 N CYS B 23 -7.496 -5.662 3.423 1.00 0.00 N ATOM 574 CA CYS B 23 -6.813 -6.944 3.573 1.00 0.00 C ATOM 575 C CYS B 23 -5.751 -6.895 4.675 1.00 0.00 C ATOM 576 O CYS B 23 -5.122 -7.909 4.979 1.00 0.00 O ATOM 577 CB CYS B 23 -6.172 -7.361 2.249 1.00 0.00 C ATOM 578 SG CYS B 23 -5.396 -5.995 1.324 1.00 0.00 S ATOM 0 H CYS B 23 -6.873 -4.860 3.328 1.00 0.00 H new ATOM 0 HA CYS B 23 -7.561 -7.683 3.862 1.00 0.00 H new ATOM 0 HB2 CYS B 23 -5.418 -8.123 2.448 1.00 0.00 H new ATOM 0 HB3 CYS B 23 -6.933 -7.823 1.620 1.00 0.00 H new ATOM 583 N HIS B 24 -5.553 -5.715 5.272 1.00 0.00 N ATOM 584 CA HIS B 24 -4.567 -5.535 6.343 1.00 0.00 C ATOM 585 C HIS B 24 -3.146 -5.390 5.793 1.00 0.00 C ATOM 586 O HIS B 24 -2.233 -4.993 6.517 1.00 0.00 O ATOM 587 CB HIS B 24 -4.629 -6.685 7.342 1.00 0.00 C ATOM 588 CG HIS B 24 -4.832 -6.238 8.757 1.00 0.00 C ATOM 589 ND1 HIS B 24 -3.795 -6.066 9.649 1.00 0.00 N ATOM 590 CD2 HIS B 24 -5.963 -5.927 9.434 1.00 0.00 C ATOM 591 CE1 HIS B 24 -4.278 -5.670 10.813 1.00 0.00 C ATOM 592 NE2 HIS B 24 -5.591 -5.576 10.708 1.00 0.00 N ATOM 0 H HIS B 24 -6.065 -4.867 5.030 1.00 0.00 H new ATOM 0 HA HIS B 24 -4.822 -4.608 6.857 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -5.441 -7.356 7.061 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -3.705 -7.260 7.280 1.00 0.00 H new ATOM 0 HD2 HIS B 24 -6.970 -5.951 9.044 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -3.698 -5.459 11.699 1.00 0.00 H new ATOM 0 HE2 HIS B 24 -6.226 -5.289 11.453 1.00 0.00 H new ATOM 601 N TYR B 25 -2.965 -5.702 4.513 1.00 0.00 N ATOM 602 CA TYR B 25 -1.670 -5.598 3.872 1.00 0.00 C ATOM 603 C TYR B 25 -1.294 -4.138 3.643 1.00 0.00 C ATOM 604 O TYR B 25 -2.163 -3.289 3.444 1.00 0.00 O ATOM 605 CB TYR B 25 -1.711 -6.334 2.549 1.00 0.00 C ATOM 606 CG TYR B 25 -1.840 -7.835 2.689 1.00 0.00 C ATOM 607 CD1 TYR B 25 -1.116 -8.528 3.650 1.00 0.00 C ATOM 608 CD2 TYR B 25 -2.687 -8.558 1.858 1.00 0.00 C ATOM 609 CE1 TYR B 25 -1.231 -9.899 3.779 1.00 0.00 C ATOM 610 CE2 TYR B 25 -2.809 -9.929 1.981 1.00 0.00 C ATOM 611 CZ TYR B 25 -2.079 -10.594 2.943 1.00 0.00 C ATOM 612 OH TYR B 25 -2.197 -11.960 3.069 1.00 0.00 O ATOM 0 H TYR B 25 -3.710 -6.031 3.899 1.00 0.00 H new ATOM 0 HA TYR B 25 -0.917 -6.044 4.521 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -2.549 -5.960 1.962 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -0.803 -6.107 1.989 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -0.452 -7.987 4.308 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -3.260 -8.040 1.103 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -0.660 -10.423 4.531 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -3.472 -10.476 1.327 1.00 0.00 H new ATOM 0 HH TYR B 25 -2.835 -12.296 2.406 1.00 0.00 H new ATOM 622 N PRO B 26 0.010 -3.823 3.669 1.00 0.00 N ATOM 623 CA PRO B 26 0.494 -2.460 3.465 1.00 0.00 C ATOM 624 C PRO B 26 0.534 -2.066 1.992 1.00 0.00 C ATOM 625 O PRO B 26 1.457 -2.441 1.268 1.00 0.00 O ATOM 626 CB PRO B 26 1.906 -2.510 4.042 1.00 0.00 C ATOM 627 CG PRO B 26 2.352 -3.914 3.812 1.00 0.00 C ATOM 628 CD PRO B 26 1.116 -4.772 3.904 1.00 0.00 C ATOM 0 HA PRO B 26 -0.155 -1.720 3.934 1.00 0.00 H new ATOM 0 HB2 PRO B 26 2.564 -1.798 3.544 1.00 0.00 H new ATOM 0 HB3 PRO B 26 1.911 -2.261 5.103 1.00 0.00 H new ATOM 0 HG2 PRO B 26 2.824 -4.017 2.835 1.00 0.00 H new ATOM 0 HG3 PRO B 26 3.090 -4.214 4.556 1.00 0.00 H new ATOM 0 HD2 PRO B 26 1.125 -5.568 3.159 1.00 0.00 H new ATOM 0 HD3 PRO B 26 1.032 -5.250 4.880 1.00 0.00 H new ATOM 636 N ILE B 27 -0.461 -1.298 1.554 1.00 0.00 N ATOM 637 CA ILE B 27 -0.515 -0.849 0.169 1.00 0.00 C ATOM 638 C ILE B 27 0.624 0.125 -0.125 1.00 0.00 C ATOM 639 O ILE B 27 0.562 1.303 0.228 1.00 0.00 O ATOM 640 CB ILE B 27 -1.890 -0.211 -0.177 1.00 0.00 C ATOM 641 CG1 ILE B 27 -2.826 -1.273 -0.751 1.00 0.00 C ATOM 642 CG2 ILE B 27 -1.741 0.956 -1.152 1.00 0.00 C ATOM 643 CD1 ILE B 27 -4.166 -0.728 -1.199 1.00 0.00 C ATOM 0 H ILE B 27 -1.235 -0.976 2.135 1.00 0.00 H new ATOM 0 HA ILE B 27 -0.395 -1.727 -0.466 1.00 0.00 H new ATOM 0 HB ILE B 27 -2.319 0.186 0.743 1.00 0.00 H new ATOM 0 HG12 ILE B 27 -2.338 -1.754 -1.599 1.00 0.00 H new ATOM 0 HG13 ILE B 27 -2.991 -2.044 0.002 1.00 0.00 H new ATOM 0 HG21 ILE B 27 -2.723 1.376 -1.370 1.00 0.00 H new ATOM 0 HG22 ILE B 27 -1.109 1.724 -0.706 1.00 0.00 H new ATOM 0 HG23 ILE B 27 -1.285 0.602 -2.076 1.00 0.00 H new ATOM 0 HD11 ILE B 27 -4.775 -1.541 -1.595 1.00 0.00 H new ATOM 0 HD12 ILE B 27 -4.676 -0.272 -0.350 1.00 0.00 H new ATOM 0 HD13 ILE B 27 -4.013 0.022 -1.975 1.00 0.00 H new ATOM 655 N VAL B 28 1.666 -0.389 -0.769 1.00 0.00 N ATOM 656 CA VAL B 28 2.832 0.407 -1.115 1.00 0.00 C ATOM 657 C VAL B 28 2.876 0.553 -2.631 1.00 0.00 C ATOM 658 O VAL B 28 2.298 -0.245 -3.369 1.00 0.00 O ATOM 659 CB VAL B 28 4.149 -0.239 -0.680 1.00 0.00 C ATOM 660 CG1 VAL B 28 5.119 0.782 -0.098 1.00 0.00 C ATOM 661 CG2 VAL B 28 3.935 -1.421 0.256 1.00 0.00 C ATOM 0 H VAL B 28 1.724 -1.364 -1.063 1.00 0.00 H new ATOM 0 HA VAL B 28 2.736 1.362 -0.599 1.00 0.00 H new ATOM 0 HB VAL B 28 4.611 -0.639 -1.582 1.00 0.00 H new ATOM 0 HG11 VAL B 28 6.041 0.281 0.198 1.00 0.00 H new ATOM 0 HG12 VAL B 28 5.343 1.540 -0.849 1.00 0.00 H new ATOM 0 HG13 VAL B 28 4.668 1.257 0.774 1.00 0.00 H new ATOM 0 HG21 VAL B 28 4.900 -1.844 0.535 1.00 0.00 H new ATOM 0 HG22 VAL B 28 3.413 -1.086 1.152 1.00 0.00 H new ATOM 0 HG23 VAL B 28 3.338 -2.181 -0.248 1.00 0.00 H new ATOM 671 N PRO B 29 3.568 1.574 -3.093 1.00 0.00 N ATOM 672 CA PRO B 29 3.731 1.876 -4.497 1.00 0.00 C ATOM 673 C PRO B 29 4.934 1.166 -5.109 1.00 0.00 C ATOM 674 O PRO B 29 6.043 1.230 -4.578 1.00 0.00 O ATOM 675 CB PRO B 29 3.938 3.392 -4.488 1.00 0.00 C ATOM 676 CG PRO B 29 4.495 3.714 -3.130 1.00 0.00 C ATOM 677 CD PRO B 29 4.275 2.504 -2.249 1.00 0.00 C ATOM 0 HA PRO B 29 2.884 1.546 -5.098 1.00 0.00 H new ATOM 0 HB2 PRO B 29 4.625 3.699 -5.277 1.00 0.00 H new ATOM 0 HB3 PRO B 29 2.999 3.917 -4.661 1.00 0.00 H new ATOM 0 HG2 PRO B 29 5.557 3.951 -3.198 1.00 0.00 H new ATOM 0 HG3 PRO B 29 3.999 4.589 -2.710 1.00 0.00 H new ATOM 0 HD2 PRO B 29 5.221 2.087 -1.902 1.00 0.00 H new ATOM 0 HD3 PRO B 29 3.694 2.758 -1.362 1.00 0.00 H new ATOM 685 N LEU B 30 4.705 0.481 -6.226 1.00 0.00 N ATOM 686 CA LEU B 30 5.754 -0.252 -6.909 1.00 0.00 C ATOM 687 C LEU B 30 6.988 0.620 -7.132 1.00 0.00 C ATOM 688 O LEU B 30 6.929 1.843 -7.002 1.00 0.00 O ATOM 689 CB LEU B 30 5.241 -0.783 -8.250 1.00 0.00 C ATOM 690 CG LEU B 30 5.611 -2.235 -8.556 1.00 0.00 C ATOM 691 CD1 LEU B 30 4.757 -3.188 -7.736 1.00 0.00 C ATOM 692 CD2 LEU B 30 5.455 -2.521 -10.042 1.00 0.00 C ATOM 0 H LEU B 30 3.792 0.422 -6.677 1.00 0.00 H new ATOM 0 HA LEU B 30 6.042 -1.091 -6.275 1.00 0.00 H new ATOM 0 HB2 LEU B 30 4.155 -0.689 -8.269 1.00 0.00 H new ATOM 0 HB3 LEU B 30 5.630 -0.149 -9.047 1.00 0.00 H new ATOM 0 HG LEU B 30 6.655 -2.390 -8.283 1.00 0.00 H new ATOM 0 HD11 LEU B 30 5.035 -4.216 -7.967 1.00 0.00 H new ATOM 0 HD12 LEU B 30 4.918 -2.999 -6.675 1.00 0.00 H new ATOM 0 HD13 LEU B 30 3.705 -3.033 -7.977 1.00 0.00 H new ATOM 0 HD21 LEU B 30 5.722 -3.558 -10.243 1.00 0.00 H new ATOM 0 HD22 LEU B 30 4.421 -2.349 -10.339 1.00 0.00 H new ATOM 0 HD23 LEU B 30 6.110 -1.861 -10.610 1.00 0.00 H new ATOM 704 N ASP B 31 8.105 -0.020 -7.465 1.00 0.00 N ATOM 705 CA ASP B 31 9.353 0.695 -7.705 1.00 0.00 C ATOM 706 C ASP B 31 9.197 1.700 -8.842 1.00 0.00 C ATOM 707 O ASP B 31 8.528 1.426 -9.839 1.00 0.00 O ATOM 708 CB ASP B 31 10.476 -0.293 -8.031 1.00 0.00 C ATOM 709 CG ASP B 31 11.752 0.012 -7.273 1.00 0.00 C ATOM 710 OD1 ASP B 31 11.707 0.054 -6.025 1.00 0.00 O ATOM 711 OD2 ASP B 31 12.798 0.210 -7.927 1.00 0.00 O ATOM 0 H ASP B 31 8.171 -1.032 -7.575 1.00 0.00 H new ATOM 0 HA ASP B 31 9.610 1.241 -6.797 1.00 0.00 H new ATOM 0 HB2 ASP B 31 10.147 -1.304 -7.792 1.00 0.00 H new ATOM 0 HB3 ASP B 31 10.678 -0.269 -9.102 1.00 0.00 H new ATOM 716 N GLY B 32 9.817 2.864 -8.686 1.00 0.00 N ATOM 717 CA GLY B 32 9.734 3.892 -9.707 1.00 0.00 C ATOM 718 C GLY B 32 11.078 4.533 -9.995 1.00 0.00 C ATOM 719 O GLY B 32 11.844 4.826 -9.077 1.00 0.00 O ATOM 0 H GLY B 32 10.376 3.114 -7.870 1.00 0.00 H new ATOM 0 HA2 GLY B 32 9.338 3.457 -10.625 1.00 0.00 H new ATOM 0 HA3 GLY B 32 9.029 4.660 -9.388 1.00 0.00 H new ATOM 723 N LYS B 33 11.364 4.749 -11.275 1.00 0.00 N ATOM 724 CA LYS B 33 12.625 5.359 -11.684 1.00 0.00 C ATOM 725 C LYS B 33 12.426 6.253 -12.903 1.00 0.00 C ATOM 726 O LYS B 33 12.780 5.881 -14.023 1.00 0.00 O ATOM 727 CB LYS B 33 13.663 4.277 -11.992 1.00 0.00 C ATOM 728 CG LYS B 33 13.133 3.162 -12.878 1.00 0.00 C ATOM 729 CD LYS B 33 14.238 2.195 -13.276 1.00 0.00 C ATOM 730 CE LYS B 33 15.261 2.858 -14.184 1.00 0.00 C ATOM 731 NZ LYS B 33 15.247 2.277 -15.555 1.00 0.00 N ATOM 0 H LYS B 33 10.741 4.511 -12.046 1.00 0.00 H new ATOM 0 HA LYS B 33 12.987 5.975 -10.860 1.00 0.00 H new ATOM 0 HB2 LYS B 33 14.523 4.738 -12.477 1.00 0.00 H new ATOM 0 HB3 LYS B 33 14.018 3.848 -11.055 1.00 0.00 H new ATOM 0 HG2 LYS B 33 12.346 2.621 -12.353 1.00 0.00 H new ATOM 0 HG3 LYS B 33 12.682 3.590 -13.773 1.00 0.00 H new ATOM 0 HD2 LYS B 33 14.734 1.820 -12.381 1.00 0.00 H new ATOM 0 HD3 LYS B 33 13.803 1.334 -13.784 1.00 0.00 H new ATOM 0 HE2 LYS B 33 15.057 3.927 -14.241 1.00 0.00 H new ATOM 0 HE3 LYS B 33 16.256 2.746 -13.753 1.00 0.00 H new ATOM 0 HZ1 LYS B 33 15.959 2.756 -16.143 1.00 0.00 H new ATOM 0 HZ2 LYS B 33 15.467 1.262 -15.504 1.00 0.00 H new ATOM 0 HZ3 LYS B 33 14.305 2.406 -15.977 1.00 0.00 H new ATOM 745 N GLY B 34 11.857 7.433 -12.680 1.00 0.00 N ATOM 746 CA GLY B 34 11.621 8.362 -13.769 1.00 0.00 C ATOM 747 C GLY B 34 10.176 8.818 -13.838 1.00 0.00 C ATOM 748 O GLY B 34 9.498 8.602 -14.843 1.00 0.00 O ATOM 0 H GLY B 34 11.555 7.763 -11.763 1.00 0.00 H new ATOM 0 HA2 GLY B 34 12.268 9.231 -13.648 1.00 0.00 H new ATOM 0 HA3 GLY B 34 11.895 7.889 -14.712 1.00 0.00 H new ATOM 752 N THR B 35 9.704 9.449 -12.768 1.00 0.00 N ATOM 753 CA THR B 35 8.330 9.936 -12.711 1.00 0.00 C ATOM 754 C THR B 35 8.294 11.461 -12.691 1.00 0.00 C ATOM 755 O THR B 35 8.237 12.038 -11.585 1.00 0.00 O ATOM 756 CB THR B 35 7.622 9.381 -11.475 1.00 0.00 C ATOM 757 OG1 THR B 35 8.043 8.055 -11.208 1.00 0.00 O ATOM 758 CG2 THR B 35 6.114 9.365 -11.606 1.00 0.00 C ATOM 759 OXT THR B 35 8.323 12.066 -13.785 1.00 0.00 O ATOM 0 H THR B 35 10.252 9.635 -11.928 1.00 0.00 H new ATOM 0 HA THR B 35 7.810 9.590 -13.605 1.00 0.00 H new ATOM 0 HB THR B 35 7.894 10.053 -10.661 1.00 0.00 H new ATOM 0 HG1 THR B 35 7.580 7.719 -10.413 1.00 0.00 H new ATOM 0 HG21 THR B 35 5.674 8.960 -10.695 1.00 0.00 H new ATOM 0 HG22 THR B 35 5.752 10.381 -11.763 1.00 0.00 H new ATOM 0 HG23 THR B 35 5.829 8.743 -12.454 1.00 0.00 H new TER 767 THR B 35 HETATM 768 ZN ZN A 207 -5.960 -4.313 -0.221 1.00 0.00 ZN